Gaussian 09 GINC-KIMIK2030 CBGUSER 000092496 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16602.inp" -scrdir="/scratch/" chk=000092496.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092496 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 9 3 4 8 5 9 6 10 7 11 7 15 16 17 18 19 12 20 21 22 23 24 25 13 26 14 27 28 29 30 1.238 1.3948 1.3948 1.4966 1.3949 1.4595 1.3949 1.4938 1.3948 1.4943 1.3948 1.0868 1.0868 1.0949 1.0939 1.0949 1.499 1.0947 1.0951 1.0958 1.0947 1.095 1.0956 1.34 1.085 1.4938 1.0865 1.0942 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 17 17 18 1 1 3 4 4 4 20 20 21 5 5 5 23 23 24 9 9 13 12 12 14 13 13 13 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 5 9 9 6 10 10 7 11 11 7 15 15 6 16 16 17 18 19 18 19 19 3 12 12 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 119.9978 120.2664 119.7358 120.0007 120.1203 119.879 120.0044 121.098 118.8976 119.9975 121.2559 118.7466 119.9932 120.9493 119.0574 120.0064 120.9788 119.0148 111.7368 113.0972 109.9306 104.8171 108.8222 108.2187 120.6813 120.7748 118.5287 110.5113 111.0291 111.5415 109.6293 107.3731 106.6131 110.5576 110.7323 111.7548 109.4253 107.2755 106.96 120.8356 117.6281 121.5359 123.3591 120.6473 115.9934 109.8894 112.2854 109.8918 108.1736 108.3342 108.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 15 15 1 1 3 3 9 9 26 26 12 12 12 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 5 9 5 9 6 10 6 10 17 18 19 17 18 19 7 11 7 11 1 12 1 12 7 15 7 15 20 21 22 20 21 22 6 16 6 16 23 24 25 23 24 25 5 16 5 16 13 26 13 26 14 27 14 27 28 29 30 28 29 30 0.0 -179.9873 179.9969 0.0096 0.0057 -179.9983 -179.9912 0.0048 -142.1078 -24.1167 96.9601 37.8891 155.8802 -83.043 0.0005 179.9933 179.9878 -0.0194 91.3983 -90.0137 -88.5891 89.999 -0.012 179.9202 179.992 -0.0758 -70.0808 51.7957 170.5508 109.9151 -128.2084 -9.4532 -0.0068 179.9797 -179.9997 -0.0132 -64.5485 56.9009 176.0358 115.4444 -123.1062 -3.9713 0.0125 -179.9743 -179.9209 0.0923 -0.5554 179.2363 -179.142 0.6497 179.6376 -0.1756 -0.1459 -179.9591 120.5046 0.0585 -120.3753 -59.6742 179.8797 59.4459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 34272 LenC2= 6354 LenP2D= 21402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.12D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00120 0.00539 0.00788 0.00847 0.00853 0.01585 0.01638 0.01678 0.01787 0.01918 0.01992 0.02111 0.02154 0.02164 0.02176 0.02645 0.02965 0.04472 0.06809 0.07041 0.07088 0.07140 0.07187 0.07217 0.07232 0.07352 0.14660 0.15449 0.15812 0.15942 0.15977 0.15989 0.15999 0.16000 0.16001 0.16019 0.16033 0.16044 0.16089 0.16145 0.16273 0.16508 0.21679 0.22012 0.22454 0.23135 0.24705 0.24942 0.25048 0.25170 0.25659 0.27388 0.30117 0.31107 0.32818 0.32954 0.33170 0.33401 0.33885 0.34141 0.34185 0.34213 0.34239 0.34262 0.34285 0.34327 0.34346 0.34398 0.34409 0.34997 0.35183 0.35197 0.35367 0.36216 0.38419 0.43266 0.43593 0.46017 0.47138 0.47626 0.51795 0.58078 0.84395 RFO step: Lambda=-2.05065407D-08. 1 2 0.00048609 0.00000024 0.00000022 0.00000002 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 R29 R30 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 A51 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 2.40446 2.69943 2.69947 2.87795 2.70715 2.85940 2.67078 2.87052 2.67036 2.87261 2.66581 2.07261 2.07165 2.09049 2.07989 2.09402 2.82684 2.09352 2.09115 2.08490 2.08948 2.08517 2.08541 2.57894 2.07378 2.84250 2.08088 2.09385 2.08506 2.09380 2.08737 2.12901 2.06585 2.11228 2.11277 2.05813 2.07618 2.11269 2.09426 2.06111 2.13598 2.08602 2.11419 2.08073 2.08823 2.11464 2.07831 2.09024 1.92735 1.96853 1.94827 1.87331 1.85839 1.88299 2.11255 2.11894 2.04978 1.94986 1.95399 1.93538 1.86101 1.87752 1.88215 1.95654 1.93664 1.92783 1.85496 1.88659 1.89865 2.12288 2.04915 2.11033 2.19178 2.03823 2.05317 1.93144 1.95908 1.93159 1.89329 1.85224 1.89246 -0.02845 3.10987 3.06543 -0.07944 0.00046 3.13120 -3.09514 0.03560 -2.23432 -0.13839 1.98506 0.86013 2.95605 -1.20368 0.03776 -3.11785 -3.10065 0.02692 2.22003 -0.98718 -0.92474 2.15123 0.01758 -3.13391 -3.11328 0.01842 -1.13356 0.95242 3.05536 1.99708 -2.20013 -0.09719 -0.01970 3.12169 3.13549 -0.00630 -0.89717 1.17384 -3.00227 2.23022 -1.98196 0.12511 -0.00782 3.13397 -3.13947 0.00232 0.00683 3.10507 -3.06888 0.02935 3.10682 -0.03064 0.01009 -3.12737 2.12425 0.00633 -2.11064 -1.02151 -3.13943 1.02679 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00010 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00010 -0.00009 0.00003 -0.00009 0.00006 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00008 0.00002 0.00006 0.00002 