Gaussian 09 GINC-KIMIK2201 CBGUSER 000012048 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-183117.inp" -scrdir="/scratch/" chk=000012048.chk nprocshared=24 mem=100GB #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 000012048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1.5451 1.5441 1.5451 1.0993 1.522 1.0976 1.0963 1.5223 1.0963 1.0963 1.522 1.0963 1.0976 1.0938 1.0949 1.0944 1.0936 1.095 1.0935 1.0949 1.0937 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 9 1 1 1 6 6 11 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 113.4692 108.8098 107.0651 113.482 106.5302 107.0696 114.0393 108.7162 110.5193 107.7956 109.2153 106.2254 115.1318 109.5212 109.5173 108.6055 108.5972 104.9754 114.0388 110.519 108.7182 109.2163 107.7931 106.2259 111.6099 109.9716 111.0896 107.3957 108.6324 108.0013 111.6313 109.8017 111.6252 107.5101 108.5871 107.5132 109.9783 111.6074 111.0817 107.4 107.9943 108.6392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 57.2496 177.5446 -66.2363 -175.3924 -55.0974 61.1217 -59.9922 60.3028 176.5219 62.4444 -60.2543 -174.871 -62.4362 174.8651 60.2484 179.9978 57.2991 -57.3176 175.3922 -61.1213 55.0993 -57.257 66.2295 -177.5499 59.9949 -176.5185 -60.298 -68.3026 172.6126 53.1029 170.888 51.8031 -67.7066 55.8863 -63.1986 177.2917 -60.8764 179.9937 60.8637 62.3107 -56.8193 -175.9493 175.9482 56.8182 -62.3118 -172.6129 68.2941 -53.1127 63.1983 -55.8947 -177.3014 -51.803 -170.896 67.6972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 2775 NPrTT= 13398 LenC2= 2740 LenP2D= 10002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.72D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00230 0.00230 0.00362 0.00471 0.00475 0.03261 0.03307 0.03358 0.03550 0.04644 0.04745 0.04772 0.04837 0.04984 0.05486 0.05503 0.05581 0.05592 0.05603 0.05658 0.08699 0.08760 0.08925 0.12470 0.12476 0.12529 0.15944 0.15999 0.16000 0.16000 0.16000 0.16000 0.16016 0.16119 0.16371 0.16947 0.18030 0.21928 0.22469 0.23409 0.27982 0.28072 0.28559 0.30076 0.30174 0.33013 0.33630 0.33949 0.33970 0.34006 0.34096 0.34099 0.34198 0.34239 0.34251 0.34261 0.34306 0.34367 0.34380 0.34403 0.34466 0.35901 RFO step: Lambda=-1.20729309D-07. 1 2 3 0.00142005 0.00000117 0.00000000 0.00000084 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.93913 2.94326 2.93914 2.10489 2.91865 2.09649 2.09596 2.92296 2.09308 2.09308 2.91865 2.09596 2.09649 2.08857 2.08956 2.09170 2.08884 2.08927 2.08884 2.08956 2.08857 2.09170 1.97253 1.91616 1.86842 1.97253 1.85885 1.86842 2.00278 1.88552 1.91031 1.90000 1.91147 1.84720 2.01142 1.89915 1.89915 1.90156 1.90157 1.84367 2.00278 1.91031 1.88551 1.91147 1.89999 1.84720 1.95195 1.93733 1.93654 1.87567 1.87891 1.88034 1.94807 1.93075 1.94808 1.87678 1.88016 1.87678 1.93733 1.95196 1.93654 1.87567 1.88034 1.87891 1.02483 -3.13548 -1.13195 -3.03861 -0.91573 1.08779 -1.01628 1.10659 3.11012 1.09478 -1.04642 -3.04719 -1.09491 3.04708 1.04631 3.14153 1.00033 -1.00044 3.03846 -1.08793 0.91559 -1.02498 1.13181 3.13534 1.01613 -3.11026 -1.10674 -1.14163 3.04689 0.95662 3.02659 0.93193 -1.15835 1.01454 -1.08013 3.11278 -1.05259 3.14157 1.05254 1.08732 -1.00171 -3.09073 3.09067 1.00165 -1.08738 -3.04691 1.14162 -0.95663 