Gaussian 09 GINC-KIMIK2023 CBGUSER 000079786 EM64L-G09RevD.01 12-Jun-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 168.14979999999997 0 1 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16834.inp" -scrdir="/scratch/" chk=000079786.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 000079786 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 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 3 5 6 4 7 8 9 15 16 10 11 7 17 8 18 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.4914 1.3949 1.3949 1.4469 1.3948 1.395 1.5265 1.0972 1.0973 1.3949 1.3948 1.3949 1.0868 1.3948 1.0868 1.0876 1.0875 1.0953 1.0946 1.0952 1.3949 1.0875 1.3948 1.0875 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 7 1 1 1 9 9 15 2 2 10 1 1 7 1 1 8 2 2 5 2 2 6 3 3 3 21 21 22 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 16 15 16 16 10 11 11 7 17 17 8 18 18 5 19 19 6 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 120.0029 119.9956 120.0016 119.9975 120.004 119.9985 112.3607 109.9546 109.9564 109.3616 109.3632 105.6196 120.0059 119.9962 119.9979 119.999 120.7072 119.2937 119.9994 120.7054 119.2951 120.0015 120.9412 119.0573 120.0001 120.9417 119.0582 111.189 110.1871 111.1984 108.1187 107.9127 108.1162 120.0044 120.9488 119.0468 120.0062 120.9497 119.0441 119.9922 120.0156 119.9922 119.9936 120.0164 119.99 120.0057 119.998 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 7 7 8 8 4 4 8 8 4 4 7 7 1 1 1 15 15 15 16 16 16 2 2 11 11 2 2 10 10 1 1 17 17 1 1 18 18 4 4 24 24 4 4 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 15 16 9 15 16 7 17 7 17 8 18 8 18 10 11 10 11 5 19 5 19 6 20 6 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 2 19 2 19 2 20 2 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -89.9985 32.0569 147.9429 89.999 -147.9456 -32.0596 -179.988 0.1133 0.0145 -179.8842 179.9978 -0.1142 -0.0047 179.8834 -89.9942 90.0057 90.0423 -89.9578 -179.9588 -0.006 0.0047 179.9575 179.9685 -0.0036 0.005 -179.9671 -60.1409 179.9983 60.1345 177.4677 57.6069 -62.2569 62.254 -57.6068 -177.4706 179.9951 -0.005 -0.0047 179.9952 -179.9904 -0.0032 0.0095 179.9967 -0.0145 -179.9682 179.8856 -0.068 -0.005 179.9676 -179.8947 0.078 0.0 -179.9979 -179.9999 0.0022 -0.0095 179.9947 -179.9969 0.0072 0.0 -179.9912 179.9979 0.0067 0.0047 179.996 -179.9994 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5790 LenP2D= 19756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.88D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00879 0.01464 0.01612 0.01940 0.01947 0.01998 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02166 0.04219 0.05314 0.05556 0.05598 0.09330 0.12852 0.13868 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16032 0.16266 0.21245 0.22000 0.22000 0.22042 0.23022 0.23483 0.24621 0.24983 0.25000 0.25008 0.29396 0.33719 0.33988 0.34041 0.34211 0.34286 0.34368 0.35096 0.35105 0.35107 0.35131 0.35187 0.35262 0.35268 0.35273 0.35613 0.39051 0.42115 0.42187 0.42380 0.42752 0.46266 0.46472 0.46479 0.46482 0.46489 0.46490 0.46804 0.50567 RFO step: Lambda=-2.79655507D-07. 1 2 0.00122149 0.00000077 0.00000049 0.00000020 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 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 2.87760 2.68027 2.68028 2.83926 2.68136 2.68137 2.93322 2.09212 2.09212 2.68279 2.68282 2.66924 2.07397 2.66923 2.07397 2.07142 2.07142 2.08861 2.08957 2.08861 2.67150 2.07124 2.67150 2.07130 2.67240 2.07127 2.67236 2.07125 2.07102 2.11240 2.11238 2.05788 2.10950 2.10950 2.06417 1.96145 1.91680 1.91680 1.90131 1.90130 1.86349 2.10605 2.10558 2.07156 2.11463 2.08312 2.08543 2.11463 2.08310 2.08545 2.10753 2.08149 2.09416 2.10753 2.08148 2.09417 1.93560 1.93614 1.93560 1.88811 1.87825 1.88812 2.10640 2.08082 2.09596 2.10621 2.08092 2.09605 2.09762 2.09037 2.09520 2.09781 2.09037 2.09501 2.08677 2.09822 2.09819 -1.55309 0.56637 2.61066 1.55282 -2.61091 -0.56662 3.10487 -0.04112 -0.00212 3.13507 -3.10487 0.04113 0.00212 -3.13507 -1.56709 1.57449 1.56920 -1.57240 3.13800 0.00053 0.00157 -3.13590 -3.13800 -0.00056 -0.00157 3.13587 -1.04299 3.14155 1.04290 3.11191 1.01327 -1.08539 1.08529 -1.01336 -3.11201 3.14158 -0.00002 0.00000 3.14158 -3.14158 -0.00001 0.00001 3.14158 0.00029 3.13773 -3.13690 0.00055 -0.00029 -3.13770 3.13690 -0.00052 0.00000 3.14158 -3.14158 0.00000 -0.00001 3.14157 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00007 0.00007 0.00021 -0.00005 -0.00005 0.00009 0.00007 0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00005 -0.00003 0.00005 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00012 0.00006 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00009 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00016 -0.00010 -0.00010 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 -0.00004 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00008 0.00009 -0.00018 0.00003 0.00003 -0.00006 -0.00030 0.00020 0.00020 -0.00014 -0.00013 0.00019 -0.00002 0.00001 0.00001 0.00011 -0.00025 0.00013 0.00011 -0.00024 0.00013 0.00000 -0.00025 0.00025 0.00000 -0.00025 0.00025 -0.00016 0.00005 -0.00016 0.00012 0.00003 0.00012 -0.00003 -0.00023 0.00026 -0.00003 -0.00023 0.00026 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00009 -0.00015 0.00032 -0.00009 -0.00033 0.00014 -0.00042 -0.00053 -0.00025 -0.00036 0.00042 0.00053 0.00025 0.00036 0.00008 0.00008 0.00002 0.00002 0.00025 0.00009 0.00031 0.00015 -0.00024 -0.00009 -0.00031 -0.00015 0.00008 0.00000 -0.00009 0.00012 0.00004 -0.00004 0.00004 -0.00004 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00013 0.00008 0.00024 0.00003 -0.00013 -0.00009 -0.00024 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 -0.00024 0.00011 0.00011 -0.00014 0.00020 0.00020 0.00070 -0.00008 -0.00008 0.00021 0.00017 0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00007 -0.00010 -0.00007 0.00007 -0.00004 0.00007 -0.00003 0.00009 0.00001 0.00009 0.00001 -0.00002 -0.00014 -0.00014 0.00028 -0.00004 -0.00004 0.00008 -0.00046 0.00028 0.00028 0.00001 0.00001 -0.00009 0.00002 -0.00007 0.00005 -0.00016 0.00001 0.00015 -0.00016 0.00001 0.00015 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00005 -0.00008 0.00001 0.00010 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00009 0.00017 -0.00009 -0.00007 0.00015 -0.00007 0.00016 -0.00008 -0.00008 0.00007 -0.00004 0.00019 -0.00010 -0.00021 0.00001 -0.00030 -0.00032 -0.00013 -0.00014 0.00030 0.00033 0.00012 0.00016 0.00028 0.00027 0.00070 0.00070 0.00019 0.00044 -0.00022 0.00003 -0.00020 -0.00045 0.00021 -0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00005 0.00003 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00018 -0.00007 0.00020 -0.00005 -0.00017 0.00008 -0.00021 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00015 0.00012 0.00011 -0.00013 0.00019 0.00018 0.00085 -0.00018 -0.00018 0.00021 0.00017 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00006 -0.00013 -0.00014 -0.00013 0.00006 -0.00008 0.00006 -0.00007 0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00006 -0.00005 0.00010 -0.00001 -0.00001 0.00002 -0.00076 0.00047 0.00048 -0.00013 -0.00013 0.00011 0.00000 -0.00005 0.00005 -0.00005 -0.00024 0.00028 -0.00005 -0.00023 0.00028 -0.00001 -0.00025 0.00027 -0.00001 -0.00025 0.00026 -0.00023 0.00010 -0.00024 0.00013 0.00013 0.00013 -0.00005 -0.00020 0.00025 -0.00006 -0.00020 0.00026 -0.00005 0.00019 -0.00014 -0.00004 0.00016 -0.00012 0.00014 -0.00007 -0.00007 0.00016 -0.00019 0.00050 -0.00019 -0.00054 0.00015 -0.00072 -0.00085 -0.00037 -0.00051 0.00072 0.00087 0.00037 0.00052 0.00036 0.00035 0.00072 0.00071 0.00044 0.00053 0.00009 0.00018 -0.00044 -0.00054 -0.00009 -0.00019 0.00006 -0.00001 -0.00008 0.00005 -0.00002 -0.00009 0.00007 0.00000 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00006 0.00029 0.00019 -0.00014 -0.00004 -0.00029 -0.00019 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.87745 2.68038 2.68039 2.83913 2.68155 2.68156 2.93407 2.09194 2.09194 2.68301 2.68299 2.66924 2.07397 2.66924 2.07397 2.07136 2.07136 2.08848 2.08942 2.08848 2.67156 2.07116 2.67156 2.07122 2.67243 2.07127 2.67240 2.07125 2.07097 2.11234 2.11232 2.05798 2.10949 2.10949 2.06419 1.96068 1.91728 1.91728 1.90118 1.90117 1.86359 2.10605 2.10552 2.07161 2.11458 2.08288 2.08572 2.11458 2.08287 2.08572 2.10752 2.08123 2.09443 2.10751 2.08123 2.09443 1.93536 1.93624 1.93536 1.88824 1.87838 1.88825 2.10635 2.08062 2.09622 2.10616 2.08072 2.09631 2.09757 2.09056 2.09506 2.09777 2.09053 2.09488 2.08691 2.09815 2.09812 -1.55293 0.56618 2.61116 1.55262 -2.61145 -0.56647 3.10415 -0.04198 -0.00249 3.13457 -3.10416 0.04199 0.00249 -3.13455 -1.56674 1.57484 1.56992 -1.57168 3.13844 0.00106 0.00166 -3.13573 -3.13845 -0.00110 -0.00166 3.13568 -1.04293 3.14154 1.04282 3.11196 1.01325 -1.08548 1.08536 -1.01336 -3.11209 3.14158 -0.00003 0.00000 3.14158 -3.14158 -0.00001 0.00000 3.14157 0.00044 3.13779 -3.13661 0.00074 -0.00043 -3.13774 3.13660 -0.00071 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14157 -3.14157 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000031 0.005446 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.308761e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 3 5 6 4 7 8 9 15 16 10 11 7 17 8 18 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.5228 1.4183 1.4183 1.5025 1.4189 1.4189 1.5522 1.1071 1.1071 1.4197 1.4197 1.4125 1.0975 1.4125 1.0975 1.0961 