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00013 0.00007 -0.00003 0.00001 0.00004 -0.00010 -0.00007 0.00052 0.00061 0.00070 0.00062 0.00072 0.00080 0.00005 0.00008 0.00015 0.00018 0.00006 0.00003 -0.00004 -0.00007 -0.00001 0.00002 -0.00003 -0.00001 0.00052 0.00041 0.00046 0.00055 0.00044 0.00049 -0.00005 -0.00001 -0.00008 -0.00004 0.00067 0.00062 0.00060 0.00070 0.00065 0.00063 0.00003 -0.00001 0.00000 -0.00004 -0.00028 -0.00015 -0.00025 -0.00012 0.00007 0.00005 -0.00007 -0.00008 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00010 0.00002 -0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00003 -0.00011 0.00008 -0.00003 0.00008 -0.00005 0.00000 0.00006 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00008 -0.00003 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00001 0.00002 0.00009 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00015 0.00009 -0.00007 -0.00001 -0.00017 -0.00010 -0.00036 -0.00034 -0.00043 -0.00026 -0.00024 -0.00033 0.00002 -0.00003 0.00008 0.00002 -0.00016 -0.00007 -0.00022 -0.00013 0.00002 0.00008 -0.00004 0.00002 0.00040 0.00043 0.00044 0.00046 0.00049 0.00051 -0.00007 -0.00007 -0.00002 -0.00002 0.00047 0.00048 0.00042 0.00042 0.00042 0.00036 0.00005 0.00005 -0.00001 -0.00001 0.00006 0.00015 -0.00003 0.00006 0.00010 -0.00003 0.00001 -0.00013 -0.00010 -0.00012 -0.00010 0.00004 0.00002 0.00004 0.00005 0.00002 0.00004 -0.00004 -0.00003 -0.00017 0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00004 0.00000 -0.00009 0.00009 0.00000 0.00004 -0.00004 0.00002 0.00008 -0.00011 0.00001 -0.00005 0.00003 -0.00002 -0.00004 0.00006 0.00006 0.00007 -0.00008 0.00002 -0.00008 0.00000 0.00006 -0.00008 0.00002 0.00005 0.00003 0.00002 -0.00011 -0.00002 0.00002 0.00006 0.00001 -0.00001 -0.00007 0.00007 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00015 0.00022 0.00006 -0.00006 0.00003 -0.00026 -0.00017 0.00016 0.00027 0.00027 0.00036 0.00047 0.00047 0.00007 0.00004 0.00023 0.00020 -0.00010 -0.00004 -0.00026 -0.00020 0.00002 0.00010 -0.00007 0.00001 0.00092 0.00084 0.00090 0.00101 0.00093 0.00099 -0.00012 -0.00008 -0.00009 -0.00006 0.00114 0.00110 0.00102 0.00111 0.00108 0.00099 0.00007 0.00004 -0.00001 -0.00005 -0.00022 0.00000 -0.00029 -0.00006 0.00017 0.00002 -0.00006 -0.00021 -0.00014 -0.00018 -0.00015 0.00001 -0.00003 0.00000 2.40451 2.69945 2.69950 2.87791 2.70712 2.85924 2.67081 2.87045 2.67039 2.87259 2.66577 2.07261 2.07165 2.09048 2.07986 2.09406 2.82687 2.09354 2.09118 2.08488 2.08946 2.08518 2.08541 2.57894 2.07379 2.84249 2.08087 2.09385 2.08505 2.09380 2.08735 2.12909 2.06581 2.11228 2.11268 2.05822 2.07618 2.11273 2.09422 2.06113 2.13606 2.08591 2.11420 2.08068 2.08826 2.11462 2.07826 2.09030 1.92741 1.96860 1.94819 1.87333 1.85831 1.88299 2.11261 2.11886 2.04980 1.94991 1.95402 1.93539 1.86090 1.87750 1.88217 1.95661 1.93665 1.92782 1.85490 1.88666 1.89859 2.12289 2.04915 2.11032 2.19178 2.03820 2.05319 1.93150 1.95907 1.93153 1.89330 1.85223 1.89247 -0.02843 3.10972 3.06565 -0.07938 0.00039 3.13123 -3.09541 0.03543 -2.23416 -0.13812 1.98533 0.86049 2.95652 -1.20321 0.03783 -3.11781 -3.10042 0.02712 2.21993 -0.98723 -0.92500 2.15103 0.01760 -3.13380 -3.11335 0.01843 -1.13264 0.95325 3.05626 1.99809 -2.19920 -0.09619 -0.01982 3.12161 3.13540 -0.00635 -0.89602 1.17494 -3.00125 2.23133 -1.98089 0.12611 -0.00774 3.13401 -3.13948 0.00227 0.00661 3.10507 -3.06917 0.02929 3.10699 -0.03062 0.01003 -3.12758 2.12411 0.00614 -2.11079 -1.02150 -3.13946 1.02679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.002447 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.010479e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 9 3 4 8 5 9 6 10 7 11 7 15 16 17 18 19 12 20 21 22 23 24 25 13 26 14 27 28 29 30 1.2724 1.4285 1.4285 1.5229 1.4326 1.5131 1.4133 1.519 1.4131 1.5201 1.4107 1.0968 1.0963 1.1062 1.1006 1.1081 1.4959 1.1078 1.1066 1.1033 1.1057 1.1034 1.1036 1.3647 1.0974 1.5042 1.1012 1.108 1.1034 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 17 17 18 1 1 3 4 4 4 20 20 21 5 5 5 23 23 24 9 9 13 12 12 14 13 13 13 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 5 9 9 6 10 10 7 11 11 7 15 15 6 16 16 17 18 19 18 19 19 3 12 12 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 28 29 30 29 30 30 119.5974 121.9833 118.3645 121.0248 121.0527 117.9223 118.9566 121.0485 119.992 118.0926 122.3824 119.5202 121.1342 119.2169 119.6465 121.1597 119.0783 119.762 110.4288 112.7886 111.6274 107.333 106.4777 107.8873 121.04 121.4065 117.4436 111.7188 111.9555 110.8889 106.6282 107.5738 107.8392 112.1017 110.9615 110.4567 106.2816 108.0935 108.7845 121.6322 117.4075 120.9128 125.5799 116.7818 