1.08011 -1.01456 -3.11280 -0.93195 -3.02661 1.15833 0.00000 -0.00007 0.00000 0.00002 0.00005 0.00006 0.00002 0.00000 0.00006 0.00007 0.00005 0.00002 0.00006 0.00004 0.00006 0.00000 0.00002 0.00006 0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00008 -0.00005 0.00002 -0.00003 -0.00005 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00068 -0.00063 -0.00061 -0.00058 -0.00054 -0.00052 -0.00062 -0.00058 -0.00056 0.00006 0.00005 0.00007 -0.00007 -0.00008 -0.00006 0.00000 -0.00002 0.00001 0.00059 0.00052 0.00054 0.00069 0.00062 0.00064 0.00063 0.00056 0.00058 -0.00017 -0.00017 -0.00017 -0.00021 -0.00022 -0.00022 -0.00023 -0.00023 -0.00023 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00017 0.00016 0.00017 0.00023 0.00022 0.00023 0.00022 0.00021 0.00022 -0.00004 -0.00014 -0.00004 0.00006 0.00009 0.00016 0.00006 0.00000 0.00013 0.00013 0.00008 0.00006 0.00016 0.00009 0.00011 0.00001 0.00004 0.00014 0.00004 0.00011 0.00009 0.00001 -0.00023 -0.00037 0.00028 -0.00023 0.00036 0.00028 0.00010 -0.00003 0.00000 -0.00004 -0.00008 0.00005 -0.00022 0.00001 0.00001 0.00015 0.00015 -0.00009 0.00010 0.00000 -0.00003 -0.00007 -0.00004 0.00005 0.00020 -0.00014 0.00009 -0.00020 0.00008 -0.00004 -0.00002 0.00010 -0.00002 -0.00006 0.00005 -0.00005 -0.00014 0.00020 0.00009 -0.00020 -0.00004 0.00008 -0.00033 -0.00034 -0.00030 -0.00111 -0.00112 -0.00108 -0.00082 -0.00083 -0.00079 -0.00048 -0.00052 -0.00043 0.00040 0.00036 0.00045 -0.00003 -0.00008 0.00002 0.00114 0.00111 0.00115 0.00037 0.00034 0.00037 0.00085 0.00082 0.00086 0.00161 0.00183 0.00191 0.00161 0.00183 0.00191 0.00162 0.00184 0.00192 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00182 -0.00160 -0.00190 -0.00183 -0.00161 -0.00191 -0.00182 -0.00161 -0.00191 -0.00002 -0.00014 -0.00002 0.00005 0.00011 0.00016 0.00005 0.00001 0.00014 0.00014 0.00011 0.00005 0.00016 0.00009 0.00012 0.00001 0.00003 0.00014 0.00003 0.00012 0.00009 0.00001 -0.00021 -0.00029 0.00023 -0.00022 0.00033 0.00023 0.00007 0.00000 -0.00001 -0.00001 -0.00010 0.00005 -0.00017 0.00001 0.00001 0.00013 0.00013 -0.00011 0.00006 -0.00001 0.00000 -0.00010 0.00000 0.00005 0.00020 -0.00012 0.00008 -0.00021 0.00008 -0.00004 -0.00001 0.00011 -0.00001 -0.00008 0.00005 -0.00007 -0.00012 0.00020 0.00008 -0.00020 -0.00004 0.00008 -0.00101 -0.00097 -0.00092 -0.00169 -0.00166 -0.00160 -0.00144 -0.00140 -0.00135 -0.00041 -0.00047 -0.00035 0.00033 0.00027 0.00039 -0.00004 -0.00010 0.00002 0.00174 0.00164 0.00170 0.00106 0.00096 0.00102 0.00148 0.00138 0.00144 0.00144 0.00165 0.00173 0.00140 0.00161 0.00169 0.00139 0.00161 0.00169 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00165 -0.00144 -0.00173 -0.00160 -0.00139 -0.00168 -0.00161 -0.00140 -0.00169 2.93911 2.94312 2.93911 2.10495 2.91875 2.09664 2.09601 2.92297 2.09322 2.09322 2.91875 2.09601 2.09664 2.08867 2.08968 2.09171 2.08887 2.08942 2.08887 2.08968 2.08867 2.09171 1.97232 1.91587 1.86866 1.97232 1.85918 1.86865 2.00285 1.88552 1.91030 1.89999 1.91137 1.84726 2.01125 1.89915 1.89915 1.90169 1.90170 1.84357 2.00284 1.91030 1.88552 1.91137 1.89999 1.84726 1.95215 1.93721 1.93663 1.87547 1.87900 1.88030 1.94806 1.93086 1.94807 1.87671 1.88021 1.87671 1.93721 1.95215 1.93662 