1.0961 1.1052 1.1058 1.1052 1.4137 1.0961 1.4137 1.0961 1.4142 1.0961 1.4142 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 4 4 7 1 1 1 9 9 15 2 2 10 1 1 7 1 1 8 2 2 5 2 2 6 3 3 3 21 21 22 4 4 12 4 4 13 10 10 14 11 11 14 12 12 13 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 16 15 16 16 10 11 11 7 17 17 8 18 18 5 19 19 6 20 20 21 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 121.0316 121.0302 117.9079 120.8655 120.8654 118.2685 112.3826 109.8248 109.8247 108.9371 108.9362 106.7699 120.6677 120.6407 118.6916 121.1592 119.3538 119.4866 121.1593 119.3529 119.4873 120.7526 119.2603 119.9866 120.7523 119.2602 119.9871 110.9015 110.9327 110.9017 108.1808 107.6158 108.181 120.6881 119.222 120.0899 120.6772 119.2282 120.0946 120.1845 119.7693 120.0461 120.1954 119.7695 120.035 119.5631 120.2194 120.2175 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 7 7 8 8 4 4 8 8 4 4 7 7 1 1 1 15 15 15 16 16 16 2 2 11 11 2 2 10 10 1 1 17 17 1 1 18 18 4 4 24 24 4 4 25 25 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 15 16 9 15 16 7 17 7 17 8 18 8 18 10 11 10 11 5 19 5 19 6 20 6 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 2 19 2 19 2 20 2 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -88.9856 32.4505 149.5796 88.9698 -149.5941 -32.4651 177.896 -2.3562 -0.1214 179.6264 -177.8961 2.3563 0.1213 -179.6262 -89.7879 90.2117 89.9088 -90.0917 179.7944 0.0304 0.09 -179.674 -179.7944 -0.0322 -0.09 179.6721 -59.7586 179.9978 59.7539 178.2994 58.0559 -62.188 62.1825 -58.061 -178.305 179.9996 -0.0011 0.0 179.9993 -179.9993 -0.0005 0.0003 179.9991 0.0165 179.7787 -179.731 0.0312 -0.0163 -179.7768 179.7309 -0.0296 -0.0001 179.9995 -179.9995 0.0001 -0.0005 179.9989 -179.9993 0.0001 0.0 -179.9998 -179.9996 0.0006 0.0003 -179.9999 -179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789753 0.000000 1.491429 4.281181 0.000000 4.236631 1.446879 5.728060 0.000000 1.394866 2.415970 2.500107 3.739633 0.000000 1.394871 2.416061 2.500020 3.739752 2.416002 0.000000 2.416011 1.394785 3.781908 2.461060 1.394917 2.789773 0.000000 2.415945 1.394996 3.781772 2.461322 2.789739 1.394830 2.416003 0.000000 2.507391 5.062810 1.526546 6.464748 3.335152 3.335065 4.560313 4.560109 0.000000 5.080238 2.461243 6.538560 1.394877 4.568356 4.568691 3.315668 3.316284 7.480350 0.000000 5.079322 2.461043 6.537548 1.394783 4.567738 4.567647 3.315556 3.315434 7.008535 2.415892 0.000000 6.443568 3.739754 7.913547 2.416049 5.885111 5.885450 4.568025 4.568600 8.800307 1.394874 2.789755 0.000000 6.442758 3.739536 7.912623 2.415914 5.884526 5.884575 4.567833 4.567926 8.402813 2.789702 1.394787 2.416098 0.000000 7.026287 4.236534 8.517715 2.789655 6.443017 6.443231 5.079543 5.079902 9.207062 2.415859 2.415915 1.394829 1.394961 0.000000 2.131923 4.768479 1.097188 6.189087 2.642339 3.347378 4.009835 4.505699 2.155163 6.888175 7.076644 8.268225 8.425799 8.951866 0.000000 2.132029 4.768536 1.097299 6.189148 3.347537 2.642285 4.505851 4.009728 2.155265 6.888324 7.076621 8.268383 8.425833 8.951971 1.748202 0.000000 2.162157 3.396006 2.719169 4.606446 1.086773 3.405572 2.147171 3.876452 3.412293 5.371260 5.369906 6.640644 6.639433 7.191172 2.464188 3.689201 0.000000 2.162160 3.396155 2.719000 4.606656 3.405579 1.086794 3.876507 2.147126 3.412109 5.371809 5.369802 6.641222 6.639548 7.191555 3.688959 2.463999 4.311604 0.000000 3.395187 2.165222 4.644225 2.696449 2.145298 3.877257 1.087590 3.407901 5.354857 3.386834 3.386761 4.457561 4.457381 4.905904 4.698840 5.443069 2.454887 4.964025 0.000000 3.395039 2.165332 4.643989 2.696755 3.877121 2.145146 3.407775 1.087488 5.354558 3.387753 3.386502 4.458486 4.457508 4.906485 5.442805 4.698616 4.963868 2.454800 4.317304 0.000000 2.782457 5.030299 2.176868 6.367044 3.777851 3.161017 4.801441 4.332695 1.095311 7.457069 6.787306 8.729575 8.164745 9.040568 3.074634 2.521357 4.099927 3.028342 5.681333 4.962539 0.000000 3.449754 6.111341 2.163698 7.528251 4.273494 4.273404 5.566630 5.566431 1.094553 8.500828 8.100969 9.838965 9.495505 10.283684 2.476160 2.476237 4.197652 4.197452 6.326218 6.325918 1.772970 0.000000 2.782515 5.030377 2.176922 6.367111 3.161242 3.777801 4.333075 4.801292 1.095228 7.457054 6.787453 8.729545 8.164827 9.040582 2.521390 3.074753 3.028706 4.099750 4.963027 5.681067 1.771201 1.772874 0.000000 4.907210 2.696787 6.281009 2.165276 4.458381 4.458834 3.387066 3.387858 7.397714 1.087459 3.407696 2.145039 3.877054 3.394866 6.535195 6.535396 5.224927 5.225658 3.536552 3.537718 7.468618 8.354737 7.468561 0.000000 4.905575 2.696521 6.279183 2.165215 4.457271 4.457016 3.386880 3.386476 6.520030 3.407732 1.087476 3.877123 2.144946 3.394932 6.885679 6.885594 5.222438 5.222078 