117.6379 110.6632 112.247 110.6717 108.4778 106.1257 108.4301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 15 15 1 1 3 3 9 9 26 26 12 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 5 9 5 9 6 10 6 10 17 18 19 17 18 19 7 11 7 11 1 12 1 12 7 15 7 15 20 21 22 20 21 22 6 16 6 16 23 24 25 23 24 25 5 16 5 16 13 26 13 26 14 27 14 27 28 29 30 28 29 -1.6299 178.1823 175.6362 -4.5516 0.0262 179.4048 -177.3386 2.04 -128.0169 -7.9294 113.7358 49.2817 169.3692 -68.9656 2.1635 -178.6396 -177.6544 1.5425 127.1984 -56.5614 -52.9837 123.2565 1.0075 -179.5596 -178.3778 1.0551 -64.9479 54.5695 175.0595 114.4242 -126.0583 -5.5684 -1.1289 178.8599 179.6504 -0.3607 -51.4039 67.256 -172.0173 127.782 -113.5582 7.1685 -0.4479 179.5633 -179.8784 0.1328 0.3915 177.9073 -175.8341 1.6816 178.0077 -1.7556 0.5783 -179.185 121.7105 0.3624 -120.9306 -58.528 -179.8762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 172.13849999999996 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.231446 0.000000 2.346617 1.394820 0.000000 4.490675 1.394831 2.415882 0.000000 3.208600 2.415952 1.394872 2.789639 0.000000 4.995513 2.416021 2.789732 1.394887 2.415953 0.000000 4.474260 2.789651 2.415911 2.415853 1.394818 1.394795 0.000000 3.429481 1.496576 2.507888 2.501214 3.788907 3.784539 4.286216 0.000000 1.237988 2.473606 1.459483 3.752485 2.470647 4.249213 3.750530 2.881677 0.000000 5.658725 2.515824 3.792980 1.493801 4.283261 2.488174 3.774650 2.908759 4.989136 0.000000 3.406795 3.794751 2.518231 4.283683 1.494278 3.773843 2.486597 5.025684 2.897291 5.777085 0.000000 2.382997 3.385036 2.543002 4.628042 3.381682 5.136999 4.625579 3.547559 1.499005 5.773948 3.562569 0.000000 2.820665 4.597516 3.772232 5.901885 4.584498 6.451466 5.891739 4.508716 2.470205 6.990656 4.505225 1.340024 0.000000 4.314343 5.778716 5.038401 7.017014 5.763900 7.554948 7.004806 5.609704 3.874122 8.030688 5.600543 2.495706 1.493802 0.000000 6.061313 3.407187 3.876423 2.164738 3.394374 1.086797 2.144539 4.664153 5.335881 2.701930 4.630499 6.193900 7.517052 8.581357 0.000000 5.298663 3.876384 3.407350 3.394077 2.165027 2.144120 1.086847 5.372911 4.633270 4.631603 2.699532 5.440041 6.661174 7.718000 2.449797 0.000000 4.179367 2.156921 3.347548 2.699145 4.515878 4.058639 4.798501 1.094923 3.830449 2.608815 5.828669 4.616427 5.520845 6.633169 4.780353 5.862229 0.000000 2.743641 2.172718 2.676029 3.399310 4.054182 4.564095 4.823950 1.093871 2.495205 3.940963 5.066467 3.184767 3.901525 5.084838 5.518523 5.894340 1.734358 0.000000 4.096428 2.134426 3.070971 2.964210 4.305454 4.230035 4.771488 1.094930 3.350229 3.181578 5.508109 3.564458 4.488717 5.344502 5.050578 5.836803 1.780817 1.773229 0.000000 5.720876 2.896901 4.187839 2.139124 4.782051 3.147310 4.364783 3.008456 5.267885 1.094723 6.251804 6.212366 7.346967 8.480733 3.354132 5.226578 2.351200 3.899837 3.503403 0.000000 5.909008 2.785436 4.116525 2.145829 4.793648 3.261598 4.452462 2.768558 5.144661 1.095059 6.265634 5.684781 6.847036 7.742198 3.536750 5.351796 2.520763 3.849941 2.668574 1.789692 0.000000 6.579433 3.422535 4.565022 2.152749 4.783923 2.584697 3.975694 3.985757 5.870510 1.095814 6.244373 6.633207 7.897273 8.899713 2.336985 4.635531 3.693602 5.022413 4.183911 1.765110 1.756738 0.000000 3.610418 4.165580 2.862629 4.784841 2.140116 4.391017 3.181701 5.261862 2.929254 6.254654 1.094716 3.101955 3.948913 4.838533 5.264930 3.410656 6.189787 5.261702 5.557550 6.828439 6.580033 6.753158 0.000000 2.920541 4.135287 2.815388 4.789421 2.142525 4.427530 3.229378 5.209368 2.828890 6.260149 1.095018 3.686441 4.412715 5.629548 5.316846 3.486950 5.963172 5.046219 5.824351 6.571261 6.788750 6.820263 1.787404 0.000000 4.442177 4.570919 3.429890 4.785903 2.155642 3.973413 2.580512 5.914071 3.979913 6.246373 1.095609 4.616812 5.545639 6.561711 4.631113 2.326528 6.646939 6.049282 6.400025 6.752143 6.826652 6.548127 1.763835 1.760496 0.000000 3.323607 3.392469 2.718237 4.447944 3.397701 4.892952 4.451926 3.674368 2.220941 5.544451 3.701334 1.084970 2.119831 2.747962 5.882749 5.231038 4.768231 3.608607 3.444277 6.151679 5.353889 6.309790 3.107173 4.118664 4.650899 0.000000 2.525466 4.982569 4.130892 6.337906 4.964456 6.910263 6.323666 4.813824 2.685426 7.426297 4.800376 2.111944 1.086452 2.198724 7.994837 7.091234 5.726237 4.015078 4.977446 7.641614 7.365058 8.379200 4.398920 4.455659 5.845681 3.084733 0.000000 4.798849 6.258842 5.689732 7.539162 6.575644 8.228412 7.804140 5.830978 4.482919 8.417629 6.537751 3.202473 2.130949 1.094225 9.258476 8.588904 6.776658 5.220510 5.497115 8.795288 8.038871 9.341033 5.845623 6.510953 7.538339 3.501140 