Gaussian 09 GINC-KIMIK2069 CBGUSER 000188389 EM64L-G09RevD.01 25-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 193.08830319999993 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1915.inp" -scrdir="/scratch/" chk=000188389.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 000188389 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 9 10 11 10 13 8 22 12 26 7 13 8 10 15 9 16 11 17 18 12 19 20 21 14 23 24 25 1.3703 1.4085 1.4566 1.4584 1.4173 1.4281 0.9846 1.4274 0.9855 1.4817 1.3004 1.5433 1.5646 1.1219 1.5489 1.1214 1.5417 1.1194 1.1027 1.5366 1.1172 1.1063 1.1084 1.4702 1.1046 1.1038 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 10 10 8 12 7 6 6 6 8 8 10 4 4 4 7 7 9 1 1 1 8 8 11 2 2 2 3 3 7 2 2 2 9 9 12 5 5 5 11 11 20 3 3 6 13 13 13 23 23 24 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 13 22 26 13 8 10 15 10 15 15 7 9 16 9 16 16 8 11 17 11 17 17 3 7 18 7 18 18 9 12 19 12 19 19 11 20 21 20 21 21 6 14 14 23 24 25 24 25 25 115.5412 107.6072 110.9643 109.8826 109.1225 111.0131 104.6308 108.9716 112.7308 108.2419 111.1952 108.6675 108.2768 102.839 115.0408 109.9514 111.3077 108.3899 107.3443 105.9957 114.2599 108.4157 112.051 108.2246 113.6149 104.4709 103.8198 107.2132 119.0149 109.3434 102.8205 107.6494 113.5409 112.2972 110.6029 109.9908 109.7415 103.1218 111.4572 111.8777 110.3359 114.6721 113.8438 131.4739 111.5359 111.3728 111.3505 107.7913 107.7514 106.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 11 11 11 10 10 10 13 13 13 10 10 22 22 22 26 26 26 13 13 13 7 7 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 4 4 4 7 7 7 16 16 16 1 1 1 8 8 8 17 17 17 2 2 2 9 9 9 19 19 19 3 3 3 6 6 6 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 11 11 11 10 10 10 13 13 8 8 8 12 12 12 7 7 7 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 7 18 9 12 19 2 7 18 6 14 7 9 16 11 20 21 8 10 15 3 14 4 9 16 4 9 16 4 9 16 2 3 18 2 3 18 2 3 18 1 11 17 1 11 17 1 11 17 2 12 19 2 12 19 2 12 19 5 20 21 5 20 21 5 20 21 23 24 25 23 24 25 65.8939 -48.841 179.8939 66.4948 -172.5739 -55.7585 -117.2026 3.8157 130.6231 -3.3292 177.6981 63.9933 -61.604 -179.4934 -62.1863 60.7782 178.3448 123.2685 1.3927 -117.6113 1.1094 179.8553 163.0791 -75.3737 51.2296 -79.9011 41.646 168.2493 43.5218 165.069 -68.3277 114.1428 -3.1829 -122.1905 -6.5992 -123.9249 117.0675 -128.3664 114.3079 -4.6997 -143.1581 97.2106 -28.5276 95.0831 -24.5483 -150.2864 -30.824 -150.4553 83.8065 -146.0849 99.7443 -26.6619 -25.8679 -140.0388 93.5551 97.9399 -16.231 -142.6371 84.5445 -37.406 -161.4763 -157.442 80.6075 -43.4628 -30.1476 -152.0981 83.8316 -178.9079 60.6158 -58.4979 2.3381 -118.1381 122.7481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5576 LenP2D= 19223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.84D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00337 0.00481 0.00840 0.01181 0.01302 0.01382 0.01438 0.01959 0.03201 0.03225 0.04111 0.04380 0.04496 0.04714 0.04833 0.05055 0.05135 0.05645 0.06010 0.06549 0.07404 0.07607 0.07630 0.07783 0.08420 0.08841 0.09001 0.10665 0.11756 0.12164 0.13860 0.15396 0.16000 0.16001 0.16086 0.16241 0.16575 0.17517 0.18489 0.19374 0.20838 0.21944 0.23113 0.24419 0.25153 0.26113 0.27155 0.28204 0.29394 0.31367 0.31503 0.31570 0.31938 0.32816 0.32881 0.33125 0.33221 0.33271 0.33283 0.33309 0.33517 0.35139 0.35784 0.39348 0.41089 0.42185 0.42914 0.45316 0.50465 0.50745 0.62980 RFO step: Lambda=-4.21633239D-07. 1 2 3 0.00198853 0.00000215 0.00000000 0.00000193 0.00000054 0.00000054 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 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 A47 A48 A49 A50 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.77029 2.74603 2.83318 2.81292 2.72028 2.78437 1.87926 2.75676 1.87489 2.82678 2.46119 2.92230 2.96792 2.08571 2.92295 2.07960 2.91722 2.09148 2.07468 2.88911 2.08935 2.10195 2.08421 2.81974 2.07744 2.08702 2.08681 1.97114 1.84400 1.88738 1.87844 1.87302 1.96631 1.84858 1.89874 1.94003 1.87443 1.93631 1.91505 1.90498 1.84004 1.98917 1.90950 1.89912 1.92558 1.87583 1.85168 1.96649 1.88121 1.95991 1.94077 1.96258 1.83177 1.80697 1.88129 2.04086 1.90681 1.83202 1.89603 1.99464 1.91504 1.91568 1.94794 1.94567 1.84800 1.90795 1.91251 1.90035 2.04037 2.00299 2.23977 1.91218 1.92717 1.92958 1.91054 1.91162 1.87233 1.16761 -0.84964 -3.08610 1.18665 -2.95020 -0.90201 -1.98013 0.13118 2.30422 -0.08334 3.06875 1.14296 -1.04823 -3.08568 -0.92627 1.21285 -3.00624 2.22079 0.09640 -1.98605 -0.01139 3.11805 2.96804 -1.17304 0.95728 -1.24346 0.89866 3.02897 0.87757 3.01969 -1.13318 1.95665 -0.13986 -2.20534 -0.18452 -2.28103 1.93668 -2.26898 1.91769 -0.14779 -2.61439 1.57228 -0.59989 1.52119 -0.57533 -2.74749 -0.61484 -2.71136 