Gaussian 09 GINC-KIMIK2023 CBGUSER 000146674 EM64L-G09RevD.01 20-Jul-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 184.15249999999997 0 1 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21851.inp" -scrdir="/scratch/" chk=000146674.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 000146674 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 10 26 27 13 28 29 4 5 16 17 6 9 7 8 10 18 11 19 12 20 14 21 15 13 22 13 23 15 24 25 1.4104 1.0113 1.0113 1.4103 1.0113 1.0114 1.5155 1.4913 1.0991 1.0991 1.3829 1.3828 1.395 1.3949 1.3949 1.0869 1.395 1.0868 1.3948 1.0867 1.3949 1.086 1.395 1.3948 1.087 1.3949 1.087 1.3949 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 26 13 13 28 4 4 4 5 5 16 3 3 6 3 3 7 4 4 10 5 5 11 5 5 12 4 4 14 1 1 6 7 7 13 8 8 13 2 2 11 9 9 15 10 10 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 28 29 29 5 16 17 16 17 17 6 9 9 7 8 8 10 18 18 11 19 19 12 20 20 14 21 21 6 15 15 13 22 22 13 23 23 11 12 12 15 24 24 14 25 25 120.0368 120.0369 119.9262 120.034 120.0412 119.924 113.9421 109.4079 109.3888 109.9201 109.9202 103.7705 119.1508 119.1015 121.7476 120.0148 119.9932 119.992 119.1288 120.7288 120.1424 120.0051 120.7784 119.2165 120.0025 120.7797 119.2177 119.125 121.4299 119.4451 120.0163 119.9854 119.9982 119.9964 119.2999 120.7037 120.0043 119.2976 120.6981 119.9858 120.0145 119.9996 120.0068 120.0002 119.993 119.9935 120.7023 119.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 28 28 29 29 5 5 16 16 17 17 4 4 16 16 17 17 3 3 9 9 3 3 6 6 3 3 8 8 3 3 7 7 4 4 18 18 5 5 19 19 5 5 20 20 4 4 21 21 1 1 6 6 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 15 15 15 15 6 15 6 15 11 12 11 12 6 9 6 9 6 9 7 8 7 8 7 8 10 18 10 18 14 21 14 21 11 19 11 19 12 20 12 20 1 15 1 15 13 22 13 22 13 23 13 23 15 24 15 24 14 25 14 25 2 12 2 12 2 11 2 11 10 25 10 25 179.9417 -0.0829 0.0658 -179.9588 -179.8637 0.2043 -0.1999 179.8681 90.0218 -89.9971 -33.4604 146.5207 -146.5106 33.4705 90.0101 -89.9962 -146.786 33.2078 -33.1689 146.8249 179.9691 0.0159 -0.0115 -179.9647 -179.9754 -0.0246 0.0052 179.956 -179.9798 0.0415 0.0265 -179.9522 179.999 -0.0519 -0.0072 179.9418 179.9821 0.0068 -0.0645 179.9602 -0.0216 -179.9931 179.9574 -0.0141 -0.0168 179.9735 -179.9667 0.0237 0.006 179.9918 -179.9458 0.04 -179.9712 0.0123 0.0042 179.9877 -179.9344 -0.0024 0.0367 179.9687 179.9536 0.0216 -0.0366 -179.9686 -0.0106 -179.9943 -179.9964 0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6417 LenP2D= 21606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.21D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00347 0.00771 0.01501 0.01540 0.01555 0.01594 0.01689 0.01895 0.01998 0.02086 0.02149 0.02154 0.02156 0.02157 0.02160 0.02163 0.02167 0.02177 0.02199 0.02247 0.02277 0.02374 0.02425 0.04620 0.05247 0.10074 0.12774 0.14018 0.15635 0.15875 0.15982 0.15996 0.16000 0.16002 0.16006 0.16008 0.16021 0.16037 0.16321 0.19040 0.20319 0.22002 0.22109 0.22810 0.23562 0.23706 0.24613 0.25004 0.25090 0.25617 0.31145 0.32838 0.33781 0.34047 0.35118 0.35162 0.35177 0.35194 0.35222 0.35270 0.35334 0.35831 0.40397 0.42133 0.42782 0.43201 0.43866 0.44287 0.44507 0.45276 0.45748 0.45755 0.45806 0.45939 0.46392 0.46549 0.46818 0.47676 0.50036 0.52753 RFO step: Lambda=-7.68672884D-08. 1 2 3 0.00261163 0.00000329 0.00000000 0.00000333 0.00000214 0.00000214 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 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 2.64368 1.91855 1.91861 2.64407 1.91850 1.91847 2.89190 2.88617 2.09617 2.09561 2.66895 2.68333 2.67672 2.68215 2.69339 2.07678 2.66599 2.07459 2.65945 2.07289 2.66805 2.06969 2.69020 2.68952 2.07390 2.69447 2.07420 2.66547 2.07233 2.07354 2.10729 2.10975 2.06614 2.10831 2.10931 2.06555 2.01200 1.89129 1.90052 1.91462 1.89006 1.84845 2.09398 2.10749 2.08131 2.11600 2.11694 2.04993 2.11829 2.08421 2.08068 2.12563 2.08243 2.07512 2.12265 2.07951 2.08095 2.08876 2.08927 2.10508 2.10324 2.10711 2.07283 2.10068 2.09343 2.08907 2.10415 2.09264 2.08640 2.11208 2.10779 2.06331 2.11544 2.08898 2.07876 2.08973 2.09211 2.10134 -3.14002 0.00035 0.00307 -3.13975 -3.13469 0.00393 0.00056 3.13918 2.33059 -0.84180 0.17797 -2.99442 -1.82499 1.28580 2.28211 -0.88692 -1.86086 1.25330 0.14889 -3.02013 3.10750 -0.03526 -0.00375 3.13667 -3.10590 0.04884 0.00511 -3.12333 3.11071 -0.03290 -0.00447 3.13511 -3.10977 0.04477 0.00539 -3.12325 3.13979 -0.00059 -0.00063 -3.14102 0.00046 3.13989 -3.13913 0.00030 -0.00231 -3.14064 3.12632 -0.01201 -0.00218 3.13979 3.12614 -0.01508 -3.13681 0.00006 0.00357 3.14045 3.14143 0.00273 0.00200 -3.13670 -3.14053 -0.00183 -0.00219 3.13652 -0.00222 -3.13907 3.13900 0.00215 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00004 0.00003 0.00005 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00002 0.00001 0.00013 -0.00006 0.00004 -0.00008 0.00005 0.00003 -0.00004 0.00002 0.00003 0.00005 0.00011 0.00003 0.00010 0.00004 0.00001 0.00000 0.00000 -0.00006 0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00013 0.00004 0.00002 0.00002 0.00001 0.00006 -0.00005 0.00005 0.00000 -0.00002 0.00006 -0.00005 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00004 0.00005 -0.00009 0.00004 0.00001 -0.00005 0.00005 -0.00006 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00004 0.00144 0.00199 -0.00285 -0.00230 0.00160 0.00184 -0.00177 -0.00153 -0.00124 -0.00128 -0.00121 -0.00125 -0.00131 -0.00135 -0.00235 -0.00247 -0.00237 -0.00250 -0.00228 -0.00241 -0.00006 0.00011 -0.00002 0.00016 0.00018 -0.00003 0.00013 -0.00007 0.00010 -0.00026 0.00022 -0.00014 0.00002 0.00007 -0.00011 -0.00006 0.00050 -0.00004 0.00033 -0.00022 -0.00020 -0.00014 0.00016 0.00022 -0.00002 0.00004 -0.00007 0.00000 -0.00019 0.00000 0.00002 0.00021 -0.00056 -0.00052 -0.00001 0.00003 0.00031 0.00007 0.00025 0.00001 -0.00020 0.00004 -0.00027 -0.00002 0.00013 0.00009 -0.00006 -0.00010 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00005 -0.00010 -0.00002 0.00001 0.00005 -0.00007 0.00005 0.00015 -0.00005 -0.00003 0.00006 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00004 0.00008 0.00000 0.00006 -0.00014 0.00006 0.00015 -0.00016 0.00002 -0.00005 0.00004 0.00018 -0.00015 -0.00002 -0.00008 -0.00006 0.00014 -0.00002 -0.00014 0.00016 0.00004 -0.00015 0.00011 0.00001 -0.00005 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00015 -0.00013 -0.00009 0.00017 -0.00008 -0.00004 -0.00006 0.00010 -0.00005 0.00001 0.00004 0.00005 -0.00010 0.00005 0.00172 0.00122 -0.00037 -0.00086 0.00088 0.00086 -0.00071 -0.00072 -0.00021 -0.00005 -0.00034 -0.00018 -0.00012 0.00004 -0.00047 -0.00018 -0.00034 -0.00005 -0.00041 -0.00012 -0.00003 -0.00006 -0.00019 -0.00022 -0.00030 0.00009 -0.00013 0.00026 -0.00008 0.00056 -0.00036 0.00028 -0.00010 -0.00020 0.00018 0.00009 -0.00018 0.00030 -0.00015 0.00033 0.00023 0.00025 -0.00040 -0.00039 0.00012 0.00002 0.00021 0.00012 0.00035 0.00017 -0.00004 -0.00022 0.00039 0.00036 -0.00009 -0.00012 0.00006 0.00008 0.00005 0.00006 -0.00024 -0.00025 -0.00014 -0.00015 -0.00024 -0.00020 -0.00006 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00014 0.00000 0.00002 0.00017 -0.00013 0.00009 0.00006 0.00000 0.00000 0.00002 0.00004 0.00006 0.00006 0.00006 0.00003 0.00005 0.00008 0.00000 0.00001 -0.00001 -0.00011 -0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00004 -0.00004 0.00005 -0.00013 0.00010 -0.00012 0.00009 0.00016 -0.00010 -0.00003 0.00000 0.00004 0.00016 -0.00010 -0.00006 -0.00011 -0.00005 0.00017 0.00003 -0.00016 0.00013 0.00008 -0.00010 0.00002 0.00005 -0.00004 -0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00011 -0.00008 -0.00008 0.00012 -0.00004 -0.00004 -0.00003 0.00007 -0.00006 -0.00004 0.00010 0.00006 -0.00015 0.00009 0.00315 0.00322 -0.00322 -0.00316 0.00247 0.00271 -0.00248 -0.00225 -0.00145 -0.00133 -0.00155 -0.00143 -0.00143 -0.00131 -0.00282 -0.00265 -0.00271 -0.00255 -0.00270 -0.00253 -0.00010 0.00005 -0.00021 -0.00007 -0.00012 0.00007 0.00000 0.00018 0.00002 0.00030 -0.00014 0.00014 -0.00009 -0.00013 0.00008 0.00003 0.00032 0.00026 0.00018 0.00012 0.00003 0.00010 -0.00025 -0.00017 0.00010 0.00007 0.00014 0.00011 0.00016 0.00018 -0.00002 -0.00001 -0.00016 -0.00015 -0.00010 -0.00009 0.00037 0.00015 0.00030 0.00007 -0.00044 -0.00021 -0.00040 -0.00018 -0.00011 -0.00012 -0.00012 -0.00013 2.64367 1.91855 1.91859 2.64403 1.91849 1.91846 2.89193 2.88604 2.09617 2.09563 2.66912 2.68320 2.67681 2.68222 2.69339 2.07678 2.66601 2.07463 2.65951 2.07294 2.66811 2.06971 2.69025 2.68960 2.07390 2.69449 2.07420 2.66536 2.07232 2.07356 2.10724 2.10980 2.06613 2.10827 2.10927 2.06560 2.01187 1.89140 1.90040 1.91470 1.89022 1.84835 2.09395 2.10749 2.08135 2.11616 2.11685 2.04987 2.11818 2.08416 2.08085 2.12566 2.08227 2.07525 2.12273 2.07941 2.08097 2.08881 2.08923 2.10507 2.10326 2.10707 2.07286 2.10065 2.09354 2.08899 2.10407 2.09275 2.08636 2.11204 2.10776 2.06338 2.11538 2.08895 2.07886 2.08978 2.09197 2.10143 -3.13686 0.00356 -0.00015 3.14027 -3.13222 0.00664 -0.00192 3.13694 2.32914 -0.84314 0.17642 -2.99585 -1.82642 1.28449 2.27929 -0.88957 -1.86357 1.25076 0.14620 -3.02266 3.10741 -0.03521 -0.00397 3.13660 -3.10602 0.04891 0.00511 -3.12314 3.11073 -0.03260 -0.00461 3.13525 -3.10986 0.04464 0.00546 -3.12322 3.14012 -0.00033 -0.00045 -3.14090 0.00049 3.13999 -3.13937 0.00013 -0.00221 -3.14058 3.12646 -0.01190 -0.00202 3.13997 3.12612 -0.01509 -3.13698 -0.00009 0.00347 3.14036 -3.14138 0.00288 0.00230 -3.13663 -3.14097 -0.00204 -0.00259 3.13634 -0.00233 -3.13919 3.13888 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.009104 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.481247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 10 26 27 13 28 29 4 5 16 17 6 9 7 8 10 18 11 19 12 20 14 21 15 13 22 13 23 15 24 25 1.399 1.0153 1.0153 1.3992 1.0152 1.0152 1.5303 1.5273 1.1092 1.109 1.4123 1.42 1.4165 1.4193 1.4253 1.099 1.4108 1.0978 1.4073 1.0969 1.4119 1.0952 1.4236 1.4232 1.0975 1.4259 1.0976 1.4105 1.0966 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 26 13 13 28 4 4 4 5 5 16 3 3 6 3 3 7 4 4 10 5 5 11 5 5 12 4 4 14 1 1 6 7 7 13 8 8 13 2 2 11 9 9 15 10 10 14 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 28 29 29 5 16 17 16 17 17 6 9 9 7 8 8 10 18 18 11 19 19 12 20 20 14 21 21 6 15 15 13 22 22 13 23 23 11 12 12 15 24 24 14 25 25 120.7385 120.88 118.3814 120.7974 120.8544 118.3472 115.2791 108.3631 108.8916 109.6994 108.2923 105.9084 119.9763 120.7503 119.2502 121.238 121.2919 117.4524 121.3692 119.4165 119.2143 121.7898 119.3144 118.8958 121.619 119.1472 119.2297 119.6769 119.7063 120.6124 120.5067 120.7287 118.7646 120.3603 119.9446 119.695 120.5587 119.8992 119.5418 121.0133 120.7674 118.2191 121.2057 119.69 119.1043 119.7325 119.8692 120.3977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 27 27 28 28 29 29 5 5 16 16 17 17 4 4 16 16 17 17 3 3 9 9 3 3 6 6 3 3 