2.546309 0.000000 4.844397 5.718964 5.063339 6.835857 5.708842 7.326952 6.827378 5.632227 4.143467 7.806717 5.630552 2.647870 2.160903 1.094531 8.296355 7.510199 6.684610 5.305921 5.207119 8.377882 7.443842 8.600666 4.782454 5.866976 6.529029 2.441674 3.105765 1.772688 0.000000 4.789545 6.581431 5.680559 7.803972 6.229706 8.212448 7.509725 6.541812 4.479282 8.911462 5.805558 3.201828 2.131007 1.094263 9.237515 8.119291 7.573284 5.984461 6.354715 9.366463 8.691883 9.753512 4.971680 5.757197 6.689881 3.501177 2.545008 1.774268 1.772596 0.000000 1.1096152 0.4432977 0.3642126 -9.90260 -9.89949 -9.89874 -9.89454 -9.88990 -9.88875 -9.88276 -9.88153 -9.87881 -0.95903 -0.79366 -0.73869 -0.72340 -0.70475 -0.65253 -0.65163 -0.62957 -0.58632 -0.57190 -0.52157 -0.50846 -0.47676 -0.44774 -0.43789 -0.41448 -0.40317 -0.38934 -0.38540 -0.37314 -0.37090 -0.35973 -0.35818 -0.35449 -0.34784 -0.34702 -0.34589 -0.32380 -0.32177 -0.31880 -0.29808 -0.29593 -0.28528 -0.23853 -0.21711 -0.20253 -0.19299 -0.08968 -0.02742 -0.01859 0.02235 0.08442 0.09397 0.09904 0.10484 0.10837 0.12312 0.12582 0.13171 0.14129 0.14451 0.15277 0.15516 0.15749 0.16194 0.16383 0.17851 0.18248 0.18474 0.18979 0.20249 0.21226 0.21962 0.23026 0.23541 0.24381 0.25060 0.25667 0.26356 0.27715 0.28136 0.29584 0.29992 0.30172 0.30820 0.32232 0.32989 0.33311 0.34950 0.36503 0.36599 0.38490 0.39322 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7.239925 4.937700 4.208021 7.344907 6.535631 2.717422 2.176397 1.103369 8.392574 8.105295 5.907737 4.331053 4.629152 7.741274 6.856828 8.276877 5.827889 6.881736 7.456148 2.527829 3.147242 1.794457 0.000000 4.853744 6.403157 5.765330 7.680403 6.596888 8.286510 7.816325 6.139412 4.535175 8.624394 6.525692 3.274468 2.160303 1.107993 9.311670 8.559781 7.114226 5.393276 6.069379 9.009184 8.288708 9.545883 5.655835 6.728671 7.423746 3.586309 2.601717 1.771249 1.793897 0.000000 1.0019517 0.4558155 0.3445489 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= 168 168 168 168 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 34272 LenC2= 6337 LenP2D= 21239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.55D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.069229048638 -579.185989029044 -0.116759980406 -579.291211696873 -0.105222667829 -578.449650378411 0.841561318462 -579.305932400658 -0.856282022247 -579.394835823158 -0.088903422499 -579.396084159785 -0.001248336627 -579.396447060453 -0.000362900669 -579.396501068695 -0.000054008241 -579.396505113599 -0.000004044904 -579.396502014880 0.000003098719 -579.396502084711 -0.000000069830 -579.396502270922 -0.000000186211 -579.396502363808 -0.000000092886 -579.396502384164 -0.000000020356 -579.396502385053 -0.000000000889 -579.396502385129 -0.000000000076 -579.396502385146 -0.000000000017 -579.396502385156 -0.000000000010 -579.396502385 19 5.773456511878e+02 -3.060296039595e+03 1.047284526864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54952870e-01 -3.00247297e-01 1.15322644e+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 29 30 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013131564 0.001483260 -0.046091896 0.006032298 -0.011556993 -0.006288026 -0.014392151 0.000722005 0.008293619 -0.017119848 -0.001784219 0.005480046 0.000143158 0.020429729 0.002648395 -0.004155912 0.007522292 0.002458265 -0.008719696 0.001823525 0.001935410 0.002613676 -0.006968175 -0.006040988 0.019417332 -0.002432719 0.028442009 -0.005918146 -0.003735831 0.003817680 0.003440189 0.007664527 -0.001829900 -0.024710034 0.003759591 -0.007185582 0.019885323 -0.003388565 0.007598718 -0.002400941 0.000173788 0.001311345 -0.006415652 -0.001663571 0.001606558 0.000673372 0.006733424 0.000322748 -0.005360941 -0.004596723 0.000794042 0.006622305 0.002020835 -0.000903638 0.001699475 -0.007419070 0.005180571 -0.001596602 -0.007416099 -0.005299931 0.001596326 -0.008136875 0.000579491 -0.004560469 0.002628897 0.001143951 0.008801834 0.001347629 0.002311205 0.006620000 0.000731136 -0.004262770 -0.003325835 0.003568611 0.001538809 -0.002576150 -0.000418705 0.008107509 -0.002145222 0.001097722 -0.009777944 0.006886826 -0.006003502 -0.000911445 -0.002403204 -0.000061326 0.005261932 0.008237124 0.003875401 -0.000240182 0.046091896 0.008991776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.410876360477 -579.410884195282 -0.000007834805 -579.410883587595 0.000000607687 -579.410884260457 -0.000000672862 -579.410884265110 -0.000000004653 -579.410884266247 -0.000000001137 -579.410884266347 -0.000000000099 -579.410884266345 0.000000000002 -579.410884266 8 5.763433165924e+02 -3.032402912066e+03 