Gaussian 09 GINC-KIMIK2125 CBGUSER 000018101 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.0343999999999 0 1 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25011.inp" -scrdir="/scratch/" chk=000018101.chk nprocshared=8 mem=31GB #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 000018101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 11 13 4 5 6 7 8 9 15 10 16 11 17 12 18 13 19 13 20 14 14 21 22 1.721 1.7209 1.4468 1.3948 1.3949 1.3949 1.3949 1.3949 1.0866 1.3948 1.0865 1.3947 1.0872 1.3947 1.0865 1.3948 1.0871 1.3948 1.0871 1.3948 1.3949 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 1 1 7 8 8 14 2 2 9 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 13 20 20 7 14 14 14 21 21 9 10 10 12 22 22 119.991 120.0113 119.9977 120.0142 119.9928 119.9929 119.9996 122.6144 117.3583 119.9969 122.6231 117.3516 119.9999 121.7773 118.1944 120.0116 122.6038 117.3577 120.0005 119.2288 120.7694 120.0071 119.2233 120.7684 120.047 119.9533 119.9996 119.9897 120.0419 119.967 120.0062 119.9955 119.9983 120.0062 120.8097 119.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 1 1 7 7 8 8 21 21 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 14 1 14 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 22 149.9321 -30.0006 -30.0279 150.0394 -179.9511 -1.9146 0.0089 178.0454 179.9586 -2.0366 -0.0014 178.0034 -179.9319 -1.9043 0.0008 178.0285 179.9311 -2.0062 -0.0017 178.061 -0.0103 179.5743 -178.1481 1.4365 -0.0047 179.5918 -178.1128 1.4836 179.9844 -0.0008 1.8868 -178.0984 0.0024 179.5677 -178.1601 1.4052 179.953 0.0042 0.3749 -179.5739 -179.9455 0.0033 0.4644 -179.5868 -179.9836 0.1094 0.0016 -179.9054 -0.0024 179.9061 -179.568 0.3405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29236 LenC2= 5202 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01127 0.01938 0.01954 0.02148 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.02159 0.02160 0.02169 0.02214 0.13921 0.15817 0.15991 0.15993 0.15996 0.15999 0.16011 0.16101 0.17635 0.21641 0.22002 0.22936 0.23629 0.24103 0.24996 0.25000 0.25071 0.25188 0.27462 0.33450 0.35138 0.35153 0.35156 0.35173 0.35208 0.35219 0.35270 0.35799 0.41355 0.42007 0.42225 0.42384 0.42601 0.45182 0.46399 0.46484 0.46488 0.46492 0.46557 0.46656 0.52188 RFO step: Lambda=-2.58151728D-07. 1 2 3 0.00261686 0.00000269 0.00000000 0.00000164 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.45202 3.44545 2.81719 2.68786 2.68760 2.68853 2.68831 2.66552 2.06981 2.66547 2.06984 2.65467 2.06718 2.66518 2.06938 2.66110 2.06671 2.66102 2.06675 2.66064 2.67258 2.06952 2.06623 2.10999 2.11370 2.05949 2.10212 2.11403 2.06704 2.11899 2.09099 2.07273 2.11879 2.09237 2.07150 2.08702 2.10469 2.09091 2.10944 2.08792 2.08531 2.07346 2.10729 2.10237 2.07376 2.10683 2.10254 2.07035 2.07453 2.13827 2.10833 2.09328 2.08152 2.08058 2.08073 2.12188 2.05628 2.10847 2.11844 2.56696 -0.57548 -0.57604 2.56471 3.13837 -0.03689 -0.00186 3.10606 -3.13903 -0.03260 0.00120 3.10762 3.13937 -0.03879 -0.00141 3.10362 3.14095 -0.03506 -0.00147 3.10571 0.00111 3.13047 -3.10716 0.02221 0.00020 3.13026 -3.10664 0.02342 3.13510 0.00340 0.02978 -3.10191 0.00251 3.13233 -3.10472 0.02510 -3.14095 0.00036 0.01284 -3.12904 3.14031 -0.00100 0.01022 -3.13109 -3.13405 0.00883 -0.00238 3.14050 -0.00060 3.13970 -3.13050 0.00980 -0.00003 -0.00006 0.00007 -0.00010 -0.00006 -0.00002 -0.00010 0.00011 -0.00002 0.00011 -0.00002 0.00006 0.00000 0.00010 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00007 0.00001 -0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00003 -0.00035 -0.00022 -0.00023 -0.00002 -0.00025 0.00021 -0.00006 0.00022 -0.00005 0.00009 -0.00006 0.00012 0.00001 -0.00005 -0.00009 -0.00007 -0.00009 -0.00013 0.00013 -0.00009 -0.00006 -0.00009 -0.00041 0.00050 -0.00005 -0.00011 0.00017 -0.00030 0.00036 -0.00005 -0.00026 0.00029 -0.00002 -0.00018 0.00020 -0.00001 0.00006 0.00036 -0.00041 -0.00005 -0.00007 0.00012 -0.00008 -0.00005 0.00013 0.00008 -0.00014 0.00006 -0.00020 0.00000 0.00020 -0.00009 -0.00010 0.00019 0.00009 0.00016 -0.00025 -0.00180 -0.00186 -0.00141 -0.00146 0.00021 0.00048 -0.00017 0.00010 -0.00038 -0.00001 0.00000 0.00037 -0.00002 0.00031 0.00003 0.00036 -0.00013 0.00018 -0.00018 0.00013 0.00022 0.00029 -0.00005 0.00002 0.00012 0.00030 -0.00026 -0.00008 0.00023 0.00011 -0.00010 -0.00023 0.00021 0.00025 -0.00012 -0.00008 -0.00020 -0.00011 -0.00026 -0.00017 0.00003 -0.00006 -0.00016 -0.00025 -0.00021 -0.00017 -0.00009 -0.00004 -0.00007 -0.00011 -0.00011 -0.00015 -0.00010 -0.00010 0.00041 -0.00014 -0.00003 -0.00006 -0.00013 0.00010 -0.00002 0.00009 -0.00004 0.00003 0.00003 0.00015 0.00005 -0.00006 0.00007 -0.00004 0.00006 -0.00004 -0.00006 0.00001 0.00008 -0.00016 0.00013 0.00003 0.00009 -0.00009 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00003 -0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00009 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00012 -0.00014 -0.00224 -0.00184 -0.00283 -0.00244 -0.00007 -0.00016 0.00051 0.00042 0.00046 -0.00007 -0.00012 -0.00065 0.00022 -0.00001 -0.00017 -0.00039 0.00008 -0.00017 0.00046 0.00022 -0.00049 -0.00022 -0.00040 -0.00013 -0.00027 -0.00032 0.00025 0.00020 -0.00029 -0.00013 -0.00006 0.00010 -0.00048 -0.00030 -0.00023 -0.00006 0.00032 0.00008 0.00005 -0.00019 0.00005 0.00030 0.00010 0.00035 0.00029 0.00015 0.00012 -0.00001 0.00018 0.00031 0.00001 0.00014 0.00003 -0.00012 0.00006 -0.00036 -0.00026 -0.00008 -0.00038 0.00031 -0.00008 0.00031 -0.00009 0.00011 -0.00002 0.00026 0.00006 -0.00011 -0.00002 -0.00011 -0.00003 -0.00017 0.00008 -0.00009 0.00002 -0.00025 -0.00027 0.00052 0.00004 -0.00020 0.00016 -0.00032 0.00034 -0.00001 -0.00026 0.00029 -0.00004 -0.00019 0.00016 0.00003 0.00012 0.00032 -0.00044 -0.00003 -0.00013 0.00016 -0.00010 -0.00009 0.00019 0.00007 -0.00015 0.00008 -0.00029 0.00005 0.00024 -0.00009 -0.00009 0.00018 0.00012 0.00027 -0.00039 -0.00404 -0.00370 -0.00424 -0.00390 0.00014 0.00032 0.00034 0.00052 0.00007 -0.00007 -0.00013 -0.00027 0.00019 0.00030 -0.00014 -0.00003 -0.00006 0.00002 0.00028 0.00035 -0.00027 0.00007 -0.00045 -0.00011 -0.00015 -0.00002 -0.00002 0.00012 -0.00006 -0.00002 -0.00017 -0.00013 -0.00027 -0.00005 -0.00036 -0.00014 0.00012 -0.00003 -0.00021 -0.00037 0.00008 0.00024 -0.00005 0.00010 0.00007 -0.00002 0.00004 -0.00005 0.00011 0.00020 -0.00011 -0.00002 3.45205 3.44533 2.81726 2.68750 2.68734 2.68845 2.68793 2.66584 2.06974 2.66578 2.06975 2.65478 2.06716 2.66544 2.06945 2.66099 2.06669 2.66090 2.06672 2.66047 2.67266 2.06943 2.06625 2.10975 2.11343 2.06001 2.10216 2.11382 2.06720 2.11868 2.09132 