1.87546 1.88030 1.87899 1.02382 -3.13645 -1.13287 -3.04030 -0.91739 1.08619 -1.01772 1.10519 3.10877 1.09437 -1.04689 -3.04755 -1.09457 3.04735 1.04670 3.14149 1.00023 -1.00042 3.04020 -1.08630 0.91729 -1.02393 1.13277 3.13635 1.01761 -3.10888 -1.10530 -1.14019 3.04855 0.95835 3.02799 0.93354 -1.15666 1.01593 -1.07852 3.11447 -1.05262 3.14157 1.05257 1.08728 -1.00171 -3.09071 3.09065 1.00166 -1.08734 -3.04856 1.14018 -0.95836 1.07851 -1.01595 -3.11448 -0.93356 -3.02801 1.15664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000021 0.005369 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.568381e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1.5553 1.5575 1.5553 1.1139 1.5445 1.1094 1.1091 1.5468 1.1076 1.1076 1.5445 1.1091 1.1094 1.1052 1.1057 1.1069 1.1054 1.1056 1.1054 1.1057 1.1052 1.1069 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 5 5 9 1 1 1 6 6 11 1 1 1 7 7 13 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 113.0176 109.7879 107.0527 113.0178 106.5043 107.0525 114.7507 108.0321 109.4528 108.8619 109.5193 105.8368 115.2457 108.8131 108.8131 108.9515 108.952 105.6347 114.7508 109.453 108.032 109.5194 108.8616 105.8369 111.8385 111.0009 110.9558 107.4682 107.6538 107.7355 111.616 110.6241 111.6166 107.5318 107.725 107.5316 111.001 111.8389 110.9558 107.4678 107.7357 107.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 58.7185 -179.6496 -64.8562 -174.0994 -52.4675 62.3259 -58.2287 63.4032 178.1966 62.7262 -59.9556 -174.5912 -62.7335 174.5847 59.949 179.9964 57.3146 -57.321 174.0908 -62.334 52.4594 -58.7272 64.848 179.6415 58.22 -178.2048 -63.4113 -65.4104 174.5741 54.8101 173.4111 53.3956 -66.3684 58.1289 -61.8866 178.3494 -60.3092 179.9985 60.3061 62.2987 -57.3936 -177.086 177.0824 57.3902 -62.3023 -174.5748 65.4099 -54.8106 61.8855 -58.1298 -178.3503 -53.3967 -173.412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 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-0.22165 0.33826 -0.22344 0.36905 -0.33008 0.04068 0.99900 -0.09340 0.10194 -0.01638 -0.45373 0.11413 0.31751 0.07871 0.16413 -0.07945 0.09163 0.27025 -0.35497 0.29907 0.17502 -0.90058 -0.59914 0.07486 -0.21662 0.70805 -0.30190 -0.85541 -0.11080 1.16454 -0.61219 -0.05069 0.02514 -0.77488 0.42224 0.72222 -0.61264 0.69625 1.25264 -1.42762 -0.07648 0.09133 -0.03078 -0.10369 -0.26502 -0.05419 -0.06324 -0.58385 -0.20540 -0.06875 0.05423 -0.07166 -0.08513 -0.06589 -0.02551 -0.01938 1 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.17435 0.81413 0.72621 0.54912 0.85991 0.86787 0.88644 0.00241 0.01146 0.05909 1.17427 0.81422 0.72498 0.61073 0.86224 0.91382 0.89560 0.05149 0.19860 0.16356 1.17425 0.81425 0.72293 0.63766 0.92796 0.86343 0.88468 0.18560 0.07395 0.15583 1.17427 0.81422 0.72497 0.61077 0.86224 0.91379 0.89560 0.05149 0.19860 0.16356 1.17421 0.81433 0.72556 0.67532 0.89080 0.92287 0.91103 0.16236 0.23511 0.20903 1.17420 0.81437 0.72536 0.67456 0.92469 0.90488 0.89780 0.25097 0.19385 0.16527 1.17421 0.81433 0.72557 0.67528 0.89081 0.92294 0.91104 0.16237 0.23509 0.20902 0.52226 0.29363 0.51959 0.28259 0.51968 0.27456 0.52076 0.26564 0.52076 0.26567 0.51968 0.27457 0.51956 0.28266 0.51719 0.26218 0.51580 0.26889 0.51561 0.27190 0.51702 