1.033958379691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.743425 -9.980778 -9.925363 -9.916722 -9.913428 -9.910032 -9.907920 -9.907175 -9.905337 -9.900302 -9.896655 -9.892653 -9.892565 -9.878647 -0.936127 -0.782424 -0.731916 -0.715341 -0.698108 -0.650494 -0.645230 -0.627073 -0.585473 -0.567683 -0.521110 -0.501582 -0.472812 -0.442582 -0.431621 -0.410206 -0.398463 -0.384748 -0.379562 -0.373143 -0.361554 -0.358571 -0.353815 -0.351613 -0.347528 -0.346711 -0.346012 -0.325922 -0.320436 -0.315707 -0.297438 -0.293052 -0.290126 -0.233510 -0.217275 -0.203573 -0.193052 -0.097147 -0.030493 -0.028330 0.023740 0.079972 0.089463 0.096113 0.102770 0.104556 0.118342 0.121536 0.128095 0.138207 0.142796 0.145806 0.150923 0.155234 0.156007 0.168201 0.174697 0.179596 0.183293 0.185793 0.198923 0.205250 0.228751 0.232561 0.234232 0.245835 0.249757 0.250963 0.264331 0.273023 0.276734 0.284937 0.288677 0.298224 0.302017 0.312121 0.321490 0.337282 0.341358 0.348443 0.360247 0.369017 0.375023 0.378958 0.384688 0.400039 0.402825 0.415783 0.422884 0.426621 0.438958 0.450910 0.458473 0.465915 0.475358 0.483395 0.502694 0.517592 0.523114 0.546618 0.559145 0.583157 0.599713 0.616425 0.625033 0.641334 0.674373 0.702345 0.719395 0.753728 0.780092 0.793082 0.809088 0.851147 0.859392 0.878091 0.885378 0.914040 0.941734 0.961074 0.969194 0.984271 0.999557 1.019885 1.052297 1.062362 1.089756 1.093070 1.112156 1.122828 1.143915 1.169507 1.175658 1.193269 1.206186 1.216178 1.241998 1.250097 1.308674 1.322911 1.360733 1.392919 1.444593 1.712447 22.305622 22.449872 22.553866 22.575437 22.600099 22.633988 22.638705 22.646333 22.658508 22.706735 22.714739 22.719483 22.829760 41.567973 29.116998 15.955249 15.956471 15.955122 15.955496 15.955264 15.952850 15.953893 15.956404 15.954546 15.954475 15.955731 15.955665 15.955574 2.607958 1.490867 1.548270 1.490351 1.534944 1.499774 1.431406 1.464288 1.513985 1.508591 1.447891 1.451030 1.391289 1.188882 1.172867 1.280937 1.257090 1.001212 0.947226 1.480388 1.022984 1.148440 1.009736 1.520764 1.400727 1.272988 1.230275 1.423615 1.245393 1.328325 1.496692 1.152862 1.437594 1.421675 1.281089 1.228011 2.307505 1.717103 1.467809 1.443653 1.752659 1.079674 1.059547 1.506851 1.130945 1.250456 1.067812 1.014729 1.129749 1.052997 1.041806 1.157403 1.126836 0.939070 1.002364 1.178438 1.086750 1.021648 1.493851 0.961211 1.346315 1.033338 1.178423 1.486271 1.474526 1.302048 1.262778 1.274899 1.227175 1.559826 1.600834 1.379127 1.527264 1.620068 1.448359 1.234164 1.406483 1.463390 1.719350 1.925100 1.907969 1.924277 1.773128 2.091762 1.810851 2.231616 1.997108 1.695067 1.954742 2.149102 2.429329 1.627705 1.793496 1.864720 2.259411 2.195502 2.072955 1.944171 2.428820 1.767383 1.769479 2.849682 2.438112 2.506319 2.264700 3.167049 1.936424 2.415181 2.070651 2.420644 2.395905 2.605768 2.291013 2.708396 2.870445 3.143300 2.623744 2.930776 2.978916 2.965452 2.926501 3.009817 3.002492 2.545921 2.537451 2.595848 2.695133 2.776719 2.628295 2.810089 2.788892 2.750264 2.631289 2.761451 3.038250 2.639441 2.806805 2.637892 2.754137 2.712468 2.768265 2.717547 2.951499 5.195935 57.412728 57.402473 57.410226 57.409792 57.399775 57.395815 57.397935 57.401402 57.391593 57.392739 57.392829 57.396519 57.388007 105.843159 5.763433165924D+02 PT3290.400S 2017-06-19T11:13:36.000+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 27 28 29 30 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.198018 0.133142 0.115526 0.379602 0.337808 -0.468607 -0.470173 -0.841548 -0.013188 -0.842837 -0.845409 -0.303539 -0.095340 -0.747842 0.238522 0.241156 0.238559 0.258902 0.241332 0.235365 0.227730 0.232444 0.235715 0.253722 0.231175 0.254235 0.269688 0.235380 0.230707 0.235790 0.00000 -9.91003 -9.90792 -9.90718 -9.90534 -9.90030 -9.89666 -9.89265 -9.89257 -9.87865 -0.93613 -0.78242 -0.73192 -0.71534 -0.69811 -0.65049 -0.64523 -0.62707 -0.58547 -0.56768 -0.52111 -0.50158 -0.47281 -0.44258 -0.43162 -0.41021 -0.39846 -0.38475 -0.37956 -0.37314 -0.36155 -0.35857 -0.35382 -0.35161 -0.34753 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85914 0.97448 0.87915 1.29906 1.02273 1.04071 0.41626 0.33208 0.27279 1.17440 0.81381 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0.90620 0.19940 0.19981 0.18650 0.51707 0.25268 0.51673 0.24952 0.50874 0.26036 0.51195 0.23344 0.50817 0.26700 0.50785 0.26325 0.50901 0.26803 0.51211 0.25727 0.50820 0.26629 0.50527 0.22791 0.51313 0.27005 0.51442 0.23394 0.50961 0.23255 0.50443 0.26107 0.51024 0.26007 0.50431 0.26051 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 29 30 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.228936 0.143284 