3.536395 3.535706 6.223546 7.611810 6.223760 4.317217 0.000000 7.200746 4.613336 8.635811 3.400326 6.648792 6.649232 5.377861 5.378567 9.627278 2.154249 3.875803 1.086048 3.400222 2.153959 8.927146 8.927356 7.365532 7.366283 5.229749 5.230906 9.599466 10.637464 9.599388 2.466163 4.963161 0.000000 7.199541 4.613094 8.634393 3.400210 6.647955 6.647929 5.377650 5.377617 8.973549 3.875770 2.154196 3.400205 1.086068 2.154071 9.185527 9.185529 7.363678 7.363672 5.229553 5.229480 8.670654 10.067138 8.670765 4.963111 2.466063 4.296982 0.000000 8.112432 5.322679 9.603860 3.875800 7.512630 7.512908 6.139930 6.140357 10.281657 3.400154 3.400177 2.154101 2.154202 1.086145 10.031563 10.031704 8.233750 8.234243 5.900580 5.901302 10.098504 11.361015 10.098480 4.289166 4.289182 2.480764 2.480842 0.000000 2.4605397 0.3036066 0.2997278 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0.75922 0.79039 0.83281 0.86125 0.89061 0.91887 0.92441 0.95261 0.96619 0.97497 0.99987 1.01293 1.04485 1.05395 1.05947 1.08932 1.09991 1.11491 1.13109 1.13548 1.16833 1.19044 1.19790 1.21771 1.26381 1.32641 1.37283 1.37931 1.49950 1.52088 22.28915 22.43097 22.53536 22.56281 22.57824 22.58805 22.62484 22.65553 22.68828 22.69054 22.71973 22.73101 22.81135 22.82467 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 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1.096070 3.438980 2.180240 9.167104 9.167482 7.517154 7.518486 5.333941 5.335791 9.780745 10.869760 9.780339 2.507422 5.015052 0.000000 7.385119 4.714551 8.840153 3.451634 6.799387 6.798582 5.509100 5.508110 9.153346 3.918738 2.176827 3.438897 1.096059 2.180096 9.399900 9.399515 7.526335 7.525050 5.340552 5.338740 8.826949 10.256072 8.827281 5.014785 2.507514 4.347369 0.000000 8.319586 5.447680 9.841787 3.945208 7.684791 7.684797 6.294570 6.294584 10.497434 3.445081 3.445151 2.181985 2.181950 1.095934 10.283064 10.283055 8.414653 8.414678 6.032811 6.032830 10.288749 11.593546 10.288691 4.350786 4.350856 2.514569 2.514331 0.000000 2.3976041 0.2890506 0.2850749 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6328 NPrTT= 32214 LenC2= 5773 LenP2D= 19530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.879551394315 -540.979228924086 -0.099677529771 -541.128399626553 -0.149170702467 -541.126512517173 0.001887109380 -541.130910650777 -0.004398133604 -541.131296814885 -0.000386164108 -541.131307675272 -0.000010860387 -541.131310558990 -0.000002883718 -541.131315610322 -0.000005051332 -541.131315982471 -0.000000372148 -541.131315946963 0.000000035507 -541.131316032108 -0.000000085144 -541.131316033644 -0.000000001536 -541.131316033802 -0.000000000158 -541.131316033838 -0.000000000035 -541.131316033837 0.000000000000 -541.131316034 16 5.390967839384e+02 -2.823410713781e+03 9.594110223855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98898845e-01 -1.04447612e-02 -1.35021159e-04 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 6 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 0.013409424 0.004825531 -0.000001596 0.006099220 0.000263973 0.000131193 0.008985950 0.006213631 0.000037993 -0.006815803 -0.000063322 0.000022117 -0.002898089 -0.000968636 -0.007937564 -0.002862788 -0.001009768 0.007951533 0.003448918 -0.000510619 -0.012344966 0.003338038 -0.000529635 0.012158690 0.005007226 -0.003478493 0.000048812 -0.004167489 0.012426910 0.000011582 -0.002396454 -0.012968464 -0.000027620 -0.006603628 0.008914870 0.000009622 -0.005508223 -0.009569038 0.000002287 -0.013933249 -0.001009220 -0.000013963 0.002384180 0.002454510 -0.005842005 0.002359725 0.002397007 0.005792727 0.005120706 0.000910050 -0.004849007 0.005113896 0.000897289 0.004839242 -0.005558713 -0.000189959 -0.003256057 -0.005598820 -0.000208147 0.003314087 -0.001793891 -0.003734818 0.004849526 0.007697622 -0.001125470 0.000002018 -0.001818388 -0.003741167 -0.004904194 0.005160844 0.003639235 0.000002555 0.005610225 -0.002967933 0.000001124 -0.003839279 0.005685567 0.000006808 -0.003070753 -0.006104784 -0.000008390 -0.006870405 -0.000449099 0.000003447 0.013933249 0.005274921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.141562420396 -541.141588542500 -0.000026122105 -541.141596561004 -0.000008018504 -541.141594310383 0.000002250622 -541.141597586090 -0.000003275707 -541.141597599497 -0.000000013407 -541.141597641192 -0.000000041695 -541.141597649221 -0.000000008029 -541.141597649408 -0.000000000186 -541.141597649416 -0.000000000009 -541.141597649437 -0.000000000021 -541.141597649 11 5.381331805104e+02 -2.792738170212e+03 9.446376449611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -9.913635 -9.910729 -9.909781 -9.905010 -9.904911 -9.904480 -9.903135 -9.903103 -9.901623 -9.901604 -9.900231 -9.900214 -9.898287 -9.884776 -0.784543 -0.767093 -0.716638 -0.680177 -0.671241 -0.669543 -0.639025 -0.571743 -0.543853 -0.541945 -0.535945 -0.508680 -0.468684 -0.435445 -0.417195 -0.408576 -0.400034 -0.391841 -0.375909 -0.372328 -0.370028 -0.365964 -0.352318 -0.332572 -0.320920 -0.309093 -0.304662 -0.304089 -0.295267 -0.287052 -0.282636 -0.225667 -0.220421 -0.219942 -0.210764 -0.043288 -0.035178 -0.031870 -0.025998 0.089019 0.092886 0.098089 0.098346 0.109732 0.110719 0.131679 0.139620 0.142831 0.148942 0.150760 0.156590 0.157095 0.164658 0.165218 0.179445 0.181521 0.201611 0.209836 0.211672 0.214980 0.217159 0.219098 0.253490 0.259622 0.270264 0.275246 0.278116 0.281569 0.291487 0.306117 0.312093 0.313774 0.319937 0.330585 0.347852 0.348002 0.359648 0.367074 0.369177 0.371341 0.379076 0.385402 0.396617 0.403707 0.405053 0.412475 0.413822 0.421138 0.425752 0.440813 0.447109 0.454285 0.472107 0.473072 0.498649 0.503777 0.518950 0.526223 0.552880 0.577986 0.580155 0.611165 0.618467 0.626777 0.635246 0.661452 0.669549 0.676827 0.682688 0.741354 0.745342 0.781552 0.822532 0.851181 0.886952 0.913883 0.918948 0.943243 0.964166 0.969435 0.983068 1.009397 1.034935 1.049918 1.056484 1.080941 1.087623 1.105531 1.117060 1.119349 1.158614 1.180658 1.181885 1.207166 1.247156 1.312376 1.354829 1.361919 1.482741 1.507700 22.284220 22.423800 22.531145 22.553788 22.572669 22.579518 22.614098 22.645923 22.668273 22.670667 22.683835 22.708279 22.779763 22.796141 15.954464 15.954381 15.955946 15.956335 15.955537 15.956440 15.954829 15.955248 15.953970 15.955518 15.954254 15.955554 15.957660 15.957850 1.479997 1.484029 1.487887 1.512717 1.607235 1.600679 1.610673 1.462409 1.418801 1.451161 1.497671 1.357985 1.001665 1.161293 1.154904 1.322175 1.341936 1.276200 1.149892 1.133601 1.186255 1.169648 1.239410 1.171332 1.005413 1.166439 1.344369 1.149229 1.273384 1.248958 1.494103 1.112846 1.146255 1.205972 1.262085 1.296177 1.450544 1.496426 1.451311 1.193705 1.302224 1.241829 1.673934 0.970903 1.153539 1.099180 1.035391 1.119128 1.021583 1.300146 1.159797 1.287731 1.307410 1.175688 1.103982 1.059819 1.268005 1.412774 0.759767 0.860298 1.239127 1.161911 1.230496 1.094747 1.281405 1.182122 1.315462 1.484851 1.256409 1.164240 1.497839 1.345755 1.231604 1.984915 1.311572 1.601786 2.058482 1.290113 1.785045 2.163876 1.800712 1.835398 1.457931 1.854598 1.829284 1.710409 2.135561 1.664447 1.884006 2.072455 2.222222 2.491082 2.324821 1.631419 1.758646 1.562868 1.680516 1.890617 2.141349 2.414508 2.017033 2.015011 3.195691 2.070683 2.632060 2.309928 1.976740 3.062564 1.736395 2.707679 2.425891 2.455849 2.361065 2.682444 2.866231 2.946692 2.976525 3.038309 3.021853 2.987677 3.157726 2.982512 3.063366 3.085075 2.969675 2.452683 2.642263 2.662637 2.548871 2.708810 2.532436 2.697674 2.509296 2.880761 2.710292 2.658909 2.692470 2.718579 2.982567 2.887043 57.409550 57.406794 57.412372 57.406623 57.407514 57.408807 57.401471 57.396154 57.386889 57.392727 57.390885 57.396336 57.379486 57.384837 5.381331805104D+02 PT632.200S 2017-06-12T05:03:03.000+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 C 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 0.520170 0.291613 -0.548623 0.289205 -0.417913 -0.417830 -0.395683 -0.395723 -0.683010 -0.403088 -0.403117 -0.226194 -0.226300 -0.247760 0.211618 0.211583 0.239703 0.239694 0.249136 0.249178 0.224231 0.218558 0.224272 0.250901 0.250867 0.231178 0.231107 0.232225 0.00000 -9.90448 -9.90314 -9.90310 -9.90162 -9.90160 -9.90023 -9.90021 -9.89829 -9.88478 -0.78454 -0.76709 -0.71664 -0.68018 -0.67124 -0.66954 -0.63902 -0.57174 -0.54385 -0.54195 -0.53594 -0.50868 -0.46868 -0.43544 -0.41719 -0.40858 -0.40003 -0.39184 -0.37591 -0.37233 -0.37003 -0.36596 -0.35232 -0.33257 -0.32092 -0.30909 -0.30466 -0.30409 -0.29527 -0.28705 -0.28264 -0.22567 -0.22042 -0.21994 -0.21076 -0.04329 -0.03518 -0.03187 -0.02600 0.08902 0.09289 0.09809 0.09835 0.10973 0.11072 0.13168 0.13962 0.14283 0.14894 0.15076 0.15659 0.15710 0.16466 0.16522 0.17944 0.18152 0.20161 0.20984 0.21167 0.21498 0.21716 0.21910 0.25349 0.25962 0.27026 0.27525 0.27812 0.28157 0.29149 0.30612 0.31209 0.31377 0.31994 0.33059 0.34785 0.34800 0.35965 0.36707 0.36918 0.37134 0.37908 0.38540 0.39662 0.40371 0.40505 0.41247 0.41382 0.42114 0.42575 0.44081 0.44711 0.45429 0.47211 0.47307 0.49865 0.50378 0.51895 0.52622 0.55288 0.57799 0.58015 0.61116 0.61847 0.62678 0.63525 0.66145 0.66955 0.67683 0.68269 0.74135 0.74534 0.78155 0.82253 0.85118 0.88695 0.91388 0.91895 0.94324 0.96417 0.96943 0.98307 1.00940 1.03494 1.04992 1.05648 1.08094 1.08762 1.10553 1.11706 1.11935 1.15861 1.18066 1.18189 1.20717 1.24716 1.31238 1.35483 