2.07271 2.11853 2.09267 2.07146 2.08683 2.10485 2.09094 2.10956 2.08825 2.08487 2.07343 2.10716 2.10253 2.07366 2.10674 2.10273 2.07042 2.07438 2.13834 2.10804 2.09333 2.08176 2.08049 2.08064 2.12206 2.05639 2.10874 2.11805 2.56292 -0.57918 -0.58028 2.56081 3.13851 -0.03657 -0.00152 3.10658 -3.13896 -0.03268 0.00107 3.10735 3.13956 -0.03849 -0.00155 3.10359 3.14089 -0.03504 -0.00119 3.10606 0.00084 3.13055 -3.10761 0.02210 0.00004 3.13024 -3.10666 0.02354 3.13504 0.00339 0.02962 -3.10204 0.00224 3.13228 -3.10508 0.02496 -3.14082 0.00033 0.01262 -3.12941 3.14039 -0.00076 0.01016 -3.13099 -3.13398 0.00881 -0.00234 3.14045 -0.00049 3.13990 -3.13061 0.00978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000031 0.009961 0.002617 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.378891e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 11 13 4 5 6 7 8 9 15 10 16 11 17 12 18 13 19 13 20 14 14 21 22 1.8267 1.8233 1.4908 1.4224 1.4222 1.4227 1.4226 1.4105 1.0953 1.4105 1.0953 1.4048 1.0939 1.4104 1.0951 1.4082 1.0937 1.4081 1.0937 1.4079 1.4143 1.0951 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 5 5 13 6 6 13 1 1 7 8 8 14 2 2 9 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 13 20 20 7 14 14 14 21 21 9 10 10 12 22 22 120.8937 121.1063 118.0 120.4427 121.1247 118.4326 121.4095 119.8047 118.7584 121.3978 119.8842 118.6882 119.5772 120.5896 119.8002 120.8621 119.6292 119.4796 118.8003 120.7391 120.4569 118.8177 120.7123 120.4667 118.6222 118.8618 122.5136 120.7982 119.936 119.2624 119.2083 119.217 121.5747 117.816 120.8063 121.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 1 1 7 7 8 8 21 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 14 1 14 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 147.0758 -32.9725 -33.0048 146.9469 179.8153 -2.1137 -0.1066 177.9644 -179.8531 -1.868 0.0686 178.0538 179.8724 -2.2228 -0.0806 177.8242 179.9629 -2.0087 -0.0844 177.944 0.0635 179.3629 -178.0272 1.2723 0.0112 179.3505 -177.9974 1.3419 179.6279 0.195 1.7064 -177.7266 0.1437 179.4693 -177.8876 1.438 -179.963 0.0206 0.7354 -179.281 179.9263 -0.0573 0.5854 -179.3982 -179.5678 0.5059 -0.1361 179.9376 -0.0342 179.8916 -179.3643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.0343999999999 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 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9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22405 0.97435 1.00984 1.08755 0.92394 1.79637 1.79069 1.80198 0.22735 0.22775 0.22758 0.84781 0.77615 0.91148 0.79905 0.68463 0.95478 0.74381 1.22405 0.97431 1.00996 1.08748 0.92291 1.78336 1.80325 1.80243 0.22823 0.22695 0.22751 0.68416 0.93367 0.91773 0.52538 0.94687 0.96031 1.17427 0.81380 0.75876 0.39159 0.92774 0.91797 0.80268 -0.12147 -0.20008 0.13811 1.17429 0.81378 0.76058 0.38413 0.93019 0.93133 0.78169 -0.12893 -0.25757 0.19767 1.17433 0.81397 0.75222 0.54263 0.92656 0.92156 0.79084 0.06869 0.18130 0.21764 1.17433 0.81397 0.75211 0.54372 0.93137 0.91674 0.79124 0.09398 0.15252 0.22027 1.17430 0.81392 0.74761 0.53831 0.91166 0.94442 0.79298 0.00538 0.20852 0.22098 1.17432 0.81399 0.75061 0.54257 0.93518 0.93013 0.77869 0.10975 0.15014 0.23359 1.17435 0.81403 0.75192 0.51257 0.93615 0.90629 0.79158 0.05190 0.06877 0.21017 1.17435 0.81403 0.75192 