0.060342 0.365480 0.340900 -0.439813 -0.442186 -0.816673 -0.005491 -0.821321 -0.819628 -0.249352 -0.112275 -0.749145 0.230246 0.233753 0.230895 0.254611 0.224830 0.228903 0.222957 0.230621 0.225508 0.266813 0.216826 0.251645 0.257834 0.234498 0.229688 0.235187 0.00000 3.54333793e-02 -8.26145256e-01 1.03370924e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0901 -2.0999 2.6274 3.3646 -71.0533 -78.5188 -90.0414 -3.4495 4.5443 1.1907 8.8178 1.3524 -10.1702 -3.4495 4.5443 1.1907 22.0993 -2.2685 -6.3607 -13.4360 -17.4937 16.9390 -3.8531 -13.4633 -1.7464 0.2975 -2584.1107 -1261.1272 -337.6896 -4.6886 4.5904 33.5353 92.9286 14.0590 92.3472 -683.2256 -560.3297 -270.4680 40.8557 2.8831 13.2370 0 -579.4108843 8.616E-9 1.544E-5 6.5558513,1.0054453,-7.5612966,-2.5646261,3.3785617,0.8852495 C01 [X(C13H16O1)] 0.0354334 -0.8261453 1.0337092 @ 0.000023831 -0.000004161 -0.000021520 0.000033714 -0.000010137 -0.000016577 0.000036307 0.000027213 -0.000012594 -0.000021919 -0.000026668 0.000005356 0.000022212 -0.000017591 -0.000014841 0.000009749 0.000018870 -0.000003744 -0.000014083 0.000005540 0.000003307 -0.000012145 0.000014196 -0.000010893 -0.000079449 -0.000018594 0.000034923 0.000002671 0.000046983 0.000006882 -0.000013629 -0.000003615 -0.000002368 0.000013940 0.000002695 0.000004003 0.000009373 0.000004090 0.000013825 -0.000010691 -0.000009684 -0.000003215 0.000003321 0.000003649 -0.000003281 0.000008611 0.000002989 -0.000010238 0.000007400 -0.000004567 0.000017098 -0.000011131 -0.000007600 0.000008663 -0.000002244 -0.000000405 0.000012667 -0.000002042 -0.000007385 0.000006756 -0.000008337 0.000002006 0.000007481 0.000001707 0.000002669 -0.000006766 0.000002793 -0.000001288 -0.000013559 0.000003497 -0.000000203 -0.000004183 0.000005507 -0.000001243 -0.000014859 -0.000001120 -0.000003059 -0.000000179 -0.000003272 -0.000011612 0.000000885 -0.000001390 -0.000003875 0.000014027 0.000000323 0.000002771 0.000002732 -0.000003505 -0.000001986 0.000000211 172.13849999999996 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000092496 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1981.inp" -scrdir="/scratch/" chk=000092496-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092496 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000158 0.000051 0.049668 0.014116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.553867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.6903530421 172 400 172 51 51 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 30 30 30 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 0 0 172.13849999999996 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569945 0.000000 2.427761 1.428476 0.000000 4.797391 1.428498 2.469179 0.000000 3.032332 2.490424 1.432560 2.872620 0.000000 5.109145 2.448056 2.818285 1.413317 2.459630 0.000000 4.394049 2.834706 2.440408 2.459513 1.413096 1.410685 0.000000 3.999525 1.522944 2.581568 2.535165 3.896123 3.831505 4.356184 0.000000 1.272386 2.561248 1.513130 3.864748 2.524262 4.330781 3.814295 3.017402 0.000000 6.091684 2.566383 3.870496 1.519013 4.391212 2.539921 3.845323 2.936101 5.127515 0.000000 2.963081 3.896964 2.587576 4.392298 1.520117 3.842443 2.534647 5.167437 2.955935 5.910479 0.000000 2.416691 3.179561 2.571703 4.518796 3.669332 5.185391 4.845787 3.154553 1.495901 5.572605 4.097677 0.000000 2.875710 4.501332 3.837734 5.868442 4.833491 6.529335 6.099445 4.278296 2.498309 6.879857 4.961246 1.364718 0.000000 4.378669 5.593097 5.121467 6.902836 6.130991 7.645134 7.316284 5.164434 3.921807 7.754871 6.284242 2.552217 1.504186 0.000000 6.185798 3.441299 3.915027 2.171092 3.447022 1.096778 2.173384 4.704393 5.427346 2.731684 4.707687 6.250079 7.600864 8.675245 0.000000 5.121119 3.930945 3.435576 3.447343 2.168969 2.174212 1.096272 5.452212 4.690208 4.713414 2.719468 5.745797 6.938247 8.155917 2.497392 0.000000 4.675079 2.172378 3.346023 2.766027 4.542487 4.109003 4.821796 1.106241 3.872511 2.748251 5.862518 4.169694 5.214464 6.103177 4.842533 5.891828 0.000000 3.401152 2.197552 2.717362 3.467386 4.139595 4.635622 4.898543 1.100630 2.562149 4.022785 5.177427 2.552169 3.463032 4.387714 5.595593 5.978007 1.777820 0.000000 4.796616 2.188891 3.280121 2.919553 4.538705 4.246142 4.895529 1.108109 3.682989 3.005144 5.824056 3.413647 4.484111 5.082423 5.018425 5.973242 1.773999 1.785637 0.000000 6.232802 2.931975 4.262528 2.186363 4.903734 3.247318 4.471749 2.960534 5.395477 1.107843 6.396988 5.916209 7.156424 8.073573 3.454074 5.353842 2.365022 3.969389 3.212216 0.000000 6.403066 2.867254 4.226317 2.188354 4.930553 3.316056 4.537540 2.852208 5.316008 1.106590 6.432782 