1.36192 1.48274 1.50770 22.28422 22.42380 22.53114 22.55379 22.57267 22.57952 22.61410 22.64592 22.66827 22.67067 22.68383 22.70828 22.77976 22.79614 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 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 -9.91364 -9.91073 -9.90978 -9.90501 -9.90491 -9.90448 -9.90314 -9.90310 -9.90162 -9.90160 -9.90023 -9.90021 -9.89829 -9.88478 -0.78454 -0.76709 -0.71664 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-0.00001 -0.06361 0.01063 -0.02550 0.00776 -0.08500 0.00001 -0.02695 -0.02578 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17443 0.81400 0.75792 0.39884 0.90411 0.75195 0.91404 -0.16078 0.19653 -0.23959 1.17436 0.81391 0.75123 0.46224 0.90179 0.77757 0.91725 -0.12890 0.23021 -0.16481 1.17426 0.81423 0.72205 0.68186 0.86219 0.87664 0.93328 0.11158 0.12502 0.23251 1.17438 0.81388 0.75297 0.45917 0.90543 0.91779 0.76772 -0.12909 -0.16080 0.23135 1.17439 0.81404 0.75112 0.54987 0.91963 0.76438 0.92677 0.09699 0.25802 0.14280 1.17439 0.81404 0.75112 0.54987 0.91963 0.76436 0.92679 0.09698 0.25798 0.14283 1.17441 0.81400 0.75241 0.54981 0.92004 0.75806 0.92805 0.07350 0.25019 0.15865 1.17441 0.81400 0.75241 0.54981 0.92004 0.75807 0.92805 0.07349 0.25022 0.15862 1.17428 0.81438 0.72743 0.67710 0.90846 0.86326 0.92324 0.20608 0.13757 0.24011 1.17441 0.81402 0.75345 0.54894 0.91690 0.93034 0.75735 0.05129 0.18896 0.24974 1.17441 0.81402 0.75344 0.54848 0.92132 0.92586 0.75739 0.07569 0.16513 0.24992 1.17442 0.81416 0.75599 0.51744 0.91976 0.92979 0.75214 0.03023 0.07721 0.24802 1.17442 0.81416 0.75599 0.51750 0.91667 0.93287 0.75218 0.00441 0.10292 0.24801 1.17442 0.81418 0.75500 0.53420 0.93714 0.90941 0.75537 0.14031 -0.02709 0.24824 0.51367 0.27777 0.51367 0.27777 0.51619 0.25361 0.51618 0.25361 0.51530 0.24245 0.51530 0.24245 0.51066 0.26704 0.51130 0.27290 0.51066 0.26703 0.51509 0.24072 0.51510 0.24079 0.51608 0.25838 0.51609 0.25846 0.51601 0.25631 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 C 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 0.488545 0.265168 -0.533618 0.267204 -0.398014 -0.397991 -0.379119 -0.379117 -0.671904 -0.385400 -0.385657 -0.219164 -0.219138 -0.241185 0.208559 0.208560 0.230204 0.230202 0.242254 0.242254 0.222299 0.215796 0.222303 0.244190 0.244107 0.225537 0.225451 0.227674 0.00000 2.07781388e-01 -2.43820134e-02 -4.33438178e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5281 -0.0620 -0.0001 0.5318 -71.3530 -81.4293 -81.8115 0.4666 0.0014 -0.0085 6.8449 -3.2314 -3.6136 0.4666 0.0014 -0.0085 -34.6502 -0.1623 0.0112 -27.8631 4.1193 0.0036 12.6597 2.6025 -0.0073 -0.0403 -4289.6250 -407.7306 -334.6418 36.5757 0.0887 17.4364 0.1335 0.0495 -0.0180 -818.3309 -871.1511 -146.1346 0.0328 0.0048 7.1606 0 -541.1415976 4.168E-9 6.203E-5 5.0890239,-2.4024363,-2.6865876,0.346911,0.0010323,-0.0062844 C01 [X(C14H14)] 0.2077814 -0.024382 -0.0000433 @ 0.000050055 -0.000060994 0.000001985 -0.000144164 0.000018642 0.000002290 -0.000146218 0.000326277 -0.000000091 0.000137306 -0.000015691 -0.000000127 0.000015625 -0.000002830 -0.000074751 0.000019174 -0.000004139 0.000072490 0.000012543 -0.000009603 -0.000074981 0.000009697 -0.000022294 0.000072913 0.000102776 -0.000262427 -0.000000654 -0.000003537 0.000097023 -0.000006225 0.000021004 -0.000088571 0.000005848 -0.000034933 0.000040033 -0.000000147 -0.000028772 -0.000046926 0.000000569 -0.000014891 -0.000003108 -0.000000265 0.000022644 -0.000031600 0.000050891 0.000022613 -0.000031138 -0.000050914 0.000020953 0.000016137 0.000021630 0.000020338 0.000016447 -0.000021217 -0.000011471 0.000003428 0.000029936 -0.000010746 0.000003965 -0.000029682 0.000004923 0.000038890 -0.000026386 -0.000041765 -0.000006072 -0.000000064 0.000004760 0.000039146 0.000026758 -0.000000151 -0.000034169 0.000000239 0.000000180 0.000030409 -0.000000223 -0.000022188 -0.000018846 0.000000284 -0.000018653 0.000010341 -0.000000121 0.000012896 -0.000002330 0.000000017 168.14979999999997 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000079786 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12791.inp" -scrdir="/scratch/" chk=000079786-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079786 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 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000321 0.000061 0.004381 0.001412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.985896e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.8257446266 168 392 168 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871914 0.000000 1.522761 4.394186 0.000000 4.374381 1.502472 5.896623 0.000000 1.418336 2.461324 2.560715 3.840235 0.000000 1.418343 2.461322 2.560704 3.840232 