0.51314 0.92706 0.91630 0.79062 0.00258 0.12221 0.20619 1.17436 0.81392 0.75033 0.63000 0.91283 0.85781 0.83228 -0.00143 -0.03417 0.24699 1.17438 0.81409 0.75616 0.51320 0.93036 0.93596 0.75812 -0.01237 0.11965 0.23566 1.17436 0.81398 0.75346 0.60982 0.79888 0.95224 0.85316 -0.06134 0.06207 0.22076 1.17434 0.81406 0.75314 0.50846 0.95267 0.90135 0.78126 0.17261 -0.04456 0.21647 0.51943 0.23188 0.51947 0.23090 0.51662 0.22095 0.52022 0.23299 0.51632 0.22925 0.51625 0.22887 0.51960 0.24299 0.51597 0.22773 -0.5549 1.5345 0.2722 1.6543 -101.8077 -85.3523 -98.1983 -4.7977 -1.3173 -2.1254 -6.6883 9.7672 -3.0789 -4.7977 -1.3173 -2.1254 -66.9263 56.0663 6.9146 1.1574 45.7449 5.6646 -3.4448 13.8041 5.5953 -8.7218 -5698.5175 -854.1853 -162.2051 -194.5617 -42.9478 -145.0193 -16.9180 -18.4907 -11.2065 -1043.4204 -986.6809 -181.6536 -17.3195 -13.6712 -34.4804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.589805 0.000000 5.310731 4.653531 0.000000 4.118621 6.144319 1.490795 0.000000 6.522260 4.106084 1.422354 2.534368 0.000000 5.582384 4.106234 1.422214 2.536907 2.438270 0.000000 2.787278 6.976383 2.529004 1.422711 3.763322 3.027115 0.000000 4.620278 6.984134 2.537466 1.422594 3.036341 3.770762 2.444416 0.000000 7.709078 2.795188 2.470596 3.835261 1.410535 2.825621 4.951122 4.421407 0.000000 6.925068 2.795274 2.470306 3.836808 2.825285 1.410504 4.412650 4.958707 2.458145 0.000000 1.826728 8.359222 3.811865 2.443469 4.930394 4.404738 1.404788 2.793593 6.214632 5.802785 0.000000 4.102034 8.375972 3.832922 2.463998 4.420868 4.952934 2.823745 1.410352 5.818263 6.235395 2.416777 0.000000 7.862526 1.823255 2.830276 4.321066 2.426202 2.426355 5.190872 5.199106 1.408194 1.408150 6.559738 6.577737 0.000000 2.793241 9.008561 4.355035 2.864244 5.231275 5.231920 2.466162 2.455973 6.613054 6.613472 1.407949 1.414269 7.185309 0.000000 6.694632 4.957432 2.184368 2.752232 1.095299 3.435984 4.057304 2.771109 2.162383 3.920151 5.007330 4.062333 3.414107 5.046054 0.000000 4.973401 4.956707 2.185111 2.757798 3.436562 1.095311 2.763885 4.064661 3.920485 2.161597 4.051757 5.032695 3.413715 5.048754 4.351240 0.000000 2.898536 6.706353 2.756562 2.191961 4.062544 2.771833 1.093903 3.444447 5.038516 4.060846 2.167364 3.916990 5.016775 3.446895 4.563677 2.292609 0.000000 5.714939 6.702369 2.754011 2.182499 2.769964 4.060112 3.439248 1.095071 4.058351 5.035340 3.888222 2.169874 5.013523 3.441819 2.290773 4.562809 4.356813 0.000000 8.641761 2.925157 3.462322 4.715353 2.182353 3.919216 5.896134 5.095782 1.093655 3.446615 7.098484 6.467813 2.177244 7.377248 2.496672 5.014089 6.043450 4.564126 0.000000 7.379614 2.925489 3.461904 4.717471 3.918910 2.182057 5.086977 5.903194 3.446715 1.093675 6.454787 7.119811 2.177325 7.377766 5.013781 2.495053 4.565769 6.040335 4.346176 0.000000 4.964096 9.097002 4.710625 3.453628 5.091242 5.895768 3.918856 2.174851 6.462098 7.118337 3.411303 1.095142 7.339496 2.171096 4.562754 6.037349 5.012122 2.495880 6.990358 8.035450 0.000000 2.925288 10.101886 5.448360 3.957584 6.302053 6.297897 3.453249 3.452773 7.691984 7.688464 2.180520 2.192258 8.278633 1.093401 6.055396 6.049246 4.341716 4.351471 8.431385 8.425573 2.519007 0.000000 1.5020436 0.2033773 0.1818878 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29236 LenC2= 5174 