0.25922 0.51556 0.26957 0.51704 0.25917 0.51582 0.26885 0.51725 0.26208 0.51561 0.27190 0.0002 0.1097 0.0227 0.1120 -48.3712 -47.1274 -47.4700 0.0002 -0.0001 -0.0345 -0.7150 0.5288 0.1862 0.0002 -0.0001 -0.0345 0.0051 4.1463 1.6240 0.0016 1.0476 -2.4832 -0.0005 1.8975 1.7132 0.0010 -847.9865 -429.2409 -163.9001 0.0064 -0.0011 0.0026 -7.9848 -0.0029 1.2044 -207.8006 -164.7281 -102.2164 -3.0017 0.0005 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555321 0.000000 1.557508 2.596008 0.000000 1.555323 2.544785 2.596012 0.000000 2.610723 1.544481 3.136191 3.954409 0.000000 2.621693 3.186479 1.546764 3.186554 3.814736 0.000000 2.610727 3.954402 3.136281 1.544481 5.207475 3.815008 0.000000 1.113860 2.162353 2.156899 2.162353 2.814637 3.536295 2.814571 0.000000 2.172114 1.109414 3.532850 2.693614 2.173503 4.178656 4.129450 2.488631 0.000000 2.190477 1.109132 2.879990 2.796852 2.181818 2.889034 4.272061 3.085855 1.769907 0.000000 2.182949 2.830246 1.107611 3.535737 2.776493 2.175333 4.110934 2.451197 3.828119 3.248922 0.000000 2.182949 3.535736 1.107610 2.830198 4.110909 2.175339 2.776536 2.451240 4.339671 3.889352 1.764895 0.000000 2.190482 2.796924 2.879930 1.109133 4.272081 2.889042 2.181820 3.085859 3.044037 2.590556 3.889335 3.248749 0.000000 2.172114 2.693547 3.532851 1.109414 4.129457 4.178664 2.173498 2.488685 2.367421 3.043823 4.339672 3.828121 1.769908 0.000000 2.938856 2.208376 2.878629 4.372581 1.105225 3.354889 5.510611 3.266856 3.106507 2.534561 2.274411 3.879510 4.574114 4.785418 0.000000 3.561153 2.198227 4.169459 4.735667 1.105748 4.642534 6.101346 3.795836 2.482480 2.546329 3.827250 5.181701 4.939110 4.746646 1.782665 0.000000 2.845468 2.198509 3.438440 4.247545 1.106881 4.457567 5.315367 2.597207 2.566340 3.108382 2.940488 4.219836 4.807062 4.344422 1.785694 1.787048 0.000000 2.908892 2.890259 2.207711 3.591349 3.374875 1.105364 4.548609 3.893913 3.902645 2.323081 2.550621 3.107538 3.165800 4.411074 2.869103 4.003773 4.226235 0.000000 3.568344 4.179805 2.195343 4.179843 4.564134 1.105597 4.564364 4.344230 5.216061 3.907996 2.504212 2.504197 3.907946 5.216056 3.894900 5.394734 5.143517 1.783380 0.000000 2.908877 3.591200 2.207718 2.890333 4.548306 1.105364 3.375259 3.893938 4.411026 3.165615 3.107541 2.550661 2.323011 3.902632 4.268970 5.326718 5.208452 1.785393 1.783379 0.000000 3.561157 4.735657 4.169525 2.198227 6.101350 4.642779 1.105748 3.795795 4.746663 4.939053 5.181718 3.827258 2.546323 2.482481 6.470967 6.913863 6.251257 5.327025 5.394936 4.004122 0.000000 2.938861 4.372622 2.878729 2.208381 5.510613 3.355274 1.105225 3.266750 4.785459 4.574202 3.879533 2.274383 2.534574 3.106507 5.596824 6.470989 5.677778 4.269390 3.895227 2.869666 1.782660 0.000000 2.845477 4.247495 3.438589 2.198510 5.315362 4.457863 1.106880 2.597135 4.344306 4.807008 4.219890 2.940689 3.108383 2.566329 5.677824 6.251220 5.190215 5.208719 5.143806 4.226644 1.787050 1.785692 0.000000 3.1122741 1.6940393 1.2864835 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= 101 101 102 102 102 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 2775 NPrTT= 13398 LenC2= 2739 LenP2D= 9960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.21D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 