2.430334 0.000000 2.465769 1.418915 3.863323 2.541291 1.412499 2.813401 0.000000 2.465773 1.418920 3.863314 2.541293 2.813406 1.412495 2.435918 0.000000 2.555033 5.162673 1.552194 6.615699 3.401355 3.401200 4.634499 4.634384 0.000000 5.240709 2.539453 6.738690 1.419673 4.692229 4.692894 3.419469 3.420389 7.664770 0.000000 5.244198 2.539125 6.725599 1.419688 4.696397 4.695732 3.422320 3.421411 7.175041 2.442589 0.000000 6.624215 3.839795 8.131967 2.462235 6.030259 6.030779 4.695329 4.696004 9.001357 1.413697 2.822914 0.000000 6.626930 3.839496 8.121078 2.462114 6.033451 6.032938 4.697338 4.696684 8.587907 2.822690 1.413697 2.443993 0.000000 7.223653 4.351746 8.745861 2.849274 6.604920 6.604924 5.223655 5.223666 9.413847 2.451280 2.451400 1.414171 1.414155 0.000000 2.165174 4.891976 1.107104 6.369213 2.709104 3.414502 4.100091 4.597851 2.179532 7.104260 7.273116 8.502569 8.644197 9.193150 0.000000 2.165172 4.891964 1.107103 6.369200 3.414459 2.709143 4.597815 4.100108 2.179520 7.104531 7.272828 8.502794 8.643955 9.193140 1.777257 0.000000 2.177679 3.449988 2.763741 4.713875 1.097495 3.427730 2.173876 3.910858 3.474812 5.500537 5.507554 6.792316 6.797955 7.361195 2.508620 3.742243 0.000000 2.177676 3.449995 2.763703 4.713883 3.427724 1.097497 3.910855 2.173882 3.474527 5.501561 5.506555 6.793154 6.797156 7.361217 3.742291 2.508684 4.338835 0.000000 3.455139 2.176073 4.737686 2.745809 2.178159 3.909533 1.096147 3.430139 5.441400 3.460279 3.466022 4.558852 4.563143 5.025586 4.802627 5.547332 2.500567 5.006987 0.000000 3.455145 2.176077 4.737676 2.745809 3.909538 2.178159 3.430138 1.096148 5.441237 3.461882 3.464431 4.560077 4.561948 5.025602 5.547380 4.802660 5.006990 2.500582 4.336891 0.000000 2.822538 5.108023 2.203399 6.493448 3.829855 3.214134 4.857816 4.387627 1.105246 7.615563 6.929949 8.904680 8.325524 9.221854 3.104975 2.543652 4.154369 3.084749 5.748859 5.030902 0.000000 3.513371 6.230562 2.204175 7.697849 4.359170 4.359068 5.659983 5.659902 1.105750 8.709064 8.280244 10.062301 9.693283 10.507667 2.517715 2.517734 4.278863 4.278658 6.432191 6.432074 1.790782 0.000000 2.822503 5.107974 2.203400 6.493397 3.214329 3.829622 4.387754 4.857616 1.105244 7.615257 6.930177 8.904407 8.325702 9.221798 2.543703 3.104968 3.085169 4.154005 5.031111 5.748594 1.783958 1.790783 0.000000 5.035774 2.741745 6.458480 2.176257 4.551348 4.552559 3.457180 3.458781 7.562947 1.096051 3.434942 2.180267 3.918740 3.444387 6.732897 6.733411 5.323771 5.325629 3.581295 3.584025 7.607730 8.549136 7.607231 0.000000 5.042331 2.741321 6.434301 2.176363 4.559079 4.557869 3.462287 3.460696 6.655114 3.435012 1.096082 3.918996 2.180343 3.444528 7.045959 7.045445 5.336732 5.334898 3.591224 3.588507 6.337574 7.755548 6.338064 4.338718 0.000000 7.380651 4.714882 8.857801 3.451722 6.794225 6.795043 5.505947 5.506963 9.834478 2.176833 3.918973 1.096070 3.438980 2.180240 9.167104 9.167481 7.517153 7.518486 5.333941 5.335791 9.780745 10.869760 9.780339 2.507422 5.015052 0.000000 7.385118 4.714551 8.840152 3.451634 6.799387 6.798581 5.509100 5.508109 9.153346 3.918737 2.176827 3.438897 1.096059 2.180096 9.399900 9.399514 7.526334 7.525050 5.340551 5.338740 8.826948 10.256072 8.827281 5.014785 2.507515 4.347369 0.000000 8.319586 5.447680 9.841787 3.945208 7.684791 7.684797 6.294571 6.294584 10.497434 3.445082 3.445152 2.181985 2.181950 1.095934 10.283064 10.283055 8.414653 8.414678 6.032811 6.032831 10.288749 11.593546 10.288691 4.350786 4.350857 2.514569 2.514331 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:9,3,14,12,13,10,11,5,6,7,8,1,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2s5;s2s6;s3;s4;s4;s10;s11;s12s13;s3;s3;s5;s6;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3976041 0.2890506 0.2850749 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= 6328 NPrTT= 32214 LenC2= 5773 LenP2D= 19530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.915524837013 -541.004035579494 -0.088510742481 -541.135659041273 -0.131623461779 -541.130952911981 0.004706129293 -541.141143805353 -0.010190893372 -541.141574145131 -0.000430339779 -541.141581156305 -0.000007011173 -541.141584037248 -0.000002880944 -541.141600324682 -0.000016287433 -541.141600560500 -0.000000235818 -541.141600592970 -0.000000032470 -541.141600707562 -0.000000114592 -541.141600710980 -0.000000003419 -541.141600711154 -0.000000000174 -541.141600711206 -0.000000000052 -541.141600711213 -0.000000000007 -541.141600711 16 5.381331720404e+02 -2.792738127669e+03 9.446376102905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.70D-15 1.15D-09 XBig12= 3.59D+02 9.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.70D-15 1.15D-09 XBig12= 6.17D+01 1.50D+00. 