5.459017 6.713306 7.395999 3.556918 5.443067 2.797701 3.937421 2.509067 1.775804 0.000000 6.946642 3.477347 4.640895 2.172497 4.883327 2.628275 4.037465 4.027091 6.008370 1.103283 6.367801 6.510678 7.845250 8.720606 2.353846 4.708560 3.826962 5.109839 4.049110 1.783995 1.786002 0.000000 2.874730 4.247745 2.876631 4.930620 2.190467 4.539881 3.321854 5.365588 2.820696 6.432701 1.105704 3.643936 4.333112 5.548497 5.445686 3.563051 6.204197 5.247178 5.899362 6.980166 6.794210 6.960981 0.000000 2.594961 4.283059 2.958889 4.898769 2.174487 4.458373 3.225613 5.414812 3.037587 6.388492 1.103422 4.347541 5.055986 6.475604 5.336264 3.421521 6.004068 5.279897 6.214267 6.707558 6.978400 6.908107 1.767549 0.000000 4.050517 4.656914 3.486444 4.871977 2.168219 4.021905 2.613236 6.039521 4.037361 6.356692 1.103552 5.119469 5.987916 7.253083 4.688776 2.331974 6.691652 6.164442 6.651205 6.913040 6.942066 6.642648 1.788385 1.794318 0.000000 3.367551 2.952220 2.723685 4.147574 3.837659 4.908293 4.784546 2.858402 2.225603 5.049375 4.518622 1.097397 2.146044 2.817831 5.904353 5.719902 3.950691 2.547051 2.782987 5.515146 4.766593 5.959728 4.098596 4.973737 5.441476 0.000000 2.512096 5.000339 4.157473 6.388871 5.028748 6.958788 6.387622 4.858534 2.661576 7.485381 4.917682 2.104581 1.101152 2.238706 8.051622 7.163323 5.693596 3.957262 5.255692 7.676530 7.445106 8.450633 4.313083 4.787100 5.959386 3.095585 0.000000 4.881081 6.173885 5.812245 7.525313 6.925177 8.380248 8.123173 5.518410 4.554999 8.271781 7.118417 3.278474 2.160216 1.108020 9.418154 9.008811 6.334290 4.628418 5.450323 8.466731 7.888130 9.290077 6.447552 7.194096 8.133121 3.598056 2.599844 0.000000 4.929030 5.420116 5.155453 6.622684 6.196084 7.421263 7.239925 4.937700 4.208021 7.344908 6.535630 2.717423 2.176397 1.103368 8.392575 8.105295 5.907737 4.331054 4.629152 7.741274 6.856829 8.276877 5.827889 6.881736 7.456147 2.527829 3.147241 1.794457 0.000000 4.853744 6.403157 5.765330 7.680402 6.596887 8.286509 7.816325 6.139412 4.535175 8.624393 6.525691 3.274468 2.160303 1.107994 9.311670 8.559780 7.114226 5.393275 6.069379 9.009183 8.288708 9.545883 5.655835 6.728671 7.423745 3.586309 2.601716 1.771249 1.793897 0.000000 C13H16O 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 0 0 172.13849999999996 AuxInfo=1/0/N:14,10,11,8,13,12,6,7,4,5,2,9,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:30O1C3C3C3C3C3C3CC3CCC3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s3;s4;s5;s9;s12;s13;s6;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0019517 0.4558156 0.3445489 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= 34272 LenC2= 6337 LenP2D= 21239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.55D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.101895743647 -579.207317478259 -0.105421734611 -579.267916424404 -0.060598946145 -578.662572076103 0.605344348301 -579.357857075600 -0.695284999497 -579.404352533197 -0.046495457597 -579.410435463493 -0.006082930296 -579.410704489880 -0.000269026387 -579.410758663176 -0.000054173296 -579.410762137466 -0.000003474290 -579.410870283179 -0.000108145713 -579.410869637003 0.000000646176 -579.410870551518 -0.000000914514 -579.410870537125 0.000000014393 -579.410870580895 -0.000000043770 -579.410870582355 -0.000000001461 -579.410870582425 -0.000000000070 -579.410870582458 -0.000000000033 -579.410870582447 0.000000000011 -579.410870582 19 5.763434566900e+02 -3.032403124288e+03 1.033958443974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 4.09D+02 9.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 9.30D+01 1.89D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 2.49D-01 5.14D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 7.99D-05 9.70D-04. 49 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 6.99D-09 7.87D-06. 3 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 6.27D-13 5.93D-08. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 5.89D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.999 0.412 154.261 -6.756 0.003 91.385 353.414 -3.069 284.942 -28.453 10.733 165.