8 8 3 3 7 7 4 4 18 18 5 5 19 19 5 5 20 20 4 4 21 21 1 1 6 6 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 10 10 10 10 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 15 15 15 6 15 6 15 11 12 11 12 6 9 6 9 6 9 7 8 7 8 7 8 10 18 10 18 14 21 14 21 11 19 11 19 12 20 12 20 1 15 1 15 13 22 13 22 13 23 13 23 15 24 15 24 14 25 14 25 2 12 2 12 2 11 2 11 10 25 10 -179.9096 0.02 0.1759 180.1055 -179.6045 0.2253 0.0321 179.862 133.5329 -48.2317 10.1971 -171.5675 -104.5645 73.6709 130.7554 -50.8165 -106.6192 71.809 8.531 -173.0409 178.0468 -2.0203 -0.2151 179.7178 -177.9551 2.7985 0.293 -178.9534 178.2305 -1.8848 -0.2559 179.6289 -178.1769 2.5652 0.3086 -178.9493 179.8969 -0.0341 -0.0361 -179.9671 0.0264 179.9023 -179.8588 0.0171 -0.1324 -179.9457 179.1249 -0.6884 -0.1249 179.8966 179.1146 -0.8639 -179.7262 0.0037 0.2047 179.9346 -180.0093 0.1566 0.1145 -179.7196 -179.9393 -0.1048 -0.1254 179.7091 -0.1271 -179.8556 179.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.747869 0.000000 4.929513 5.691493 0.000000 3.687025 6.456913 1.515455 0.000000 5.632013 4.200242 1.491251 2.520843 0.000000 2.429674 6.982978 2.500140 1.382898 3.335463 0.000000 6.636684 3.705022 2.500189 3.352705 1.394969 4.394463 0.000000 5.683912 3.705270 2.499856 3.352246 1.394897 3.670395 2.415998 0.000000 4.200255 6.982140 2.499455 1.382832 3.334542 2.416003 3.669785 4.393396 0.000000 1.410426 7.953936 3.781807 2.395001 4.568013 1.394875 5.462857 4.899447 2.789828 0.000000 7.546784 2.429188 3.782012 4.583439 2.416219 5.462723 1.394969 2.789841 4.898567 6.477091 0.000000 6.724349 2.429623 3.781641 4.583084 2.416018 4.899194 2.789689 1.394844 5.461758 6.009629 2.415990 0.000000 7.585441 1.410344 4.281149 5.088172 2.789898 5.673292 2.415990 2.416061 5.672496 6.714798 1.394827 1.394923 0.000000 3.705132 7.953075 3.781290 2.394877 4.567244 2.789704 4.898743 5.462027 1.394852 2.416036 6.008810 6.476341 6.714005 0.000000 2.429396 8.397110 4.280947 2.765492 5.072958 2.416073 5.673344 5.673347 2.416079 1.394990 6.714611 6.714733 7.178840 1.394900 0.000000 4.943825 6.153252 1.099126 2.147477 2.132792 2.639840 3.344713 2.647160 3.338128 4.004896 4.503846 4.012892 4.768900 4.495915 4.760499 0.000000 5.730408 6.153365 1.099108 2.147221 2.132779 3.338383 2.647429 3.344585 2.638580 4.495821 4.013379 4.503651 4.769056 4.003662 4.759750 1.729518 0.000000 2.661129 6.878355 2.704614 2.151685 3.395746 1.086879 4.656168 3.361286 3.399982 2.156285 5.620851 4.605676 5.599972 3.876581 3.402008 2.451151 3.665581 0.000000 6.925500 4.573382 2.720667 3.426625 2.163037 4.670601 1.086821 3.406106 3.374557 5.634369 2.146427 3.876437 3.395555 4.617160 5.612352 3.685175 2.474044 5.118605 0.000000 5.196973 4.573612 2.720128 3.425916 2.162890 3.375029 3.406017 1.086705 4.669517 4.617929 3.876473 2.146233 3.395517 5.633654 5.612514 2.473661 3.684861 2.769049 4.313001 0.000000 5.286222 6.885680 2.715439 2.158204 3.405852 3.403869 3.370681 4.665327 1.086009 3.875800 4.613783 5.629446 5.608133 2.148108 3.396439 3.676117 2.462249 4.301643 2.777893 5.127385 0.000000 8.408252 2.670187 4.646390 5.380384 3.396522 6.353207 2.147488 3.876802 5.471453 7.285423 1.087019 3.405782 2.162289 6.530637 7.363514 5.441260 4.706503 6.607787 2.457426 4.963462 5.020430 0.000000 7.053518 2.670746 4.645910 5.379909 3.396297 5.471977 3.876624 2.147329 6.352259 6.531516 3.405705 1.086993 2.162295 7.284774 7.363778 4.705888 5.440980 5.013478 4.963400 2.457213 6.616133 4.311899 0.000000 4.580750 8.550019 4.651940 3.381290 5.372072 3.875754 5.480152 6.357153 2.154067 3.400206 6.538718 7.289556 7.369327 1.086050 2.154033 5.438637 4.705348 4.962630 5.033371 6.623374 2.471757 6.910104 8.141315 0.000000 2.670363 9.274935 5.367888 3.852441 6.126908 3.405831 6.676380 6.681290 3.396393 2.162412 7.661838 7.666266 8.111832 2.147461 1.087008 5.828163 5.823396 4.306679 6.587345 6.596390 4.285928 8.263370 8.270762 2.469851 0.000000 1.011266 9.534729 5.830888 4.497583 6.530423 3.342911 7.453001 6.618738 4.787057 2.107098 8.342856 7.606970 8.412008 4.022518 2.634914 5.905737 6.578229 3.668312 7.683041 6.170416 5.856486 9.153500 7.927154 4.726347 2.444036 0.000000 1.011314 8.668928 5.025015 4.009231 5.662265 2.635462 6.798492 5.499643 4.787336 2.107138 7.652331 6.525801 7.532650 4.518061 3.342789 4.848420 5.910626 2.434258 7.212158 4.847810 5.859946 8.587603 6.726211 5.464871 3.677495 1.750953 0.000000 8.989170 1.011322 6.259285 7.006694 4.787260 7.370459 4.517925 4.022869 7.651246 8.330411 3.342565 2.635334 2.107041 8.579719 8.890535 6.596641 6.822427 7.141846 5.458782 4.716880 7.657837 3.677324 2.444667 9.237486 9.747878 9.777715 8.814240 0.000000 9.450330 1.011356 6.259259 7.006677 4.787195 7.651995 4.022535 4.518134 7.369531 8.580402 2.634849 3.342988 2.107142 8.329350 8.890297 6.822276 6.596700 7.650335 4.716498 5.458966 7.148403 2.443937 3.677901 8.820605 9.745190 10.203295 9.447954 1.751020 0.000000 1.3116980 0.2921175 0.2703395 -9.88477 -9.88477 -9.88423 -9.88331 -9.88274 -9.88241 -9.87900 -9.87880 -9.87661 -9.87058 -0.82684 -0.82646 -0.76770 -0.75330 -0.69724 -0.66695 -0.65843 -0.64900 -0.59861 -0.55102 -0.53963 -0.53123 -0.51150 -0.46615 -0.46572 -0.46046 -0.45118 -0.41551 -0.40521 -0.39673 -0.37680 -0.37372 -0.37240 -0.36290 -0.35943 -0.33069 -0.32844 -0.31595 -0.30743 -0.29663 -0.28674 -0.28292 -0.25374 -0.24804 -0.21311 -0.20511 -0.16096 -0.15709 -0.02302 -0.01567 -0.00043 0.00999 