102 102 102 102 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.669112843996 -275.750389166597 -0.081276322601 -275.938393103988 -0.188003937391 -275.938723820578 -0.000330716590 -275.939704476950 -0.000980656372 -275.939712631349 -0.000008154399 -275.939712983213 -0.000000351863 -275.939638692342 0.000074290871 -275.939638820442 -0.000000128101 -275.939638819378 0.000000001064 -275.939638824175 -0.000000004797 -275.939638824225 -0.000000000050 -275.939638824225 0.000000000001 -275.939638824230 -0.000000000005 -275.939638824 14 2.746825599939e+02 -1.304856695766e+03 4.212563602749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14816947. IVT= 52868 IEndB= 52868 NGot= 13421772800 MDV= 13407920302 LenX= 13407920302 LenY= 13407909457 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.50910610e-05 4.31505645e-02 8.91194816e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000041299 0.001321126 -0.007712650 0.001952950 -0.000607710 0.004174937 0.000026230 0.003415997 0.001950843 -0.001915154 -0.000562299 0.004161583 -0.004775895 -0.000754367 -0.001748913 -0.000039762 -0.004211011 -0.001527575 0.004710902 -0.000672267 -0.001744713 0.000003715 0.004774776 0.007546462 0.003125246 0.007102838 -0.001983047 0.001565431 -0.003306002 -0.007185783 -0.006386542 0.000141604 0.004347408 0.006384240 0.000137638 0.004354510 -0.001563450 -0.003304343 -0.007188571 -0.003125530 0.007046261 -0.001975647 -0.002062112 -0.006893355 0.002069086 -0.007001739 0.002521240 -0.002134610 -0.000654385 0.001977423 0.007388169 -0.005267030 0.000875113 -0.005368708 0.000000749 -0.007394216 0.000655102 0.005302995 0.000873684 -0.005398448 0.007023176 0.002532721 -0.002165762 0.002081943 -0.006986393 0.002080472 0.000655319 0.001971542 0.007405858 0.007712650 0.004119552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -275.942775045101 -275.942809597003 -0.000034551902 -275.942735435799 0.000074161203 -275.942735515859 -0.000000080060 -275.942735605167 -0.000000089308 -275.942735618543 -0.000000013375 -275.942735618649 -0.000000000107 -275.942735618663 -0.000000000014 -275.942735618665 -0.000000000002 -275.942735619 9 2.742788816380e+02 -1.296905511404e+03 4.175312431275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14816225. IVT= 52868 IEndB= 52868 NGot= 13421772800 MDV= 13407920302 LenX= 13407920302 LenY= 13407909457 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= 5253 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 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 -9.889368 -9.882170 -9.882160 -9.881407 -9.875945 -9.875939 -9.875197 -0.730470 -0.667833 -0.661120 -0.600123 -0.552789 -0.527534 -0.471792 -0.415118 -0.405546 -0.376642 -0.353754 -0.351128 -0.349688 -0.339941 -0.317035 -0.305116 -0.302304 -0.291432 -0.280734 -0.260361 -0.256779 -0.256105 0.081532 0.094226 0.095274 0.107635 0.132909 0.133736 0.151665 0.153419 0.154970 0.162257 0.166374 0.166640 0.177348 0.180173 0.185952 0.187718 0.208362 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0.02413 0.60526 -0.07537 -0.13611 0.04949 -1.03047 -1.31177 0.81957 -0.26494 0.22347 -0.14787 -0.43121 -0.13669 1.02855 0.02040 0.13639 0.13617 -0.00205 -0.43731 -0.32853 0.03553 0.15642 0.19906 -0.11391 -0.11772 0.34862 0.25497 0.40544 0.38676 -0.70405 -0.55851 0.06065 0.35625 -0.56949 -0.28784 -0.87054 -0.08977 1.17054 -0.59237 -0.11360 0.07593 -0.64159 0.71764 0.42216 -0.90796 1.26468 -0.59540 -1.08740 0.25843 -0.55704 0.20481 -0.19814 -0.23239 0.03340 0.06801 -0.52349 -0.13166 -0.06426 0.05456 0.07645 -0.08365 -0.05955 -0.03409 -0.01091 1 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.17438 0.81415 0.72526 0.56050 0.85365 0.86086 0.88128 0.00082 0.02422 0.05754 1.17431 0.81424 0.72347 0.62791 0.85336 0.90794 0.88772 0.05287 0.18806 0.16144 1.17430 0.81426 0.72191 0.64838 0.92096 0.85506 0.87516 0.18373 0.07340 0.15469 1.17431 0.81424 0.72347 0.62791 0.85336 0.90795 0.88771 0.05287 0.18805 0.16143 1.17426 0.81436 0.72390 0.68910 0.88165 0.91629 0.90307 0.16512 0.23636 0.21052 1.17425 0.81440 0.72376 0.68685 0.91714 0.89737 0.88828 0.24876 0.19878 0.16955 1.17426 0.81436 0.72390 0.68910 0.88165 0.91628 0.90307 0.16513 0.23636 0.21052 0.51618 0.30822 0.51461 0.29328 0.51444 0.28768 0.51606 0.27781 0.51606 0.27781 0.51444 0.28768 0.51461 0.29328 0.51252 0.26881 0.51117 0.27534 0.51069 0.27949 0.51232 0.26732 0.51119 0.27584 0.51232 0.26732 0.51117 0.27534 0.51252 0.26881 0.51069 0.27949 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 C C C C C C C H H H H H H H H H H H H H H H H 0.047338 -0.391317 -0.421839 -0.391306 -0.714616 -0.719126 -0.714616 0.175603 0.192114 0.197884 0.206126 0.206122 0.197880 0.192112 0.218672 0.213485 0.209826 0.220357 0.212968 0.220354 0.213486 0.218669 0.209825 0.00000 4.87890812e-06 3.76308606e-02 1.13599009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0956 0.0289 0.0999 -48.2225 -47.3793 -47.6439 0.0000 -0.0001 0.0119 -0.4739 0.3693 0.1047 0.0000 -0.0001 0.0119 0.0018 3.8848 1.6266 0.0008 0.9876 -1.9686 0.0007 1.9123 1.5274 0.0003 -864.8049 -438.7935 -168.9477 0.0064 -0.0070 0.0054 -10.7173 -0.0069 -1.6986 -214.4597 -169.5523 -104.5168 -4.2104 -0.0020 0.0013 0 -275.9427356 3.753E-9 4.096E-5 -0.3523419,0.2745321,0.0778099,-0.0000004,-0.0000527,0.0088177 C01 [X(C7H16)] 0.0000049 0.0376309 0.0113599 @ 0.000000963 -0.000080418 0.000089323 0.000057293 -0.000027673 -0.000036371 -0.000000016 0.000070180 -0.000135950 -0.000058111 -0.000027452 -0.000035898 0.000055302 -0.000021797 0.000075120 0.000000113 0.000102552 -0.000014838 -0.000055184 -0.000023249 0.000075214 -0.000000019 0.000022934 0.000008178 0.000001665 0.000069987 0.000024154 -0.000011820 0.000003047 -0.000010034 -0.000040520 -0.000023835 0.000040550 0.000041382 -0.000024155 0.000040815 0.000011603 0.000003324 -0.000009718 -0.000001660 0.000070034 0.000023898 -0.000034441 -0.000039110 -0.000006363 -0.000044414 0.000007751 -0.000030011 -0.000010949 0.000005050 0.000002956 -0.000018339 0.000001579 -0.000019506 -0.000000169 -0.000064695 -0.000028869 0.000018062 0.000001720 -0.000019254 0.000044417 0.000008133 -0.000029884 0.000034021 -0.000039329 -0.000006407 0.000010821 0.000005422 0.000002895 84.0749 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000012048 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6992.inp" -scrdir="/scratch/" chk=000012048-Freq.chk nprocshared=12 mem=21GB #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 000012048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000195 0.000059 0.014504 0.005144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 329.1526636006 102 232 102 29 29 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 23 23 23 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 84.0749 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555321 0.000000 1.557507 2.596008 0.000000 1.555323 2.544784 2.596013 0.000000 2.610723 1.544481 3.136190 3.954409 0.000000 2.621692 3.186478 1.546764 3.186554 3.814735 0.000000 2.610727 3.954402 3.136281 1.544482 5.207475 3.815008 0.000000 1.113861 2.162353 2.156899 2.162353 2.814638 3.536295 2.814571 0.000000 2.172114 1.109415 3.532849 2.693613 2.173503 4.178656 4.129450 2.488631 0.000000 2.190477 1.109132 2.879990 2.796852 2.181817 2.889033 4.272062 3.085856 1.769908 0.000000 2.182949 2.830246 1.107611 3.535736 2.776493 2.175332 4.110934 2.451198 3.828119 3.248922 0.000000 2.182948 3.535736 1.107610 2.830199 4.110909 2.175339 2.776536 2.451240 4.339672 3.889352 1.764894 0.000000 2.190482 2.796924 2.879930 1.109133 4.272081 2.889042 2.181820 3.085859 3.044037 2.590557 3.889334 3.248749 0.000000 2.172114 2.693547 3.532851 1.109414 4.129457 4.178664 2.173498 2.488685 2.367420 3.043823 4.339672 3.828122 1.769909 0.000000 2.938855 2.208376 2.878628 4.372581 1.105225 3.354888 5.510610 3.266856 3.106507 2.534560 2.274411 3.879509 4.574113 4.785418 0.000000 3.561153 2.198227 4.169458 4.735666 1.105748 4.642533 6.101345 3.795836 2.482480 2.546328 3.827250 5.181700 4.939110 4.746645 1.782665 0.000000 2.845469 2.198509 3.438439 4.247544 1.106881 4.457566 5.315367 2.597207 2.566340 3.108381 2.940489 4.219836 4.807062 4.344421 1.785695 1.787048 0.000000 2.908891 2.890259 2.207710 3.591348 3.374874 1.105363 4.548609 3.893913 3.902645 2.323081 2.550621 3.107538 3.165800 4.411074 2.869102 4.003772 4.226234 0.000000 3.568344 4.179804 2.195344 4.179843 4.564134 1.105597 4.564363 4.344231 5.216062 3.907996 2.504211 2.504197 3.907946 5.216056 3.894899 5.394734 5.143517 1.783381 0.000000 2.908877 3.591200 2.207719 2.890334 4.548306 1.105365 3.375259 3.893938 4.411027 3.165615 3.107541 2.550662 2.323011 3.902633 4.268970 5.326718 5.208453 1.785393 1.783378 0.000000 3.561157 4.735656 4.169525 2.198227 6.101350 4.642779 1.105748 3.795795 4.746663 4.939053 5.181718 3.827258 2.546323 2.482481 6.470967 6.913862 6.251257 5.327024 5.394936 4.004123 0.000000 2.938861 4.372622 2.878729 2.208382 5.510614 3.355275 1.105225 3.266750 4.785459 4.574203 3.879533 2.274384 2.534575 3.106508 5.596824 6.470989 5.677778 4.269390 3.895227 2.869667 1.782660 0.000000 2.845477 4.247494 3.438589 2.198510 5.315362 4.457863 1.106881 2.597135 4.344305 4.807009 4.219890 2.940690 3.108384 2.566329 5.677823 6.251219 5.190215 5.208719 5.143806 4.226645 1.787050 1.785692 0.000000 C7H16 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 84.0749 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/rA:23CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.1122745 1.6940395 1.2864837 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= 2775 NPrTT= 13398 LenC2= 2739 LenP2D= 