1.39967 -2.53658 1.70041 -0.45969 -0.41163 -2.45783 1.66526 1.71664 -0.32956 -2.48965 1.12215 -1.03844 -3.11977 -3.07235 1.05025 -1.03108 -0.91260 -3.07318 1.12867 -3.13162 1.04602 -1.02320 0.02190 -2.08364 2.13032 -0.00023 0.00006 -0.00004 -0.00010 0.00017 -0.00012 0.00001 0.00007 0.00003 -0.00003 -0.00004 0.00008 0.00008 -0.00003 0.00006 -0.00001 0.00008 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00047 -0.00009 -0.00020 -0.00025 0.00007 -0.00004 -0.00006 0.00006 0.00008 -0.00001 -0.00002 0.00010 0.00004 -0.00004 0.00010 0.00002 -0.00005 0.00004 0.00003 0.00001 0.00011 0.00003 -0.00002 -0.00012 0.00001 0.00001 0.00003 -0.00005 0.00013 0.00015 0.00025 0.00005 -0.00018 0.00001 0.00025 0.00010 -0.00014 -0.00003 -0.00001 0.00019 0.00025 0.00008 -0.00021 -0.00028 -0.00014 0.00014 0.00025 -0.00007 0.00004 -0.00021 0.00005 -0.00003 0.00011 0.00003 0.00023 -0.00037 0.00021 -0.00002 -0.00012 0.00005 0.00008 -0.00021 0.00017 -0.00021 0.00042 -0.00040 -0.00014 0.00019 -0.00010 -0.00010 0.00020 0.00019 -0.00001 0.00011 -0.00009 -0.00017 -0.00003 -0.00058 -0.00063 -0.00022 -0.00008 0.00008 -0.00023 -0.00059 -0.00058 -0.00088 0.00027 -0.00001 -0.00048 -0.00070 -0.00060 0.00141 0.00086 0.00123 -0.00054 -0.00056 -0.00066 0.00019 0.00052 -0.00080 -0.00050 -0.00097 -0.00084 -0.00054 -0.00101 -0.00091 -0.00061 -0.00107 0.00076 0.00070 0.00060 0.00092 0.00085 0.00075 0.00105 0.00098 0.00088 0.00000 -0.00003 0.00025 -0.00018 -0.00022 0.00007 0.00024 0.00021 0.00050 0.00061 0.00047 0.00064 0.00049 0.00035 0.00052 0.00034 0.00019 0.00037 -0.00020 0.00023 0.00032 0.00007 0.00050 0.00059 0.00004 0.00048 0.00057 -0.00005 -0.00005 -0.00007 -0.00037 -0.00037 -0.00039 -0.00043 0.00012 -0.00010 -0.00040 0.00043 -0.00035 0.00002 -0.00005 -0.00002 -0.00014 -0.00007 0.00029 0.00034 -0.00005 0.00022 -0.00003 0.00030 -0.00003 -0.00001 0.00008 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00007 -0.00012 -0.00049 -0.00043 0.00002 -0.00015 -0.00003 0.00006 0.00013 -0.00021 0.00021 0.00036 -0.00013 -0.00017 -0.00004 -0.00013 0.00010 0.00001 0.00047 0.00021 -0.00004 -0.00046 -0.00017 0.00019 -0.00005 -0.00008 0.00019 0.00010 -0.00031 0.00034 0.00017 -0.00020 -0.00013 -0.00004 -0.00013 0.00002 -0.00002 -0.00013 0.00034 -0.00021 -0.00003 0.00009 -0.00022 0.00013 -0.00002 0.00010 -0.00018 0.00009 0.00001 0.00001 -0.00072 -0.00105 -0.00056 -0.00043 -0.00031 -0.00046 -0.00089 -0.00075 -0.00095 0.00020 0.00074 -0.00079 -0.00089 -0.00085 0.00056 0.00101 0.00089 -0.00088 -0.00093 -0.00119 0.00047 -0.00015 -0.00054 -0.00047 -0.00047 -0.00059 -0.00052 -0.00051 -0.00039 -0.00032 -0.00031 0.00131 0.00099 0.00090 0.00143 0.00111 0.00102 0.00147 0.00115 0.00107 -0.00007 -0.00065 -0.00007 -0.00041 -0.00099 -0.00041 -0.00029 -0.00087 -0.00029 0.00105 0.00069 0.00098 0.00137 0.00100 0.00130 0.00060 0.00023 0.00053 -0.00230 -0.00254 -0.00258 -0.00185 -0.00208 -0.00212 -0.00210 -0.00233 -0.00237 -0.00121 -0.00137 -0.00133 -0.00060 -0.00076 -0.00072 -0.00090 0.00004 -0.00029 -0.00065 0.00050 -0.00039 -0.00005 0.00002 0.00006 -0.00015 -0.00009 0.00039 0.00038 -0.00010 0.00031 -0.00001 0.00026 0.00001 0.00002 0.00010 0.00007 0.00005 -0.00002 -0.00014 0.00000 0.00001 0.00002 -0.00012 0.00001 -0.00033 -0.00018 0.00007 -0.00032 -0.00002 0.00030 0.00022 -0.00035 0.00019 0.00035 0.00006 0.00007 0.00004 -0.00034 -0.00018 -0.00012 0.00061 0.00047 -0.00011 -0.00042 -0.00038 0.00024 -0.00008 0.00003 0.00022 0.00032 -0.00068 0.00054 0.00015 -0.00032 -0.00008 0.00004 -0.00033 0.00019 -0.00023 0.00029 -0.00006 -0.00036 0.00016 -0.00002 -0.00032 0.00033 0.00016 0.00009 -0.00007 0.00000 -0.00017 -0.00002 -0.00129 -0.00167 -0.00078 -0.00051 -0.00023 -0.00069 -0.00148 -0.00132 -0.00183 0.00047 0.00072 -0.00127 -0.00159 -0.00146 0.00197 0.00187 0.00212 -0.00142 -0.00149 -0.00186 0.00066 0.00037 -0.00134 -0.00097 -0.00143 -0.00143 -0.00106 -0.00152 -0.00130 -0.00092 -0.00138 0.00207 0.00169 0.00150 0.00235 0.00196 0.00178 0.00252 0.00214 0.00195 -0.00007 -0.00069 0.00019 -0.00060 -0.00121 -0.00034 -0.00005 -0.00066 0.00021 0.00166 0.00116 0.00163 0.00186 0.00135 0.00182 0.00093 0.00043 0.00090 -0.00250 -0.00230 -0.00225 -0.00178 -0.00158 -0.00153 -0.00205 -0.00185 -0.00180 -0.00126 -0.00142 -0.00141 -0.00097 -0.00113 -0.00112 2.76939 2.74607 2.83288 2.81227 2.72079 2.78399 1.87921 2.75678 1.87496 2.82663 2.46110 2.92269 2.96830 2.08561 2.92326 2.07959 2.91748 2.09149 2.07470 2.88921 2.08942 2.10200 2.08419 2.81960 2.07744 2.08703 2.08682 1.97101 1.84401 1.88705 1.87826 1.87309 1.96599 1.84856 1.89904 1.94025 1.87408 1.93650 1.91540 1.90504 1.84011 1.98920 1.90916 1.89894 1.92546 1.87644 1.85215 1.96637 1.88079 1.95952 1.94102 1.96250 1.83180 1.80719 1.88161 2.04018 1.90735 