LenP2D= 17214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.19D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 165 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.12506810692 -1381.17760692976 -0.052538822833 -1381.33516790142 -0.157560971666 -1381.33817881190 -0.003010910478 -1381.38389452012 -0.045715708219 -1381.38453767593 -0.000643155813 -1381.38464666007 -0.000108984141 -1381.38466339536 -0.000016735282 -1381.38466555046 -0.000002155103 -1381.38478009241 -0.000114541956 -1381.38478012871 -0.000000036294 -1381.38478010108 0.000000027628 -1381.38478038162 -0.000000280540 -1381.38478038743 -0.000000005811 -1381.38478038754 -0.000000000110 -1381.38478038760 -0.000000000057 -1381.38478038758 0.000000000014 -1381.38478039 17 1.377428774336e+03 -5.139319966708e+03 1.439693661237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18320590e-01 6.03721308e-01 1.07081879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027200557 -0.036329756 -0.006534171 0.045830527 -0.005095715 -0.000781025 -0.007208001 -0.000376114 0.000114660 0.001253625 0.001402817 -0.000034955 0.012790750 0.007527476 -0.003683330 0.011145152 -0.009976966 0.003097857 -0.008969696 -0.013648732 -0.002558712 -0.008202132 0.016417820 0.002865977 0.004689197 0.011194730 -0.003921035 0.002274822 -0.012019795 0.003985804 0.020238784 0.026337423 0.005328642 -0.000525905 0.005502243 0.000501323 -0.028029238 0.003118788 0.000433655 -0.017810613 0.004426752 0.000632252 -0.005471163 0.002683686 -0.001093084 -0.005778243 -0.001574472 0.001360746 0.003993267 -0.003220279 -0.001022301 0.006979296 0.001388704 0.000757394 0.004864046 0.002699358 -0.001555666 0.004220848 -0.003742894 0.001391221 -0.003256652 0.004877315 0.001027781 -0.005828113 -0.001592389 -0.000313034 0.045830527 0.011205953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.40104136336 -1381.40106660402 -0.000025240660 -1381.40106591181 0.000000692210 -1381.40106684642 -0.000000934611 -1381.40106689315 -0.000000046732 -1381.40106690162 -0.000000008466 -1381.40106690175 -0.000000000128 -1381.40106690175 -0.000000000003 -1381.40106690176 -0.000000000012 -1381.40106690 9 1.376389502004e+03 -5.094000760710e+03 1.417628357468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708872 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74383 1.22402 0.97462 1.01032 1.08776 0.93063 1.79582 1.78978 1.80192 0.22784 0.22834 0.22793 0.83521 0.75799 0.90677 0.82958 0.72026 0.97151 0.74383 1.22402 0.97460 1.01038 1.08819 0.92832 1.78201 1.80298 1.80253 0.22889 0.22733 0.22780 0.65970 0.92583 0.91537 0.56726 0.96603 0.97833 1.17436 0.81388 0.75433 0.45037 0.90480 0.90090 0.79639 -0.12606 -0.16475 0.14011 1.17438 0.81387 0.75636 0.44585 0.90620 0.91485 0.77461 -0.12753 -0.22909 0.20203 1.17438 0.81401 0.75225 0.56024 0.91454 0.90962 0.78708 0.06143 0.18258 0.22081 1.17438 0.81401 0.75221 0.56150 0.92070 0.90367 0.78723 0.08774 0.15073 0.22299 1.17435 0.81397 0.74868 0.55531 0.90195 0.93691 0.78701 0.00113 0.20946 0.22607 1.17437 0.81403 0.75055 0.56010 0.92561 0.91761 0.77329 0.10359 0.14821 0.23647 1.17438 0.81407 0.75281 0.52658 0.92581 0.89922 0.79227 0.05273 0.07201 0.21010 1.17438 0.81407 0.75281 0.52731 0.91526 0.91083 0.79111 0.00567 0.12217 0.20659 1.17451 0.81393 0.74935 0.66024 