0.06788 0.06949 0.09336 0.10898 0.11364 0.11610 0.11775 0.13620 0.14021 0.14121 0.16051 0.16445 0.17042 0.17266 0.17448 0.17892 0.19438 0.20801 0.22393 0.23223 0.23472 0.24802 0.25881 0.26258 0.28740 0.29173 0.30283 0.30782 0.30961 0.31179 0.31897 0.33382 0.34381 0.34901 0.36329 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15902 0.83142 0.80890 0.75847 1.05507 0.96709 1.13314 0.33367 0.23208 0.43931 1.15902 0.83143 0.80857 0.75635 1.01905 0.98239 1.15479 0.30297 0.21624 0.47780 1.17416 0.81409 0.71749 0.76922 0.88320 0.94201 0.89652 0.09187 0.30252 0.18113 1.17438 0.81393 0.76242 0.32760 0.85758 0.92435 0.82174 -0.05005 -0.24828 0.02200 1.17431 0.81400 0.75498 0.33368 0.87542 0.91630 0.83126 -0.05884 -0.26124 0.07213 1.17423 0.81403 0.74248 0.52936 0.88519 0.92755 0.86569 0.16921 0.26177 0.23394 1.17436 0.81402 0.75305 0.52941 0.88502 0.93519 0.81116 0.10859 0.19408 0.18724 1.17436 0.81402 0.75284 0.52825 0.88695 0.92838 0.81658 0.12983 0.13294 0.22869 1.17428 0.81407 0.74634 0.52199 0.88448 0.92424 0.85156 0.16134 0.19306 0.18396 1.17442 0.81401 0.77100 0.27932 0.87370 0.84769 0.85305 -0.04954 -0.10577 0.01754 1.17427 0.81411 0.74475 0.51984 0.90154 0.90922 0.84787 0.18977 0.07777 0.25396 1.17427 0.81411 0.74464 0.51884 0.89793 0.91784 0.84306 0.16920 0.13547 0.21882 1.17441 0.81408 0.76989 0.29133 0.81832 0.95110 0.80826 -0.01146 -0.22307 0.09500 1.17439 0.81409 0.75690 0.49871 0.87242 0.92269 0.82491 0.07537 0.08499 0.18860 1.17426 0.81413 0.74330 0.53481 0.89515 0.90759 0.86033 0.20531 0.10593 0.21324 0.51722 0.27398 0.51683 0.26961 0.52072 0.25503 0.52148 0.25117 0.52199 0.25416 0.52132 0.24894 0.52028 0.26123 0.52041 0.26198 0.52193 0.25717 0.51994 0.25986 0.49850 0.20279 0.49864 0.20202 0.49859 0.20400 0.49849 0.20365 -0.7497 1.9126 -0.9407 2.2594 -67.8955 -73.9198 -89.6353 5.0216 3.2124 2.7131 9.2547 3.2304 -12.4851 5.0216 3.2124 2.7131 -43.3364 15.1542 2.4336 6.6881 46.8393 -81.0531 -0.1548 -1.5013 -1.1152 0.2798 -3538.8045 -695.9796 -453.9543 67.2077 94.5787 32.6095 12.4676 0.4284 -1.0060 -665.5951 -734.8579 -205.1050 -14.1402 4.1692 3.7979 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 0 184.15249999999997 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.934353 0.000000 4.999896 5.802518 0.000000 3.748948 6.620590 1.530328 0.000000 6.147392 4.275608 1.527297 2.582769 0.000000 2.452132 7.761765 2.548808 1.412345 3.751422 0.000000 7.440177 3.742053 2.565698 3.750880 1.416462 5.010101 0.000000 6.236529 3.740460 2.568850 3.127265 1.419334 4.081157 2.423745 0.000000 4.247136 6.591121 2.565208 1.419959 3.100141 2.443531 4.037561 3.502362 0.000000 1.398976 8.750720 3.870749 2.474240 4.956498 1.425280 6.209215 5.117245 2.848190 0.000000 8.579321 2.456691 3.871207 4.941498 2.470247 6.200471 1.410783 2.814650 5.054884 7.338023 0.000000 7.546271 2.455992 3.869249 4.478584 2.467685 5.466693 2.810771 1.407321 4.631745 6.428507 2.444944 0.000000 8.646177 1.399180 4.403387 5.258476 2.876433 6.412542 2.458779 2.460497 5.324598 7.452876 1.423231 1.425855 0.000000 3.734456 7.711884 3.857110 2.448438 4.459419 2.809107 5.430921 4.646802 1.411871 2.451094 6.376921 5.715174 6.519421 0.000000 2.453370 8.718734 4.375681 2.845837 5.235219 2.451695 6.375001 5.347558 2.458962 1.423591 7.403383 6.528530 7.489893 1.410504 0.000000 4.912969 6.246195 1.109247 2.154506 2.169151 2.598915 3.198155 2.954998 3.453888 4.022311 4.429493 4.251474 4.874883 4.601275 4.838205 0.000000 5.529614 6.242458 1.108951 2.161161 2.150720 3.158713 2.620107 3.455489 2.951339 4.406897 4.028988 4.617248 4.868180 4.236490 4.833367 1.770465 0.000000 2.683157 8.052210 2.741874 2.174208 4.012075 1.098987 5.261610 4.360667 3.438648 2.183623 6.471307 5.752086 6.698754 3.908092 3.446232 2.326592 3.341405 0.000000 7.694358 4.619948 2.768291 4.013184 2.175837 5.257897 1.097824 3.423025 4.318108 6.473253 2.166179 3.908536 3.445504 5.712402 6.654180 3.396980 2.360091 5.477455 0.000000 5.449018 4.619259 2.769167 2.895405 2.175855 3.534590 3.420543 1.096925 3.368914 4.439585 3.911470 2.165973 3.448467 4.288891 4.757722 2.976656 3.823090 3.804210 4.333962 0.000000 5.342262 5.908210 2.769708 2.181093 2.854996 3.435830 3.471269 3.340943 1.095231 3.943340 4.352918 4.246242 4.703966 2.183523 3.451102 3.822637 2.990988 4.342490 3.747119 3.517305 0.000000 9.556725 2.699024 4.742280 5.860655 3.458270 7.152236 2.177249 3.912060 5.911850 8.296524 1.097461 3.443583 2.185755 7.232422 8.320375 5.301211 4.703046 7.416675 2.489103 5.008876 5.119456 0.000000 7.855071 2.694179 4.741836 5.158128 3.456676 5.994869 3.908354 2.173779 5.260437 6.823985 3.442283 1.097621 2.186585 6.171019 6.895798 5.037409 5.586139 6.275627 5.006134 2.490133 4.959086 4.355599 0.000000 4.616752 7.967533 4.737577 3.441739 5.143452 3.905737 5.959574 5.274075 2.174800 3.440539 6.770624 6.168233 6.881043 1.096632 2.167223 5.576226 5.035723 5.004721 6.235961 4.998865 2.512824 7.554704 6.573770 0.000000 2.696606 9.628491 5.472915 3.943100 6.302217 3.449341 7.429203 6.337416 3.451792 2.187807 8.415738 7.458038 8.447470 2.181697 1.097271 5.914447 5.907191 4.356736 7.710400 5.696339 4.355808 9.325692 7.741201 2.499154 0.000000 1.015252 10.690195 5.914660 4.575366 7.014938 3.374848 8.300094 7.044366 4.849037 2.107077 9.409121 8.309037 9.433128 4.068721 2.668508 5.897530 6.422431 3.695569 8.562396 6.226248 5.929987 10.386830 8.556516 4.778881 2.479150 0.000000 1.015284 