1.83217 1.89571 1.99455 1.91508 1.91534 1.94813 1.94545 1.84830 1.90789 1.91216 1.90051 2.04035 2.00268 2.24010 1.91234 1.92725 1.92950 1.91054 1.91145 1.87231 1.16632 -0.85131 -3.08688 1.18614 -2.95042 -0.90270 -1.98161 0.12986 2.30239 -0.08287 3.06947 1.14169 -1.04982 -3.08714 -0.92430 1.21472 -3.00412 2.21937 0.09491 -1.98791 -0.01073 3.11842 2.96669 -1.17401 0.95585 -1.24489 0.89760 3.02745 0.87628 3.01876 -1.13457 1.95872 -0.13818 -2.20384 -0.18217 -2.27907 1.93846 -2.26646 1.91982 -0.14584 -2.61446 1.57159 -0.59970 1.52059 -0.57654 -2.74783 -0.61489 -2.71202 1.39988 -2.53491 1.70157 -0.45806 -0.40977 -2.45648 1.66708 1.71758 -0.32913 -2.48875 1.11964 -1.04074 -3.12203 -3.07413 1.04867 -1.03261 -0.91465 -3.07503 1.12687 -3.13288 1.04460 -1.02461 0.02094 -2.08477 2.12920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000036 0.008128 0.001988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.492597e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 9 10 11 10 13 8 22 12 26 7 13 8 10 15 9 16 11 17 18 12 19 20 21 14 23 24 25 1.466 1.4531 1.4993 1.4885 1.4395 1.4734 0.9945 1.4588 0.9921 1.4959 1.3024 1.5464 1.5706 1.1037 1.5468 1.1005 1.5437 1.1068 1.0979 1.5289 1.1056 1.1123 1.1029 1.4921 1.0993 1.1044 1.1043 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A47 A48 A49 A50 10 10 8 12 7 6 6 6 8 8 10 4 4 4 7 7 9 1 1 1 8 8 11 2 2 2 3 3 7 2 2 2 9 9 12 5 5 5 11 11 20 3 3 6 13 13 13 23 23 24 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 13 22 26 13 8 10 15 10 15 15 7 9 16 9 16 16 8 11 17 11 17 17 3 7 18 7 18 18 9 12 19 12 19 19 11 20 21 20 21 21 6 14 14 23 24 25 24 25 25 112.9378 105.6534 108.1391 107.627 107.3161 112.6612 105.9157 108.7897 111.1558 107.3969 110.9426 109.7243 109.1473 105.4263 113.9708 109.4066 108.8114 110.3276 107.4771 106.0937 112.6714 107.7852 112.2946 111.1981 112.4475 104.9527 103.5315 107.79 116.9325 109.252 104.9671 108.6344 114.2843 109.7237 109.7601 111.6088 111.479 105.8828 109.3173 109.579 108.8821 116.9044 114.7631 128.3292 109.56 110.4185 110.5565 109.4657 109.5275 107.2764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 11 10 10 10 13 13 13 10 10 22 22 22 26 26 26 13 13 13 7 7 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 4 4 4 7 7 7 16 16 16 1 1 1 8 8 8 17 17 17 2 2 2 9 9 9 19 19 19 3 3 3 6 6 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 10 10 10 11 11 11 10 10 10 13 13 8 8 8 12 12 12 7 7 7 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 7 18 9 12 19 2 7 18 6 14 7 9 16 11 20 21 8 10 15 3 14 4 9 16 4 9 16 4 9 16 2 3 18 2 3 18 2 3 18 1 11 17 1 11 17 1 11 17 2 12 19 2 12 19 2 12 19 5 20 21 5 20 21 5 20 21 23 24 25 23 24 66.899 -48.6807 -176.8206 67.9899 -169.0339 -51.6814 -113.4531 7.5162 132.0219 -4.7752 175.8262 65.4867 -60.059 -176.7963 -53.0715 69.4912 -172.2446 127.2417 5.5234 -113.7923 -0.6526 178.6512 170.0559 -67.2101 54.848 -71.2448 51.4893 173.5473 50.2813 173.0153 -64.9266 112.1079 -8.0136 -126.3564 -10.572 -130.6934 110.9637 -130.0032 109.8754 -8.4675 -149.7936 90.0847 -34.3709 87.1575 -32.9641 -157.4198 -35.2277 -155.3494 80.1949 -145.3351 97.4263 -26.3381 -23.5846 -140.8233 95.4124 98.3564 -18.8822 -142.6465 64.2942 -59.498 -178.7498 -176.0327 60.1751 -59.0766 -52.2879 -176.0801 64.6682 -179.4286 59.9325 -58.6252 1.255 -119.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.08830319999993 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535680 0.000000 4.192351 2.322871 0.000000 3.500444 3.133465 4.450754 0.000000 4.274555 2.994370 4.288302 5.515160 0.000000 3.325508 3.391232 2.288713 3.705967 5.585948 0.000000 3.302787 2.489536 2.380149 2.414974 5.177698 1.481728 0.000000 2.369872 2.732895 3.546581 1.428144 4.998643 2.493403 1.543250 0.000000 1.370346 2.446584 3.697878 2.413761 3.777549 3.218096 2.608511 1.548929 0.000000 3.883392 1.408543 1.458379 3.164526 4.209782 2.411395 1.564644 2.587619 2.980691 0.000000 2.348217 1.456551 2.893477 3.348293 2.428635 3.433031 2.897535 2.595792 1.541651 2.423774 0.000000 3.300384 2.340044 4.142563 4.243531 1.427438 4.968608 4.341816 3.849936 2.574870 3.663247 1.536560 0.000000 3.817369 3.268778 1.417269 4.585694 5.111062 1.300366 2.269109 3.403490 3.721261 2.320768 3.384400 4.825920 0.000000 4.686051 4.488280 2.419649 6.018527 5.739450 2.526787 3.724519 4.764682 4.888496 3.673118 4.431262 5.737306 1.470184 0.000000 4.268476 3.295313 3.113682 2.530804 6.163120 2.129532 1.121859 2.173497 3.535074 2.230680 3.929138 5.293977 3.001200 4.389396 0.000000 2.480962 3.826654 4.318236 2.002204 5.910977 2.690015 2.195477 1.121376 2.217878 3.546194 3.511272 4.750099 3.831939 5.062862 2.569400 0.000000 1.994052 3.055151 4.703549 2.441456 4.004901 4.272132 3.492016 2.178910 1.119375 3.821942 