9960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.21D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -275.689959826139 -275.764648195813 -0.074688369674 -275.941552985913 -0.176904790100 -275.941781405894 -0.000228419981 -275.942746455528 -0.000965049635 -275.942754232810 -0.000007777282 -275.942754591806 -0.000000358996 -275.942717503362 0.000037088443 -275.942717653414 -0.000000150051 -275.942717651954 0.000000001459 -275.942717656885 -0.000000004931 -275.942717656935 -0.000000000050 -275.942717656938 -0.000000000003 -275.942717657 13 2.742789379096e+02 -1.296905598885e+03 4.175312797183e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14815177. IVT= 51820 IEndB= 51820 NGot= 2818572288 MDV= 2804720838 LenX= 2804720838 LenY= 2804709993 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= 5253 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14817926. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.94D-15 1.39D-09 XBig12= 6.14D+01 2.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.94D-15 1.39D-09 XBig12= 2.35D+00 3.95D-01. 69 vectors produced by pass 2 Test12= 2.94D-15 1.39D-09 XBig12= 9.62D-03 1.26D-02. 69 vectors produced by pass 3 Test12= 2.94D-15 1.39D-09 XBig12= 3.62D-07 9.86D-05. 19 vectors produced by pass 4 Test12= 2.94D-15 1.39D-09 XBig12= 7.10D-12 3.25D-07. 3 vectors produced by pass 5 Test12= 2.94D-15 1.39D-09 XBig12= 4.83D-16 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.139 0.000 75.399 0.000 0.312 67.964 115.823 0.000 115.372 0.000 -0.191 112.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT402.500S 2017-04-17T02:03:04.000+02:00 -9.88936 -9.88217 -9.88216 -9.88140 -9.87595 -9.87594 -9.87520 -0.73047 -0.66783 -0.66112 -0.60012 -0.55279 -0.52753 -0.47179 -0.41512 -0.40554 -0.37664 -0.35375 -0.35113 -0.34969 -0.33994 -0.31703 -0.30512 -0.30230 -0.29143 -0.28073 -0.26036 -0.25678 -0.25610 0.08153 0.09423 0.09527 0.10763 0.13291 0.13374 0.15166 0.15343 0.15497 0.16226 0.16637 0.16664 0.17735 0.18017 0.18595 0.18772 0.20837 0.22069 0.22912 0.23748 0.24677 0.25823 0.26687 0.26921 0.28569 0.31334 0.31791 0.32901 0.33134 0.34057 0.36484 0.38194 0.40389 0.42669 0.44177 0.44589 0.50230 0.51432 0.52272 0.53021 0.56514 0.58493 0.61183 0.77205 0.86951 0.91357 0.91880 0.96520 0.99786 1.00268 1.04687 1.06629 1.07393 1.07923 1.09934 1.10032 1.12838 1.14891 1.15181 1.17889 1.18891 1.22051 1.28940 1.33815 1.37243 1.44409 22.48092 22.57868 22.60119 22.64844 22.67187 22.67907 22.68751 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 C C C C C C C H H H H H H H H H H H H H H H H 0.047331 -0.391300 -0.421703 -0.391290 -0.714638 -0.719198 -0.714638 0.175602 0.192110 0.197874 0.206099 0.206094 0.197870 0.192108 0.218676 0.213487 0.209829 0.220362 0.212978 0.220359 0.213488 0.218673 0.209828 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.222932 -0.001316 -0.009510 -0.001312 -0.072646 -0.065500 -0.072648 0.00000 -3.85743231e-06 -3.79546669e-02 9.93500228e-03 8.41388556e+01 -1.91151608e-04 7.53994206e+01 8.34777034e-05 3.11576943e-01 6.79644273e+01 -39.2493 -39.1650 -13.4151 -0.0007 -0.0005 -0.0004 42.1590 88.9106 120.7270 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 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