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.900S 2017-06-19T23:34:40.000+02:00 -18.74342 -9.98077 -9.92537 -9.91672 -9.91342 -9.91003 -9.90792 -9.90718 -9.90534 -9.90030 -9.89666 -9.89265 -9.89256 -9.87865 -0.93612 -0.78242 -0.73192 -0.71534 -0.69811 -0.65049 -0.64523 -0.62707 -0.58547 -0.56768 -0.52111 -0.50158 -0.47281 -0.44258 -0.43162 -0.41021 -0.39846 -0.38475 -0.37956 -0.37314 -0.36156 -0.35857 -0.35381 -0.35161 -0.34753 -0.34671 -0.34601 -0.32592 -0.32044 -0.31571 -0.29744 -0.29305 -0.29012 -0.23351 -0.21728 -0.20358 -0.19305 -0.09715 -0.03049 -0.02833 0.02375 0.07998 0.08946 0.09611 0.10279 0.10456 0.11835 0.12154 0.12809 0.13821 0.14279 0.14581 0.15093 0.15524 0.15601 0.16821 0.17469 0.17959 0.18330 0.18578 0.19892 0.20527 0.22875 0.23257 0.23424 0.24582 0.24975 0.25097 0.26433 0.27301 0.27674 0.28493 0.28867 0.29823 0.30202 0.31212 0.32161 0.33729 0.34136 0.34844 0.36024 0.36901 0.37503 0.37895 0.38469 0.40007 0.40282 0.41584 0.42289 0.42663 0.43896 0.45092 0.45843 0.46592 0.47536 0.48338 0.50271 0.51759 0.52310 0.54663 0.55912 0.58316 0.59971 0.61645 0.62503 0.64133 0.67431 0.70235 0.71941 0.75374 0.78011 0.79309 0.80909 0.85116 0.85940 0.87810 0.88538 0.91404 0.94172 0.96109 0.96919 0.98430 0.99954 1.01989 1.05230 1.06236 1.08977 1.09308 1.11216 1.12287 1.14389 1.16955 1.17568 1.19325 1.20621 1.21618 1.24200 1.25010 1.30867 1.32292 1.36073 1.39291 1.44459 1.71243 22.30562 22.44987 22.55387 22.57544 22.60010 22.63399 22.63871 22.64633 22.65851 22.70674 22.71473 22.71949 22.82976 41.56799 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 29 30 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.228958 0.143204 0.060360 0.365575 0.340867 -0.439828 -0.442190 -0.816691 -0.005325 -0.821327 -0.819638 -0.249403 -0.112260 -0.749073 0.230258 0.233746 0.230902 0.254603 0.224823 0.228895 0.222953 0.230624 0.225491 0.266798 0.216837 0.251611 0.257817 0.234477 0.229675 0.235178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.228958 0.143204 0.060360 0.365575 0.340867 -0.209571 -0.208444 -0.106364 -0.005325 -0.138855 -0.110511 0.002208 0.145558 -0.049743 0.00000 -8.72446765e-02 -1.00512358e+00 -8.56967957e-01 2.03998749e+02 4.12356073e-01 1.54261023e+02 -6.75647268e+00 2.68089490e-03 9.13854265e+01 -9.5088 -0.0007 -0.0005 -0.0004 4.4459 9.7712 37.7572 59.9730 92.3354 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 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|A|A|A|A|A|A 37.6145 59.9667 92.3309 112.1608 119.9264 131.5215 149.6920 171.6294 179.6760 198.7542 225.7472 241.5318 265.8517 310.4300 327.1453 352.8397 372.5946 406.3466 449.6323 471.5836 531.4908 558.9838 584.5069 679.0999 716.6618 752.1976 768.7763 822.3474 844.6338 863.1477 908.1743 939.4227 952.9363 993.2812 1000.9908 1016.8260 1023.4342 1042.4167 1046.4839 1050.9536 1053.4291 1094.1734 1130.8360 1176.6098 1223.1971 1258.5066 1259.8790 1289.8067 1308.3279 1354.1777 1392.8810 1393.9440 1396.5286 1402.5151 1408.0589 1455.7038 1457.1442 1459.5200 1462.8557 1465.8333 1467.0951 1477.9871 1478.5682 1487.5729 1543.0125 1584.8312 1602.9466 1654.8648 2966.4562 2967.1656 2970.8574 2986.5883 3037.9515 3038.6975 3043.3780 3070.4873 3081.2770 3082.1162 3090.5173 3102.3505 3103.7320 3116.3609 3125.2475 3141.4024 4.3622 3.2776 2.1229 1.5269 1.2385 1.5271 1.5451 1.6628 1.4357 2.0052 2.8400 3.0607 3.8068 3.0497 2.6072 3.0370 5.0809 3.4342 4.1843 3.3335 3.2790 4.2215 3.8561 3.2622 5.1645 3.2476 4.4813 1.2531 2.1242 2.9136 2.1433 2.0629 1.3335 1.0875 1.3780 2.0104 1.4521 1.7358 1.5836 1.6090 1.5951 2.0055 2.5763 1.4929 2.7717 2.0285 2.6612 1.4345 1.8708 6.5148 1.2340 1.3286 2.4320 1.2718 1.2441 1.4920 1.1122 1.0609 1.1003 1.3327 1.1482 1.1827 1.1017 1.1073 8.1964 5.6338 6.7910 5.6207 1.0373 1.0381 1.0410 1.0372 1.0955 1.0961 1.0957 1.0965 1.0960 1.0981 1.1000 1.0962 1.0939 1.0869 1.0908 1.0968 0.0036 0.0069 0.0107 0.0113 0.0105 0.0156 0.0204 0.0289 0.0273 0.0467 0.0853 0.1052 0.1585 0.1732 0.1644 0.2228 0.4156 0.3341 0.4984 0.4368 0.5457 0.7772 0.7762 0.8864 1.5628 1.0826 1.5605 0.4993 0.8929 1.2789 1.0415 1.0726 0.7135 0.6321 0.8135 1.2247 0.8961 1.1113 1.0218 1.0471 1.0429 1.4146 1.9411 1.2177 2.4434 1.8929 2.4888 1.4060 1.8868 7.0388 1.4106 1.5210 2.7946 1.4739 1.4533 1.8627 1.3914 1.3315 1.3873 1.6872 1.4561 1.5222 1.4191 1.4437 11.4977 8.3371 10.2807 9.0691 5.3781 5.3851 5.4133 5.4506 5.9568 5.9630 5.9792 6.0908 6.1309 6.1457 6.1904 6.2160 6.2085 6.2193 6.2773 6.3773 2.7940 1.2038 1.9405 1.1349 0.5841 1.5418 0.3807 1.5088 0.6374 1.1279 1.2674 4.2617 2.5510 3.8462 0.2717 1.9332 5.1684 0.8311 1.6864 0.9151 3.9319 5.4056 2.3170 5.0380 9.1057 6.2332 10.2047 28.7918 2.3809 0.4225 62.8866 15.3024 0.1637 47.3834 11.0814 7.8400 6.8345 1.2953 4.6268 6.2807 0.4023 12.5424 7.0443 11.9990 34.3098 0.6344 1.9051 66.6549 51.0892 0.9204 18.2719 0.9929 45.5395 14.4138 15.7207 3.5049 21.6290 23.3203 48.1176 21.7953 3.9575 16.0071 29.4363 14.4788 134.9668 22.4568 5.9280 148.5332 20.3120 49.2923 18.5658 26.4810 16.6866 39.2361 2.0613 19.9480 9.1764 24.4397 16.9861 9.3627 21.0025 12.4726 12.6820 35.4344 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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