2.219334 2.624508 4.828482 6.004472 4.259745 2.704853 0.000000 4.937370 1.994013 2.072318 3.592837 4.774510 3.252332 2.310331 3.387073 3.922387 1.102665 3.319514 4.321102 3.112259 4.364740 2.507767 4.342430 4.622185 0.000000 2.449268 2.087204 2.504475 4.194475 2.512397 3.185121 3.140164 3.164454 2.220759 2.645440 1.117200 2.194832 2.823147 3.587416 4.244648 3.922483 3.088936 3.623001 0.000000 4.025303 2.425254 4.587382 4.068493 2.080489 5.475999 4.579068 4.053211 3.020110 3.824052 2.197437 1.106343 5.425567 6.477096 5.374960 5.027770 2.814863 4.250909 3.083243 0.000000 3.136823 3.318284 4.994105 4.646181 1.996139 5.498600 4.981173 4.219673 2.743380 4.560476 2.204292 1.108422 5.462559 6.293123 5.959943 4.939391 2.531703 5.311509 2.721904 1.817946 0.000000 3.906956 2.617142 4.275881 0.984620 5.037954 4.059947 2.641393 2.003821 2.618774 2.872510 3.125311 3.822022 4.714050 6.162018 2.803262 2.858414 2.591766 3.115045 4.080198 3.451964 4.381502 0.000000 4.825605 5.296283 3.375696 6.381725 6.540087 2.737704 4.153443 5.057314 5.261051 4.458760 5.078095 6.433625 2.138682 1.104634 4.743021 5.114549 6.366093 5.207620 4.246475 7.220564 6.860027 6.679276 0.000000 5.713779 5.005661 2.721990 6.677130 6.348078 3.228511 4.296567 5.534528 5.777734 4.058474 5.201528 6.459834 2.136028 1.103800 4.783151 5.889500 6.887804 4.506948 4.405115 7.117088 7.122320 6.741260 1.784294 0.000000 4.635391 4.527209 2.706121 6.427670 5.167855 3.249885 4.304658 5.148746 4.933853 4.024512 4.266147 5.378109 2.135952 1.104060 5.130804 5.527732 6.009695 4.776283 3.256689 6.223232 5.868821 6.499216 1.784051 1.772700 0.000000 4.769241 2.714085 3.844680 5.590087 0.985512 5.478763 5.031468 5.118711 4.127821 3.829260 2.632424 1.991400 4.875481 5.504052 5.945176 6.112669 4.479858 4.223833 2.671721 2.358974 2.842774 5.017017 6.415836 5.963103 4.985972 0.000000 0.8229301 0.6364653 0.4993682 -14.00415 -10.02543 -10.00580 -9.99227 -9.97536 -9.97353 -9.95814 -9.95748 -9.91674 -1.11806 -1.03892 -0.98141 -0.96320 -0.94514 -0.85103 -0.74781 -0.73181 -0.68615 -0.64052 -0.61714 -0.59311 -0.55114 -0.52400 -0.51139 -0.49679 -0.47149 -0.46711 -0.44971 -0.44759 -0.43827 -0.40733 -0.40685 -0.39628 -0.38785 -0.37815 -0.37194 -0.36158 -0.35274 -0.33082 -0.32679 -0.30876 -0.30075 -0.29265 -0.28002 -0.26215 -0.24713 -0.23382 -0.22725 -0.22345 -0.04248 -0.00015 0.03932 0.04290 0.05857 0.06849 0.08532 0.09347 0.10036 0.10302 0.11208 0.11662 0.12203 0.12950 0.13852 0.14854 0.16725 0.16949 0.17137 0.17397 0.18295 0.19445 0.20414 0.20770 0.22756 0.24620 0.25783 0.25989 0.26269 0.28358 0.29623 0.31234 0.32163 0.32880 0.34187 0.35295 0.35372 0.36528 0.37503 0.38754 0.39873 0.40777 0.40944 0.43009 0.43152 0.46155 0.47625 0.48361 0.49595 0.53035 0.54532 0.57035 0.62453 0.62639 0.63356 0.65040 0.67843 0.72587 0.75220 0.77478 0.78884 0.81230 0.83105 0.84189 0.85276 0.86394 0.87515 0.90144 0.92158 0.94664 0.96047 0.98222 0.98912 0.99587 1.01851 1.03241 1.04306 1.06415 1.07481 1.08548 1.09647 1.13179 1.13870 1.15917 1.18862 1.22240 1.25943 1.28247 1.34679 1.39789 1.49240 1.62945 1.70548 1.75045 1.85607 2.00949 22.37889 22.38754 22.49941 22.52138 22.57635 22.60606 22.62360 22.63593 31.53288 41.47769 41.50031 41.51580 41.55016 53.00644 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 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2.333290 3.384308 4.801242 0.000000 4.636843 4.580425 2.469436 6.088784 5.830776 2.516592 3.727855 4.829769 4.901995 3.721028 4.460991 5.723070 1.492144 0.000000 4.240956 3.316042 3.085916 2.607760 6.091350 2.125877 1.103709 2.151789 3.512264 2.219007 3.914354 5.325428 2.949445 4.346392 0.000000 2.539226 3.780678 4.388187 2.060255 5.913189 2.743193 2.175628 1.100477 2.168237 3.519793 3.470527 4.702253 3.899574 5.157534 2.507377 0.000000 2.067257 3.084601 4.793746 2.496880 4.084611 4.208508 3.488973 2.159441 1.106766 3.862748 2.214577 2.647731 4.818550 6.003797 4.263173 2.614956 0.000000 4.999359 2.034750 2.102299 3.422213 4.676749 3.292021 2.287785 3.308111 3.934193 1.097873 3.367739 4.431836 3.138269 4.440921 2.467339 4.242716 4.646992 0.000000 2.446638 2.128264 2.584925 4.132205 2.673712 3.064595 3.065219 3.117029 2.181184 2.645903 1.105638 2.168590 2.777850 3.587641 4.158038 3.871756 3.047386 3.653233 0.000000 3.876369 2.621636 4.848030 3.883845 2.133928 5.447990 4.622606 3.908554 2.832320 4.036284 2.167875 1.112303 5.499474 6.576524 5.460510 4.788566 2.535479 4.563079 3.085370 0.000000 3.158292 3.378061 4.954948 4.814590 2.055530 5.332209 4.981854 4.298960 2.823957 4.586814 2.164235 1.102915 5.286224 6.057748 6.001105 4.981754 2.748595 5.397338 2.529893 1.802127 0.000000 4.032909 2.386420 4.202903 0.994462 4.724506 4.099446 2.680165 2.017991 2.625929 