10.152743 5.097423 4.073342 6.302998 2.667537 7.605091 6.414158 4.843420 2.108533 8.768977 7.745722 8.851102 4.555511 3.376164 4.789073 5.632014 2.463877 7.840686 5.618421 5.923521 9.748337 8.060751 5.508856 3.708863 1.743980 0.000000 10.166808 1.015225 6.380603 7.072463 4.872498 8.125798 4.562506 4.070594 7.021921 9.035669 3.377918 2.671820 2.107836 8.039443 8.987673 6.773575 6.942343 8.417895 5.512340 4.776050 6.406774 3.710907 2.477314 8.270120 9.844676 10.883037 10.390918 0.000000 10.738616 1.015209 6.384540 7.292602 4.876361 8.496532 4.077384 4.564019 7.231236 9.520612 2.675897 3.378551 2.108398 8.391176 9.462963 6.856930 6.679222 8.785301 4.781749 5.513897 6.462020 2.486434 3.706373 8.604189 10.384892 11.507539 10.958596 1.743582 0.000000 1.6672921 0.2498399 0.2460160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6325 LenP2D= 21265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.168078576613 -612.271243859379 -0.103165282766 -612.440625431269 -0.169381571890 -612.443600621832 -0.002975190563 -612.459063078809 -0.015462456977 -612.459371240565 -0.000308161756 -612.459380855254 -0.000009614688 -612.459386184033 -0.000005328779 -612.459412063540 -0.000025879507 -612.459412120079 -0.000000056539 -612.459412336288 -0.000000216209 -612.459412413969 -0.000000077681 -612.459412426633 -0.000000012664 -612.459412426818 -0.000000000185 -612.459412426828 -0.000000000010 -612.459412426841 -0.000000000014 -612.459412427 16 6.100888695016e+02 -3.209134120182e+03 1.094322171222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94935359e-01 7.52477364e-01 -3.70080255e-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 27 28 29 7 7 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 -0.005010685 -0.009898893 0.000910019 0.007973755 -0.001886229 0.004793611 0.010246191 -0.004417414 0.015811955 -0.025132282 -0.000323663 0.022105833 0.010440952 -0.003132148 0.008330669 0.000293675 0.008779443 0.002743077 -0.006311991 -0.003831161 -0.004838995 -0.005424476 0.006354942 -0.002196496 0.004546852 -0.019466427 -0.009846661 0.017642709 0.033320661 -0.003649121 0.002867794 -0.017261852 -0.002209932 0.005672902 0.015604400 0.005914506 -0.031171347 0.007384856 -0.017710754 0.003958745 -0.004478086 -0.005242496 0.010427609 -0.011676864 -0.011599893 0.000828662 0.006143724 0.002533687 -0.000020756 -0.006420791 -0.001013948 -0.002371557 0.004902917 0.003851480 0.003298811 -0.005419040 0.001242020 0.004118488 0.003685479 0.003683015 -0.004416664 -0.004628978 0.002265921 -0.004912075 -0.003827645 -0.003562870 -0.004067679 0.005869835 -0.001111802 0.003052456 -0.005010354 -0.003697983 0.005856787 0.002163716 -0.003422340 0.002751522 0.002372505 -0.001258897 0.000646715 0.003691301 0.000556557 -0.002781501 0.002093216 -0.001354125 -0.003003612 -0.000687450 -0.002026035 0.033320661 0.008965501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.471616579867 -612.471678546101 -0.000061966235 -612.471678427859 0.000000118242 -612.471671525920 0.000006901939 -612.471671017115 0.000000508805 -612.471671942570 -0.000000925455 -612.471672025939 -0.000000083369 -612.471672042330 -0.000000016390 -612.471672042743 -0.000000000413 -612.471672042824 -0.000000000081 -612.471672042827 -0.000000000003 -612.471672043 11 6.092154697886e+02 -3.174221023513e+03 1.077419541552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.998011 -13.997623 -9.938437 -9.937780 -9.897046 -9.888967 -9.888805 -9.888548 -9.888290 -9.886899 -9.886876 -9.886222 -9.884175 -9.882867 -9.873698 -0.829025 -0.828688 -0.756674 -0.742754 -0.689789 -0.658954 -0.652413 -0.641272 -0.596580 -0.543647 -0.535195 -0.532008 -0.508840 -0.464345 -0.462643 -0.461125 -0.447911 -0.416140 -0.402253 -0.389187 -0.379286 -0.368606 -0.361943 -0.357852 -0.348311 -0.334364 -0.325201 -0.318387 -0.305789 -0.290358 -0.286921 -0.278579 -0.255825 -0.247005 -0.209451 -0.202600 -0.161482 -0.155625 -0.024217 -0.016225 -0.002643 -0.002222 0.064628 0.065502 0.104113 0.108104 0.111237 0.113183 0.115143 0.119044 0.131015 0.151938 0.157492 0.162353 0.165845 0.168422 0.172550 0.181792 0.188043 0.198792 0.211801 0.220527 0.229446 0.246029 0.257071 0.260109 0.276239 0.284562 0.290527 0.296625 0.305533 0.309386 0.320804 0.335429 0.340111 0.349690 0.354840 0.363724 0.367384 0.372602 0.373927 0.383120 0.386731 0.396931 0.406444 0.408945 0.416796 0.419368 0.421216 0.428152 0.442395 0.446447 0.451033 0.452386 0.456062 0.467803 0.473826 0.475675 0.497619 0.525545 0.539310 0.547243 0.553213 0.561647 0.580294 0.617944 0.644870 0.649958 0.659185 0.663671 0.667472 0.685882 0.695908 0.721264 0.745258 0.765740 0.784221 0.812373 0.820380 0.841405 0.899934 0.915109 0.918064 0.927697 0.946387 0.950962 0.965253 0.976086 0.996441 1.014983 1.050823 1.057199 1.061702 1.082257 1.128676 1.146673 1.150790 1.178576 1.210432 1.221729 1.273331 1.321547 1.379543 1.399246 1.424328 1.446808 1.486887 1.494885 22.290041 22.379892 22.556575 22.567769 22.587066 22.596373 22.651917 22.671263 22.704295 22.718648 22.738373 22.797366 22.800713 31.502028 31.502875 22.047271 22.047233 15.958019 15.957727 15.955992 15.956181 15.955459 15.955181 15.956032 15.954329 15.955853 15.954942 15.955222 15.954138 15.954699 1.846945 1.847870 1.511120 1.561334 1.532972 1.589004 1.636898 1.710607 1.576121 1.372561 1.451958 1.529009 1.495991 1.281507 1.290820 1.350496 1.297875 1.371946 1.346488 1.253217 1.360035 1.310677 1.309794 