84 vectors produced by pass 2 Test12= 6.70D-15 1.15D-09 XBig12= 2.06D-01 6.31D-02. 84 vectors produced by pass 3 Test12= 6.70D-15 1.15D-09 XBig12= 5.51D-05 1.39D-03. 54 vectors produced by pass 4 Test12= 6.70D-15 1.15D-09 XBig12= 2.37D-08 2.60D-05. 6 vectors produced by pass 5 Test12= 6.70D-15 1.15D-09 XBig12= 2.61D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 6.70D-15 1.15D-09 XBig12= 9.90D-16 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.160 2.430 113.738 -0.012 0.019 108.066 353.336 8.573 216.144 -0.043 0.106 214.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.200S 2017-06-12T05:08:07.000+02:00 -9.91363 -9.91073 -9.90978 -9.90501 -9.90491 -9.90448 -9.90314 -9.90310 -9.90162 -9.90161 -9.90023 -9.90022 -9.89829 -9.88478 -0.78454 -0.76709 -0.71664 -0.68018 -0.67124 -0.66954 -0.63903 -0.57174 -0.54385 -0.54195 -0.53594 -0.50868 -0.46868 -0.43544 -0.41720 -0.40858 -0.40003 -0.39184 -0.37591 -0.37233 -0.37003 -0.36596 -0.35232 -0.33257 -0.32092 -0.30909 -0.30466 -0.30409 -0.29527 -0.28705 -0.28264 -0.22567 -0.22042 -0.21994 -0.21076 -0.04329 -0.03518 -0.03187 -0.02600 0.08902 0.09288 0.09809 0.09835 0.10973 0.11072 0.13168 0.13962 0.14283 0.14894 0.15076 0.15659 0.15710 0.16466 0.16522 0.17944 0.18152 0.20161 0.20984 0.21167 0.21498 0.21716 0.21910 0.25349 0.25962 0.27026 0.27525 0.27812 0.28157 0.29149 0.30612 0.31209 0.31377 0.31994 0.33058 0.34785 0.34800 0.35965 0.36707 0.36918 0.37134 0.37908 0.38540 0.39662 0.40371 0.40505 0.41247 0.41382 0.42114 0.42575 0.44081 0.44711 0.45428 0.47211 0.47307 0.49865 0.50378 0.51895 0.52622 0.55288 0.57799 0.58015 0.61117 0.61847 0.62678 0.63524 0.66145 0.66955 0.67683 0.68268 0.74135 0.74534 0.78155 0.82253 0.85118 0.88695 0.91388 0.91895 0.94324 0.96417 0.96943 0.98307 1.00939 1.03494 1.04992 1.05648 1.08094 1.08762 1.10553 1.11706 1.11935 1.15861 1.18065 1.18189 1.20716 1.24715 1.31238 1.35483 1.36192 1.48274 1.50770 22.28422 22.42380 22.53114 22.55379 22.57267 22.57952 22.61410 22.64592 22.66827 22.67067 22.68383 22.70828 22.77976 22.79614 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 C 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 0.488543 0.265175 -0.533626 0.267231 -0.398010 -0.397985 -0.379126 -0.379117 -0.671902 -0.385421 -0.385663 -0.219163 -0.219139 -0.241189 0.208560 0.208561 0.230202 0.230201 0.242255 0.242254 0.222299 0.215796 0.222302 0.244191 0.244107 0.225537 0.225451 0.227675 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 C C C C C C C C C C C C C C 0.488543 0.265175 -0.116505 0.267231 -0.167808 -0.167784 -0.136871 -0.136863 -0.011505 -0.141230 -0.141556 0.006374 0.006312 -0.013513 0.00000 -2.07962560e-01 2.27451816e-02 -9.34035897e-05 2.18159608e+02 2.42951308e+00 1.13737844e+02 -1.24440838e-02 1.94443227e-02 1.08065729e+02 -65.5800 -9.2401 -5.9972 -0.6238 -0.0008 -0.0005 0.0002 26.0116 50.4043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.5776 25.8777 50.3369 78.2306 133.7375 208.8119 241.1035 276.2688 290.9979 356.8129 397.0089 399.4299 431.5834 535.4303 540.6047 576.9411 616.8032 635.5078 690.8385 705.6528 747.7502 768.4621 783.1086 785.9429 838.8754 848.5006 853.2441 918.9930 953.9227 968.7512 970.2105 973.2276 987.1326 993.7015 996.2753 1019.2060 1042.0991 1042.1062 1062.4465 1076.4349 1121.0822 1171.2227 1185.6624 1190.3524 1215.2750 1239.9593 1286.2577 1303.9959 1307.4555 1310.5014 1363.4078 1368.3692 1386.8222 1400.2902 1427.8341 1470.1121 1471.8321 1475.8409 1489.5506 1512.8194 1570.9028 1583.0041 1611.3917 1623.6425 2978.1063 2984.5490 3035.1585 3076.4977 3082.4912 3113.2104 3115.1336 3120.7672 3127.0135 3139.6190 3140.2629 3145.9966 3148.2428 3163.1897 3.7350 2.5705 4.0106 3.7873 3.8750 1.1773 4.6295 2.7965 4.4911 2.2697 2.8582 2.8354 4.5111 3.2423 3.8956 2.9654 5.7398 6.4189 4.7283 1.7006 3.7307 1.8906 4.5212 1.1843 1.5732 1.2467 1.2388 1.4077 1.3347 2.3672 1.3785 1.3810 6.2127 1.3064 6.8050 2.6286 1.8853 1.4556 2.0544 1.5994 1.3078 1.0531 1.1140 1.1039 2.3211 1.2632 2.8536 1.3356 1.3752 1.5436 4.3215 6.6531 1.1983 3.0256 2.2189 1.0433 1.5580 1.3271 1.0937 3.0055 6.7557 6.0034 6.2023 6.5952 1.0351 1.0596 1.1017 1.1001 1.1011 1.0878 1.0879 1.0843 1.0876 1.0925 1.0955 1.0969 1.0968 1.1018 0.0095 0.0010 0.0060 0.0137 0.0408 0.0302 0.1586 0.1258 0.2241 0.1703 0.2654 0.2665 0.4951 0.5477 0.6708 0.5816 1.2866 1.5274 1.3296 0.4989 1.2290 0.6578 1.6336 0.4310 0.6523 0.5288 0.5314 0.7005 0.7156 1.3089 0.7645 0.7707 3.5668 0.7600 3.9796 1.6088 1.2063 0.9314 1.3663 1.0919 0.9684 0.8511 0.9227 0.9216 2.0197 1.1443 2.7817 1.3380 1.3851 1.5619 4.7330 7.3398 1.3578 3.4954 2.6653 1.3285 1.9885 1.7031 1.4298 4.0527 9.8224 8.8637 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