2.752480 2.993286 3.729530 4.676322 6.142415 2.920868 2.886023 2.652413 2.927961 3.929120 3.301917 4.501251 0.000000 4.662557 5.329045 3.399536 6.421380 6.602907 2.668050 4.101445 5.065579 5.188199 4.460608 5.031190 6.335879 2.129176 1.099333 4.649967 5.161845 6.272022 5.236807 4.168110 7.188204 6.538873 6.632246 0.000000 5.673631 5.116844 2.752568 6.720227 6.448639 3.219147 4.289196 5.579485 5.797922 4.109033 5.256301 6.492063 2.143838 1.104403 4.722423 5.951853 6.899931 4.597018 4.438345 7.308058 6.930396 6.709874 1.799284 0.000000 4.633821 4.611564 2.744995 6.493986 5.289112 3.233833 4.309806 5.229389 4.974332 4.060529 4.306989 5.356517 2.145486 1.104290 5.091253 5.647256 6.033038 4.840949 3.288760 6.318144 5.596803 6.453794 1.799878 1.778637 0.000000 4.911091 2.434327 3.831661 5.171137 0.992149 5.396268 4.844798 4.905829 4.061447 3.620451 2.586975 1.997266 4.875803 5.657244 5.713145 5.929496 4.383605 3.986904 2.836070 2.444079 2.873202 4.441208 6.531160 6.139852 5.213345 0.000000 0.8100102 0.6180257 0.5040039 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5570 LenP2D= 19185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.79D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -766.366336784369 -766.381455608130 -0.015118823761 -766.552227499178 -0.170771891048 -766.560188590447 -0.007961091268 -766.585250320935 -0.025061730488 -766.587311075061 -0.002060754126 -766.587336504141 -0.000025429080 -766.587342119694 -0.000005615553 -766.587596409322 -0.000254289629 -766.587596516056 -0.000000106733 -766.587596742622 -0.000000226566 -766.587596788354 -0.000000045731 -766.587596797285 -0.000000008931 -766.587596798702 -0.000000001417 -766.587596798712 -0.000000000010 -766.587596798730 -0.000000000018 -766.587596799 16 7.638926320142e+02 -3.840882082571e+03 1.289643029875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62742824e-01 -5.19457840e-01 8.77759260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010480425 0.003304997 -0.066624312 0.018462516 -0.001733815 0.022200562 -0.008513614 -0.023006701 0.000548673 0.010248851 0.019947014 0.023938065 0.004916105 -0.025992871 -0.004295967 -0.011294737 0.005501368 -0.015140642 -0.013933781 0.001425750 0.002319687 -0.004386068 0.004362146 -0.001311958 0.006862439 0.002058399 0.033602940 -0.005248555 0.000107616 0.010313600 0.009893897 0.003755922 0.001672678 0.001013761 0.005405488 -0.013686546 0.005421615 0.010982528 0.010278385 -0.011563788 -0.004106132 -0.016009868 0.007089582 -0.003935655 -0.007968971 0.003802610 -0.015186735 -0.000249567 -0.005942738 -0.003608362 0.006146924 -0.002189092 0.005376957 -0.001504056 0.006959122 0.007865191 -0.001652858 -0.002424486 0.008663769 0.001150371 -0.003837465 0.004337787 0.003542792 0.002506573 -0.004627834 0.003121423 0.002269457 0.001102638 0.003079092 0.000853376 -0.000155828 0.002145016 0.001613132 -0.000205920 0.001326214 -0.002098285 -0.001637717 0.003058322 0.066624312 0.012167590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.606970538891 -766.607002486630 -0.000031947739 -766.607000870349 0.000001616281 -766.607003049551 -0.000002179202 -766.607003107840 -0.000000058289 -766.607003138333 -0.000000030493 -766.607003139226 -0.000000000892 -766.607003139261 -0.000000000035 -766.607003139283 -0.000000000022 -766.607003139 9 7.632482400710e+02 -3.822756191228e+03 1.280944559091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -24.260224 -18.817314 -18.814906 -18.783250 -18.766938 -14.012083 -10.031461 -10.009167 -9.998676 -9.981404 -9.980793 -9.962586 -9.962440 -9.918173 -1.080127 -1.023680 -0.972450 -0.952152 -0.935093 -0.854336 -0.745811 -0.740773 -0.686611 -0.645863 -0.615984 -0.589636 -0.544784 -0.524889 -0.507637 -0.491996 -0.467425 -0.460748 -0.446648 -0.442079 -0.429186 -0.407464 -0.402300 -0.390816 -0.386302 -0.379106 -0.371249 -0.361408 -0.352344 -0.331724 -0.326968 -0.315597 -0.308433 -0.299853 -0.285933 -0.266038 -0.252653 -0.239706 -0.235634 -0.229297 -0.046895 -0.021366 0.026734 0.032319 0.053586 0.061022 0.078173 0.089030 0.093375 0.095515 0.102259 0.107051 0.118445 0.124455 0.131444 0.140448 0.150748 0.163251 0.164795 0.168255 0.172054 0.182193 0.190551 0.196001 0.212823 0.235482 0.238394 0.254472 0.255282 0.277538 0.286290 0.308008 0.312803 0.324467 0.333367 0.345672 0.348986 0.352177 0.367709 0.375570 0.390202 0.399982 0.405345 0.421405 0.436393 0.449772 0.471663 0.478435 0.489517 0.522915 0.544553 0.560044 0.612461 0.620198 0.638264 0.648594 0.674040 0.723057 0.751513 0.770690 0.783632 0.799853 0.828740 0.831627 0.856727 0.870000 0.874084 0.921588 0.928998 0.946593 0.958512 0.984530 1.000913 1.005143 1.016954 1.035448 1.042017 1.060157 1.069914 1.076822 1.091544 1.100339 