1.199102 1.241039 1.202601 1.081711 1.131643 1.394283 1.464146 1.371936 1.435622 1.237128 1.259699 1.123710 1.172268 1.463168 1.476160 1.327201 1.413208 1.516857 1.555331 1.271281 1.262777 1.296676 1.344368 1.215723 1.195003 1.321448 1.387203 1.397497 1.173183 1.175112 1.295856 1.280504 1.294203 1.373592 1.362235 1.338590 1.248904 1.508704 1.264679 1.011376 1.003404 1.358644 1.164931 1.267625 1.147787 1.270070 1.277001 1.239524 1.256782 1.228782 1.476152 1.732135 1.638717 1.367774 1.820021 1.639552 1.759303 1.696377 1.727567 2.098205 2.000060 1.871946 1.814764 1.849654 2.099734 1.654392 1.805848 2.137272 1.964565 2.217828 2.150328 2.171059 1.729686 2.129691 1.958492 2.002597 1.976043 2.089616 2.217777 1.941529 2.048248 1.852330 2.421687 3.091671 2.980490 2.284142 2.469413 2.267025 2.337633 2.274446 2.456083 2.256650 2.222159 2.473879 2.699343 2.472288 2.363592 2.878025 3.132277 2.990054 3.016033 2.919740 2.910435 3.024802 2.934758 2.964298 3.034540 2.924153 3.069823 2.825674 3.040880 2.690904 2.558320 2.665269 2.532105 2.555649 2.680910 2.660874 2.852572 2.875325 2.808850 3.281367 3.250693 3.074759 3.065713 57.411739 57.407422 57.411878 57.407332 57.408637 57.408498 57.398454 57.394860 57.391477 57.396275 57.394889 57.380130 57.383093 80.070940 80.071025 6.092154697886D+02 PT5188.500S 2017-07-20T16:37:27.000+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 N N 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 -0.718174 -0.708617 -0.772213 0.594340 0.547996 -0.603453 -0.392117 -0.392835 -0.455331 0.524596 -0.433102 -0.434193 0.512147 -0.213077 -0.454059 0.208802 0.213562 0.224252 0.227353 0.223847 0.229746 0.218495 0.217609 0.220903 0.220199 0.298716 0.299341 0.297411 0.297859 0.00000 -9.88897 -9.88881 -9.88855 -9.88829 -9.88690 -9.88688 -9.88622 -9.88418 -9.88287 -9.87370 -0.82903 -0.82869 -0.75667 -0.74275 -0.68979 -0.65895 -0.65241 -0.64127 -0.59658 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1.05082 1.05720 1.06170 1.08226 1.12868 1.14667 1.15079 1.17858 1.21043 1.22173 1.27333 1.32155 1.37954 1.39925 1.42433 1.44681 1.48689 1.49489 22.29004 22.37989 22.55657 22.56777 22.58707 22.59637 22.65192 22.67126 22.70430 22.71865 22.73837 22.79737 22.80071 31.50203 31.50288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99801 -13.99762 -9.93844 -9.93778 -9.89705 -9.88897 -9.88881 -9.88855 -9.88829 -9.88690 -9.88688 -9.88622 -9.88418 -9.88287 -9.87370 -0.82903 -0.82869 -0.75667 -0.74275 -0.68979 -0.65895 -0.65241 -0.64127 -0.59658 -0.54365 -0.53519 -0.53201 -0.50884 -0.46435 -0.46264 -0.46113 -0.44791 -0.41614 -0.40225 -0.38919 -0.37929 -0.36861 -0.36194 -0.35785 -0.34831 -0.33436 -0.32520 -0.31839 -0.30579 -0.29036 -0.28692 -0.27858 -0.25583 -0.24700 -0.20945 -0.20260 -0.16148 -0.15563 -0.02422 -0.01623 -0.00264 -0.00222 0.06463 0.06550 0.10411 0.10810 0.11124 0.11318 0.11514 0.11904 0.13102 0.15194 0.15749 0.16235 0.16585 0.16842 0.17255 0.18179 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15902 0.83143 0.80934 0.75579 1.00824 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-83.6455 -84.7153 10.4534 8.0046 0.1589 18.3398 -8.6350 -9.7048 10.4534 8.0046 0.1589 -29.8937 -2.4700 6.2791 0.9418 40.6908 -47.2245 10.1828 3.1675 7.5497 28.9190 -3535.8150 -518.9275 -562.4068 138.0327 156.6533 -193.2236 -0.6746 -45.5666 14.4307 -783.0062 -836.9912 -154.5029 -5.4007 18.2620 -83.4192 0 -612.471672 5.405E-9 2.818E-5 13.635187,-6.4198968,-7.2152902,7.7718277,5.9512317,0.1181292 C01 [X(C13H14N2)] -0.1669303 0.5399472 -0.0790911 @ 0.000012795 -0.000036607 0.000039514 -0.000016310 0.000023867 0.000037501 -0.000031952 0.000041393 -0.000043905 -0.000050355 -0.000070969 -0.000068981 0.000094134 -0.000043553 0.000065491 0.000048051 0.000065121 0.000037309 -0.000034049 -0.000008407 -0.000026066 -0.000019738 0.000022608 -0.000014684 0.000017802 0.000016505 0.000050576 0.000011035 -0.000008123 -0.000031873 -0.000013068 -0.000038384 0.000022858 -0.000009368 0.000042656 -0.000025675 -0.000015951 0.000008379 -0.000022055 0.000036242 0.000013721 -0.000015244 -0.000051425 -0.000031217 -0.000002716 -0.000004946 -0.000007440 0.000012896 0.000015971 -0.000003657 0.000012263 -0.000017455 0.000000321 -0.000004454 0.000022064 0.000002910 0.000021066 0.000019639 0.000001008 0.000011223 -0.000007190 0.000001367 0.000003449 -0.000008326 0.000009009 -0.000014462 -0.000013779 -0.000014695 -0.000008811 -0.000006695 0.000002242 0.000006908 0.000010403 0.000004110 0.000006801 -0.000011758 0.000020608 -0.000017663 -0.000001936 0.000007634 -0.000017445 0.000014328 -0.000009682 -0.000008407 0.000011839 -0.000010725 -0.000005412 184.15249999999997 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146674 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000146674-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 000146674 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000227 0.000056 0.040649 0.016162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.216001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.1143341475 178 416 178 53 53 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 29 29 29 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 0 184.15249999999997 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.934353 0.000000 4.999896 5.802518 0.000000 3.748949 6.620590 1.530329 0.000000 6.147393 4.275608 1.527298 2.582770 0.000000 2.452132 7.761765 2.548809 1.412345 3.751423 