1.126396 1.148482 1.185347 1.226521 1.249079 1.277945 1.327470 1.388856 1.487995 1.632006 1.656824 1.727514 1.848251 1.964605 22.376132 22.389000 22.494804 22.519363 22.577915 22.599598 22.616876 22.630775 31.524060 41.468827 41.487728 41.502820 41.539039 52.984760 37.168551 29.115892 29.116816 29.118194 29.118717 22.046247 15.959770 15.956113 15.958638 15.958717 15.957085 15.955846 15.958301 15.955151 3.638867 2.274146 2.489329 2.536889 2.585976 2.212373 1.690222 1.840900 1.601422 1.693400 1.805193 1.641062 1.677523 1.654280 1.360125 1.569442 1.571513 1.701497 1.600662 1.946933 1.710773 1.199060 1.561790 1.504953 1.544901 1.551266 1.325423 1.757044 2.220667 1.944616 2.337576 2.274500 2.370741 2.630661 2.220321 2.218261 2.310483 2.105734 2.147125 2.252433 1.952171 2.290725 2.088511 2.319038 1.592396 2.143180 1.902755 1.718135 1.536188 1.788222 1.820050 1.701033 1.476359 1.452823 1.425830 1.518338 1.795577 1.328056 1.599796 1.600568 1.721744 2.050216 1.873019 1.568866 1.937334 1.832662 2.151438 1.278180 1.407299 1.259591 1.869000 1.708406 1.783642 1.947919 2.155193 2.231273 2.061593 2.196228 2.031597 2.039336 2.164339 2.171445 1.879626 2.437987 2.078793 1.737379 1.950929 2.380677 2.017505 1.925789 2.542308 2.134532 2.061945 2.381701 2.268399 2.321745 2.206955 2.523638 2.534170 2.669368 2.720419 2.741167 2.739975 3.002379 2.914610 2.887717 3.005092 3.031990 2.971968 3.027687 2.796688 2.967610 2.953456 2.927328 2.955405 2.822612 3.033355 2.667313 2.873011 2.947572 2.857484 2.848348 2.803472 2.949140 2.976621 3.071741 2.737789 3.133162 3.284162 3.205454 4.035417 5.003176 4.795347 5.157486 5.236911 6.179735 57.414179 57.411316 57.403835 57.407456 57.396741 57.383757 57.385715 57.378386 80.068307 105.850368 105.849651 105.844825 105.843544 135.438047 7.632482400710D+02 PT1076.200S 2017-10-25T18:06:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O O N C C C C C C C C H H H H H H H H H H H H -0.171412 -0.236850 -0.249944 -0.410543 -0.416627 -0.068327 -0.320317 -0.189349 -0.055815 -0.122122 -0.085000 -0.401582 0.244706 -0.755929 0.282683 0.290437 0.221390 0.265933 0.283755 0.209258 0.227038 0.348643 0.257784 0.248460 0.249548 0.354185 0.00000 -14.01208 -10.03146 -10.00917 -9.99868 -9.98140 -9.98079 -9.96259 -9.96244 -9.91817 -1.08013 -1.02368 -0.97245 -0.95215 -0.93509 -0.85434 -0.74581 -0.74077 -0.68661 -0.64586 -0.61598 -0.58964 -0.54478 -0.52489 -0.50764 -0.49200 -0.46743 -0.46075 -0.44665 -0.44208 -0.42919 -0.40746 -0.40230 -0.39082 -0.38630 -0.37911 -0.37125 -0.36141 -0.35234 -0.33172 -0.32697 -0.31560 -0.30843 -0.29985 -0.28593 -0.26604 -0.25265 -0.23971 -0.23563 -0.22930 -0.04689 -0.02137 0.02673 0.03232 0.05359 0.06102 0.07817 0.08903 0.09337 0.09552 0.10226 0.10705 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.91738 0.90348 0.73370 0.07226 0.10376 0.07454 1.17438 0.81417 0.74177 0.63363 0.89414 0.73266 0.97134 0.11215 0.05838 0.23347 1.17465 0.81397 0.80524 0.27902 0.79450 0.87999 0.79327 0.13268 0.03755 0.04648 1.17414 0.81436 0.72578 0.71691 0.92023 0.92533 0.90865 0.18944 0.18886 0.17982 0.51117 0.20155 0.51238 0.19317 0.51190 0.25992 0.51742 0.21414 0.50923 0.20428 0.51134 0.29601 0.51216 0.25500 0.48258 0.16119 0.50413 0.23735 0.50285 0.25148 0.50308 0.24937 0.48265 0.16146 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 F O O O O N C C C C C C C C H H H H H H H H H H H H -0.206848 -0.274553 -0.252285 -0.428842 -0.426363 -0.070662 -0.311560 -0.184425 -0.035723 -0.099096 -0.096873 -0.366091 0.242640 -0.743524 0.287282 0.294447 0.228179 0.268442 0.286492 0.192648 0.232839 0.356231 0.258526 0.245673 0.247548 0.355897 0.00000 -4.51971823e-01 -2.85416131e-01 7.07898898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1488 -0.7255 1.7993 2.2547 -80.5890 -92.7475 -81.0855 9.1820 1.7776 0.7342 4.2184 -7.9402 3.7218 9.1820 1.7776 0.7342 -3.9714 -5.0566 7.5237 -17.7074 11.0144 -2.9120 -0.3217 -17.2883 -12.5835 -16.4990 -1596.2163 -1086.4772 -563.6281 113.7825 -39.2263 -5.1438 -129.5826 -49.5646 -53.3242 -480.0073 -329.6500 -290.1634 -8.3159 3.7408 -9.0453 0 -766.6070031 8.08E-9 8.107E-5 3.1362466,-5.9033225,2.7670759,6.8266009,1.3216015,0.5458949 C01 [X(C8H12F1N1O4)] -0.4519718 -0.2854161 0.7078989 @ 0.000036369 0.000015791 0.000234119 0.000061760 0.000004589 -0.000023499 0.000123633 -0.000050098 0.000173519 -0.000002292 0.000031389 -0.000109168 0.000024479 -0.000050249 0.000018623 0.000021061 -0.000027098 0.000027021 -0.000141979 -0.000012235 0.000006338 0.000071952 0.000119343 0.000175921 0.000012476 0.000024720 -0.000390072 -0.000072865 -0.000224146 -0.000094052 0.000003796 -0.000005495 0.000152947 -0.000014262 0.000027460 -0.000067410 -0.000075312 0.000170468 -0.000141001 -0.000016562 -0.000023997 -0.000001173 0.000037047 0.000007437 -0.000013877 -0.000019919 -0.000018557 0.000003595 -0.000015694 0.000003136 0.000040525 -0.000021513 0.000036651 0.000000039 0.000022427 -0.000014133 -0.000006332 -0.000000191 0.000008766 0.000009815 -0.000030969 0.000032244 -0.000009254 -0.000034349 -0.000035916 -0.000008716 0.000004620 -0.000002668 0.000005020 0.000016147 -0.000016257 0.000001372 0.000014170 0.000006894 -0.000010099 -0.000004030 -0.000008039 0.000025799 193.08830319999993 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000188389 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.08830319999993 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2446.inp" -scrdir="/scratch/" chk=000188389-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 000188389 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 19 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000481 0.000129 0.053926 0.014302 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.554393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.9563578400 164 384 164 54 54 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 26 26 26 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 0 193.08830319999993 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.654651 0.000000 4.300443 2.427268 0.000000 3.685438 2.996431 4.460286 0.000000 4.525979 2.872599 4.303459 5.349139 0.000000 3.205778 3.428801 2.337774 3.803322 5.567654 0.000000 3.301385 2.514189 2.403413 2.469893 5.131629 1.495867 0.000000 2.473247 2.697576 3.609896 1.473426 4.974400 2.532095 1.546416 0.000000 1.465975 2.481349 3.790296 2.461399 3.862971 3.156012 2.593725 1.546759 0.000000 3.957916 1.453138 1.488534 3.094749 4.128430 2.448010 1.570556 2.571213 3.013557 0.000000 2.427236 1.499253 2.993814 3.295946 2.471484 3.383234 2.884674 2.572208 1.543724 2.461203 0.000000 3.350747 2.401895 4.232927 4.209874 1.458814 4.905626 4.353831 3.837751 2.581036 3.729211 1.528852 0.000000 3.787951 3.320111 1.439513 4.629185 5.124635 1.302404 2.256906 3.446306 3.719212 2.333290 3.384307 4.801242 0.000000 4.636843 4.580425 2.469436 6.088783 5.830776 2.516591 3.727854 4.829769 4.901994 3.721027 4.460991 5.723070 1.492144 0.000000 4.240956 3.316042 3.085917 2.607760 6.091350 2.125877 1.103709 2.151789 3.512265 2.219008 3.914354 5.325428 2.949445 4.346392 0.000000 2.539226 3.780678 4.388187 2.060255 5.913189 2.743193 2.175628 1.100477 2.168237 3.519793 3.470526 4.702253 3.899573 5.157533 2.507377 0.000000 2.067257 3.084602 4.793747 2.496880 4.084612 4.208508 3.488974 2.159442 1.106766 3.862748 2.214577 2.647731 4.818550 6.003797 4.263173 2.614956 0.000000 4.999360 2.034749 2.102300 3.422212 4.676748 3.292021 2.287784 3.308110 3.934193 1.097873 3.367739 4.431836 3.138269 4.440921 2.467339 4.242715 4.646992 0.000000 2.446638 2.128265 2.584926 4.132205 2.673712 3.064595 3.065219 3.117030 2.181183 2.645903 1.105637 2.168590 2.777850 3.587641 4.158039 3.871756 3.047386 3.653233 0.000000 3.876369 2.621636 4.848030 3.883845 2.133929 5.447990 4.622605 3.908554 2.832320 4.036284 2.167876 1.112304 5.499474 6.576523 5.460510 4.788566 2.535479 4.563079 3.085370 0.000000 3.158292 3.378061 4.954948 4.814590 2.055530 5.332209 4.981854 4.298960 2.823956 4.586813 2.164235 1.102914 5.286223 6.057748 6.001105 4.981754 2.748594 5.397337 2.529892 1.802127 0.000000 4.032908 2.386420 4.202903 0.994461 4.724506 4.099446 2.680166 2.017990 2.625930 2.752481 2.993286 3.729530 4.676322 6.142415 2.920868 2.886023 2.652412 2.927962 3.929120 3.301916 4.501250 0.000000 4.662557 5.329046 3.399536 6.421380 6.602907 2.668050 4.101444 5.065579 5.188199 4.460608 5.031190 6.335879 2.129176 1.099333 4.649967 5.161844 6.272022 5.236807 4.168110 7.188204 6.538873 6.632246 0.000000 5.673631 5.116845 2.752568 6.720227 6.448639 3.219146 4.289196 5.579485 5.797922 4.109032 5.256301 6.492063 2.143838 1.104404 4.722423 5.951853 6.899931 4.597018 4.438345 7.308058 6.930396 6.709875 1.799284 0.000000 4.633821 4.611565 2.744995 6.493986 5.289112 3.233833 4.309806 5.229388 4.974332 4.060528 4.306988 5.356517 2.145486 1.104290 5.091254 5.647255 6.033039 4.840950 3.288760 6.318144 5.596803 6.453794 1.799877 1.778637 0.000000 4.911092 2.434328 3.831661 5.171138 0.992149 5.396268 4.844798 4.905830 4.061447 3.620451 2.586976 1.997267 4.875803 5.657244 5.713145 5.929496 4.383605 3.986904 2.836070 2.444080 2.873202 4.441209 6.531160 6.139852 5.213346 0.000000 C8H12FNO4 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 0 193.08830319999993 AuxInfo=1/0/N:14,12,13,11,9,7,8,10,1,6,5,4,3,2/CRV:3.3,10.2/rA:26FOOOON2CCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s1s8;s2s3s7;s2s9;s5s11;s3s6;s13;s7;s8;s9;s10;s11;s12;s12;s4;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8100101 0.6180257 0.5040039 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= 5886 NPrTT= 30220 LenC2= 5570 LenP2D= 19185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.79D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -766.396409443423 -766.402492627487 -0.006083184064 -766.572869419120 -0.170376791633 -766.579177035202 -0.006307616082 -766.604534496998 -0.025357461796 -766.607093782275 -0.002559285277 -766.607135988159 -0.000042205884 -766.607144042449 -0.000008054290 -766.606983996010 0.000160046439 -766.606984185876 -0.000000189865 -766.606984385143 -0.000000199268 -766.606984494729 -0.000000109585 -766.606984516219 -0.000000021490 -766.606984518853 -0.000000002634 -766.606984519151 -0.000000000299 -766.606984519160 -0.000000000008 -766.606984519 16 7.632482611518e+02 -3.822755965480e+03 1.280944361969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.31D+02 5.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 8.81D+01 2.50D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 2.06D-01 3.40D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 7.60D-05 8.00D-04. 54 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 9.78D-09 7.65D-06. 5 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.03D-12 9.06D-08. 1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 4.48D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.746 -6.413 103.034 4.132 -1.112 90.235 153.929 -11.542 187.938 12.616 8.537 162.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162S 2017-10-25T18:11:17.000+02:00 -24.26024 -18.81732 -18.81489 -18.78325 -18.76693 -14.01210 -10.03147 -10.00918 -9.99868 -9.98140 -9.98078 -9.96259 -9.96244 -9.91818 -1.08013 -1.02368 -0.97245 -0.95215 -0.93509 -0.85434 -0.74581 -0.74078 -0.68661 -0.64586 -0.61599 -0.58963 -0.54478 -0.52489 -0.50764 -0.49200 -0.46743 -0.46075 -0.44665 -0.44208 -0.42919 -0.40747 -0.40230 -0.39082 -0.38630 -0.37911 -0.37125 -0.36141 -0.35234 -0.33173 -0.32697 -0.31560 -0.30843 -0.29986 -0.28593 -0.26604 -0.25265 -0.23971 -0.23564 -0.22929 -0.04690 -0.02136 0.02673 0.03233 0.05360 0.06101 0.07817 0.08903 0.09337 0.09552 0.10226 0.10705 0.11844 0.12446 0.13144 0.14045 0.15074 0.16325 0.16480 0.16826 0.17206 0.18219 0.19055 0.19600 0.21281 0.23548 0.23841 0.25445 0.25529 0.27751 0.28627 0.30796 0.31275 0.32449 0.33337 0.34566 0.34899 0.35216 0.36770 0.37557 0.39023 0.40003 0.40528 0.42140 0.43641 0.44979 0.47170 0.47841 0.48952 0.52287 0.54456 0.56001 0.61246 0.62020 0.63826 0.64859 0.67407 0.72305 0.75154 0.77070 0.78363 0.79988 0.82876 0.83162 0.85672 0.87002 0.87410 0.92158 0.92901 0.94661 0.95852 0.98453 1.00090 1.00517 1.01695 1.03546 1.04201 1.06015 1.06992 1.07682 1.09154 1.10033 1.12640 1.14848 1.18536 1.22651 1.24908 1.27791 1.32747 1.38888 1.48800 1.63200 1.65684 1.72749 1.84826 1.96458 22.37613 22.38899 22.49480 22.51937 22.57791 22.59960 22.61687 22.63078 31.52404 41.46883 41.48773 41.50281 41.53905 52.98475 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 F O O O O N C C C C C C C C H H H H H H H H H H H H -0.206771 -0.274708 -0.252271 -0.428905 -0.426407 -0.070586 -0.311734 -0.184054 -0.036212 -0.099048 -0.096400 -0.366007 0.242578 -0.743489 0.287248 0.294446 0.228195 0.268421 0.286411 0.192636 0.232815 0.356208 0.258526 0.245665 0.247537 0.355906 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 F O O O O N C C C C C C C C -0.206771 -0.274708 -0.252271 -0.072697 -0.070501 -0.070586 -0.024486 0.110392 0.191983 0.169373 0.190010 0.059445 0.242578 0.008239 0.00000 3.86361999e-01 -7.72673758e-02 -7.94860944e-01 1.05745847e+02 -6.41333028e+00 1.03033783e+02 4.13201939e+00 -1.11192166e+00 9.02348524e+01 -8.5663 -5.2735 -0.0009 -0.0006 0.0001 1.9163 37.8491 80.7791 97.5608 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 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 37.7681 80.7436 97.5541 105.0556 124.5412 149.4839 190.2555 208.2937 255.8517 274.5313 299.4267 348.4956 406.9680 430.3392 438.3239 455.4671 461.9812 485.0200 531.8619 541.8353 588.5071 673.4988 689.0946 760.7684 808.0646 824.9863 839.4843 884.6055 914.9705 947.4415 959.0271 973.8735 983.8944 1013.7420 1025.4917 1049.1521 1052.7854 1077.6263 1104.1824 1156.2405 1191.6815 1199.9484 1209.5338 1221.8282 1245.6741 1256.2600 1271.3889 1298.5980 1309.2575 1328.2095 1338.0513 1349.1475 1355.4262 1372.5371 1389.4645 1398.3070 1454.1814 1457.2533 1460.1438 1649.2774 2951.7567 3004.3199 3029.6594 3041.6883 3044.3549 3082.8508 3085.8527 3102.7556 3121.0905 3140.6041 3509.9009 3549.3528 6.8474 4.1867 3.3753 2.9575 1.4266 5.3559 5.4893 3.0950 5.5924 6.3895 3.7881 4.8093 3.0690 5.7770 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