0.000000 7.440177 3.742054 2.565698 3.750880 1.416462 5.010101 0.000000 6.236529 3.740460 2.568850 3.127265 1.419333 4.081157 2.423745 0.000000 4.247136 6.591121 2.565208 1.419958 3.100141 2.443531 4.037561 3.502362 0.000000 1.398976 8.750719 3.870749 2.474240 4.956498 1.425280 6.209214 5.117244 2.848190 0.000000 8.579321 2.456691 3.871206 4.941497 2.470246 6.200470 1.410784 2.814650 5.054884 7.338023 0.000000 7.546272 2.455991 3.869249 4.478584 2.467684 5.466693 2.810771 1.407321 4.631745 6.428507 2.444944 0.000000 8.646178 1.399179 4.403387 5.258476 2.876432 6.412542 2.458779 2.460497 5.324599 7.452876 1.423230 1.425855 0.000000 3.734456 7.711884 3.857110 2.448438 4.459420 2.809108 5.430921 4.646802 1.411871 2.451094 6.376921 5.715174 6.519422 0.000000 2.453369 8.718734 4.375681 2.845837 5.235220 2.451696 6.375001 5.347559 2.458962 1.423591 7.403383 6.528531 7.489894 1.410505 0.000000 4.912970 6.246196 1.109248 2.154506 2.169151 2.598915 3.198155 2.954998 3.453888 4.022311 4.429493 4.251475 4.874884 4.601276 4.838205 0.000000 5.529614 6.242458 1.108951 2.161162 2.150721 3.158713 2.620106 3.455488 2.951339 4.406897 4.028988 4.617247 4.868181 4.236491 4.833367 1.770464 0.000000 2.683157 8.052211 2.741875 2.174208 4.012075 1.098987 5.261609 4.360668 3.438648 2.183623 6.471307 5.752086 6.698755 3.908093 3.446232 2.326592 3.341405 0.000000 7.694358 4.619948 2.768291 4.013184 2.175837 5.257897 1.097823 3.423025 4.318108 6.473253 2.166179 3.908536 3.445504 5.712403 6.654181 3.396980 2.360091 5.477455 0.000000 5.449018 4.619259 2.769167 2.895405 2.175855 3.534590 3.420544 1.096925 3.368914 4.439584 3.911470 2.165973 3.448468 4.288891 4.757722 2.976657 3.823090 3.804211 4.333962 0.000000 5.342263 5.908209 2.769708 2.181092 2.854996 3.435830 3.471268 3.340942 1.095231 3.943340 4.352918 4.246241 4.703965 2.183524 3.451102 3.822636 2.990988 4.342490 3.747119 3.517305 0.000000 9.556726 2.699024 4.742279 5.860654 3.458270 7.152235 2.177249 3.912060 5.911850 8.296524 1.097461 3.443583 2.185755 7.232422 8.320375 5.301211 4.703046 7.416674 2.489102 5.008876 5.119455 0.000000 7.855071 2.694179 4.741835 5.158128 3.456675 5.994868 3.908354 2.173779 5.260437 6.823984 3.442283 1.097620 2.186585 6.171019 6.895799 5.037409 5.586139 6.275627 5.006134 2.490133 4.959085 4.355599 0.000000 4.616753 7.967532 4.737577 3.441738 5.143452 3.905738 5.959574 5.274074 2.174800 3.440540 6.770624 6.168233 6.881043 1.096632 2.167224 5.576226 5.035723 5.004722 6.235961 4.998864 2.512824 7.554703 6.573770 0.000000 2.696606 9.628491 5.472915 3.943100 6.302218 3.449342 7.429203 6.337416 3.451792 2.187808 8.415738 7.458039 8.447471 2.181698 1.097272 5.914447 5.907191 4.356737 7.710400 5.696339 4.355809 9.325692 7.741201 2.499154 0.000000 1.015251 10.690195 5.914660 4.575366 7.014938 3.374849 8.300094 7.044366 4.849037 2.107077 9.409121 8.309037 9.433129 4.068721 2.668507 5.897530 6.422431 3.695569 8.562396 6.226248 5.929987 10.386830 8.556516 4.778882 2.479150 0.000000 1.015284 10.152743 5.097423 4.073342 6.302998 2.667537 7.605090 6.414158 4.843420 2.108532 8.768977 7.745722 8.851103 4.555511 3.376163 4.789073 5.632014 2.463877 7.840686 5.618421 5.923521 9.748336 8.060751 5.508856 3.708863 1.743979 0.000000 10.166808 1.015225 6.380603 7.072462 4.872497 8.125798 4.562506 4.070594 7.021921 9.035668 3.377917 2.671820 2.107835 8.039443 8.987673 6.773575 6.942343 8.417895 5.512340 4.776049 6.406774 3.710907 2.477314 8.270119 9.844676 10.883036 10.390917 0.000000 10.738616 1.015209 6.384539 7.292602 4.876360 8.496531 4.077384 4.564018 7.231236 9.520611 2.675897 3.378550 2.108397 8.391176 9.462963 6.856930 6.679221 8.785300 4.781748 5.513896 6.462019 2.486434 3.706372 8.604188 10.384892 11.507539 10.958595 1.743582 0.000000 C13H14N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,9,15,7,8,11,12,3,6,5,4,13,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:29NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s4;s1s6;s7;s8;s2s11s12;s9;s10s14;s3;s3;s6;s7;s8;s9;s11;s12;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6672921 0.2498398 0.2460160 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= 7021 NPrTT= 35868 LenC2= 6325 LenP2D= 21265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -612.203143211686 -612.296404951806 -0.093261740121 -612.448807524000 -0.152402572194 -612.450716717131 -0.001909193131 -612.471097828426 -0.020381111295 -612.471613698115 -0.000515869689 -612.471635641546 -0.000021943432 -612.471650390084 -0.000014748537 -612.471654187454 -0.000003797371 -612.471654285766 -0.000000098312 -612.471654543810 -0.000000258044 -612.471654639788 -0.000000095979 -612.471654654393 -0.000000014604 -612.471654654524 -0.000000000131 -612.471654654591 -0.000000000067 -612.471654654592 -0.000000000002 -612.471654655 16 6.092155958818e+02 -3.174221398829e+03 1.077419814145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.36D-15 1.11D-09 XBig12= 4.56D+02 8.22D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.36D-15 1.11D-09 XBig12= 8.77D+01 1.37D+00. 87 vectors produced by pass 2 Test12= 7.36D-15 1.11D-09 XBig12= 2.56D-01 5.08D-02. 87 vectors produced by pass 3 Test12= 7.36D-15 1.11D-09 XBig12= 1.28D-04 1.30D-03. 58 vectors produced by pass 4 Test12= 7.36D-15 1.11D-09 XBig12= 1.05D-08 8.78D-06. 5 vectors produced by pass 5 Test12= 7.36D-15 1.11D-09 XBig12= 5.58D-13 6.70D-08. 3 vectors produced by pass 6 Test12= 7.36D-15 1.11D-09 XBig12= 4.92D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.047 5.382 124.039 -21.667 0.967 116.588 392.059 16.359 244.524 -62.899 3.904 230.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.800S 2017-07-20T16:44:50.000+02:00 -13.99800 -13.99762 -9.93843 -9.93778 -9.89704 -9.88897 -9.88880 -9.88854 -9.88829 -9.88689 -9.88687 -9.88622 -9.88418 -9.88286 -9.87369 -0.82902 -0.82869 -0.75667 -0.74275 -0.68979 -0.65895 -0.65241 -0.64127 -0.59658 -0.54365 -0.53519 -0.53201 -0.50884 -0.46434 -0.46264 -0.46112 -0.44791 -0.41614 -0.40225 -0.38918 -0.37928 -0.36860 -0.36194 -0.35785 -0.34831 -0.33436 -0.32520 -0.31838 -0.30579 -0.29036 -0.28692 -0.27858 -0.25582 -0.24700 -0.20945 -0.20260 -0.16148 -0.15562 -0.02422 -0.01622 -0.00264 -0.00221 0.06463 0.06550 0.10412 0.10811 0.11124 0.11319 0.11514 0.11905 0.13102 0.15194 0.15750 0.16235 0.16585 0.16844 0.17256 0.18181 0.18805 0.19879 0.21182 0.22055 0.22947 0.24605 0.25710 0.26012 0.27625 0.28457 0.29054 0.29666 0.30555 0.30938 0.32083 0.33544 0.34014 0.34970 0.35489 0.36373 0.36741 0.37259 0.37394 0.38310 0.38675 0.39693 0.40645 0.40897 0.41679 0.41937 0.42123 0.42817 0.44238 0.44645 0.45106 0.45240 0.45607 0.46779 0.47384 0.47568 0.49762 0.52553 0.53931 0.54725 0.55323 0.56165 0.58028 0.61795 0.64486 0.64995 0.65915 0.66366 0.66750 0.68589 0.69590 0.72125 0.74523 0.76574 0.78423 0.81237 0.82038 0.84142 0.89994 0.91511 0.91806 0.92771 0.94639 0.95097 0.96525 0.97610 0.99645 1.01498 1.05082 1.05722 1.06171 1.08228 1.12869 1.14668 1.15080 1.17861 1.21049 1.22176 1.27334 1.32156 1.37956 1.39931 1.42434 1.44681 1.48689 1.49487 22.29004 22.37990 22.55658 22.56777 22.58707 22.59638 22.65192 22.67126 22.70430 22.71865 22.73838 22.79737 22.80072 31.50204 31.50287 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 N N 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 -0.709537 -0.697749 -0.717316 0.562810 0.526440 -0.657013 -0.454015 -0.367576 -0.426680 0.512512 -0.412272 -0.412643 0.480522 -0.192249 -0.450419 0.215254 0.221359 0.219597 0.224753 0.236309 0.242478 0.211120 0.211301 0.214260 0.213344 0.301617 0.302754 0.300851 0.300188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.105165 -0.096710 -0.280703 0.562810 0.526440 -0.437417 -0.229262 -0.131267 -0.184202 0.512512 -0.201152 -0.201342 0.480522 0.022011 -0.237074 0.00000 -1.11064622e-01 -1.65551137e-01 -5.34646841e-01 2.28047256e+02 5.38181681e+00 1.24039189e+02 -2.16665723e+01 9.66821813e-01 1.16587977e+02 -16.0435 -3.1974 -0.0004 0.0002 0.0005 5.6275 20.4367 25.5573 55.6646 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 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 20.2341 25.4861 55.6634 139.9097 193.0304 216.7871 225.2302 288.2288 306.9474 325.6159 330.2786 355.2088 365.7042 385.2938 398.4980 410.1573 439.3738 497.7833 511.0517 526.7717 554.0440 628.3257 641.4115 698.1407 711.5321 752.5374 766.5041 791.1812 814.8243 821.3963 831.4203 866.1997 874.5774 917.9217 937.5077 953.2480 959.4129 965.5263 982.2295 1002.0766 1016.3083 1033.5714 1099.0399 1125.9890 1175.0098 1176.6245 1184.4478 1189.5797 1216.3932 1284.0809 1309.9905 1315.1255 1323.5173 1332.5616 1384.6147 1390.7367 1433.1699 1457.9188 1464.3251 1492.2846 1519.2605 1582.9723 1595.9485 1625.6631 1632.0625 1640.3194 1643.7549 2961.2515 3006.8859 3100.1343 3105.3229 3109.9070 3112.7715 3128.8970 3131.8437 3137.7325 3153.0817 3568.8379 3570.1599 3710.0560 3710.7772 4.1853 3.9173 4.6062 4.3504 4.3090 3.4374 4.6433 2.4613 1.2428 3.9815 1.2541 1.0415 1.0413 2.6696 2.6645 2.7216 2.8362 3.7394 3.6035 4.9427 3.8984 4.6168 6.2294 1.8918 3.2685 3.9865 3.1307 1.6871 1.3000 1.9056 3.6797 1.5766 1.5630 1.9040 1.7925 1.4480 1.6494 1.4334 5.7585 2.8230 1.4319 1.5658 1.4928 1.2426 1.6805 1.0981 1.1539 1.0955 2.2144 1.6062 3.1600 1.6117 1.6483 1.5757 5.1269 7.0769 3.1371 1.2637 2.5264 2.6958 3.0459 6.6839 6.0952 3.7985 1.7525 1.3290 2.2133 1.0597 1.0999 1.0906 1.0866 1.0870 1.0861 1.0961 1.0917 1.0967 1.0983 1.0447 1.0447 1.1040 1.1040 0.0010 0.0015 0.0084 0.0502 0.0946 0.0952 0.1388 0.1205 0.0690 0.2487 0.0806 0.0774 0.0821 0.2335 0.2493 0.2698 0.3226 0.5459 0.5545 0.8081 0.7051 1.0739 1.5100 0.5433 0.9749 1.3302 1.0837 0.6222 0.5085 0.7575 1.4987 0.6969 0.7044 0.9452 0.9282 0.7752 0.8945 0.7873 3.2733 1.6702 0.8714 0.9855 1.0624 0.9282 1.3670 0.8957 0.9538 0.9133 1.9304 1.5604 3.1950 1.6423 1.7012 1.6486 5.7911 8.0647 3.7964 1.5826 3.1917 3.5370 4.1422 9.8679 9.1469 5.9145 2.7504 2.1069 3.5234 5.4751 5.8594 6.1753 6.1735 6.1941 6.2003 6.3223 6.3087 6.3619 6.4336 7.8395 7.8453 8.9531 8.9567 0.8554 0.6608 1.2271 3.4953 3.6005 8.1349 2.1183 11.6821 245.9326 67.5429 303.0304 0.0462 0.2152 2.2767 1.8888 0.3184 2.8381 12.0514 7.4112 4.3812 4.1792 3.1336 0.6246 27.3778 1.8186 10.5378 10.5922 56.4231 5.4491 45.7098 13.3569 11.2644 14.5510 2.5386 6.5924 3.0228 4.9012 3.7289 8.9366 0.8964 0.0529 5.0848 13.2978 22.0740 13.8245 2.8344 10.7002 14.0146 4.3832 5.5376 64.0402 18.9493 21.2958 13.7640 16.6278 10.4399 0.8191 12.8158 25.3245 61.7105 146.0117 4.6497 21.9680 101.9804 2.5579 324.0223 218.2905 39.8056 15.9509 23.8441 14.2069 28.5011 13.7472 47.5983 30.1263 3.7247 16.7244 66.8299 59.7066 17.9871 18.5961 7 7 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 0.13 0.06 0.20 -0.03 -0.02 0.17 0.01 0.00 -0.18 -0.01 -0.01 -0.11 -0.01 0.01 -0.10 0.06 0.02 0.00 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