0.88691 0.82100 0.82174 -0.02977 -0.03731 0.24133 1.17442 0.81413 0.75626 0.52413 0.91874 0.92734 0.75775 -0.01661 0.11884 0.23801 1.17451 0.81399 0.75167 0.64453 0.75124 0.93616 0.84250 -0.04260 0.02495 0.20991 1.17438 0.81410 0.75396 0.53107 0.95043 0.88897 0.77565 0.16580 -0.02892 0.21779 0.51536 0.23970 0.51527 0.23810 0.51195 0.22216 0.51577 0.24031 0.51145 0.23197 0.51135 0.23158 0.51476 0.25115 0.51115 0.22858 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.064133 -0.053406 0.355662 0.368474 -0.376952 -0.375170 -0.354834 -0.403832 -0.219981 -0.220205 -0.101933 -0.213020 -0.106852 -0.243226 0.244940 0.246633 0.265886 0.243924 0.256579 0.257074 0.234095 0.260274 0.00000 -2.68736428e-01 7.39457428e-01 1.48482637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6831 1.8795 0.3774 2.0351 -104.9246 -86.0523 -98.7630 -6.0746 -1.7872 -2.4017 -8.3447 10.5277 -2.1830 -6.0746 -1.7872 -2.4017 -79.8218 58.9578 9.5701 2.8902 54.1394 8.2637 -3.2358 14.7658 7.1480 -10.0763 -6109.7762 -881.7197 -177.3311 -219.7491 -63.5844 -154.5991 -23.4136 -30.3389 -19.2554 -1106.4327 -1049.5514 -186.7808 -24.6308 -18.8004 -36.1509 0 -1381.4010669 4.797E-9 7.714E-5 -6.2040504,7.8270782,-1.6230277,-4.5163464,-1.3287551,-1.7856215 C01 [X(C12H8Cl2)] -0.2687364 0.7394574 0.1484826 @ 0.000011200 0.000026443 0.000006930 -0.000055160 0.000011216 -0.000001919 0.000265122 0.000006278 -0.000027953 -0.000151157 0.000067124 0.000032066 -0.000247027 -0.000004269 -0.000018935 -0.000215523 0.000039010 0.000030963 0.000083679 0.000013575 -0.000041575 0.000177420 -0.000183737 -0.000008944 0.000129378 -0.000062646 0.000001887 0.000147313 0.000020573 -0.000006256 -0.000073962 0.000006626 0.000003696 -0.000137575 0.000111716 0.000032598 0.000014042 0.000003581 -0.000004191 0.000047452 -0.000122704 -0.000022102 0.000023363 -0.000004266 0.000012312 0.000031642 0.000009950 0.000000231 -0.000006717 -0.000003055 0.000004173 -0.000025203 0.000035811 0.000000491 -0.000012097 0.000014729 -0.000002181 -0.000009606 -0.000002169 0.000002682 0.000011765 -0.000015293 -0.000000481 -0.000008350 0.000031508 0.000006508 215.0343999999999 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000018101 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25678.inp" -scrdir="/scratch/" chk=000018101-Freq.chk nprocshared=8 mem=31GB #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 000018101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000081 0.029381 0.009645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.154778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.5818010498 172 392 172 57 57 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 22 22 22 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 0 215.0343999999999 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.589805 0.000000 5.310731 4.653531 0.000000 4.118621 6.144319 1.490795 0.000000 6.522260 4.106084 1.422354 2.534368 0.000000 5.582384 4.106234 1.422213 2.536907 2.438271 0.000000 2.787278 6.976383 2.529004 1.422711 3.763321 3.027115 0.000000 4.620278 6.984135 2.537466 1.422594 3.036341 3.770762 2.444416 0.000000 7.709078 2.795188 2.470596 3.835261 1.410535 2.825621 4.951122 4.421407 0.000000 6.925068 2.795274 2.470306 3.836808 2.825286 1.410504 4.412650 4.958707 2.458145 0.000000 1.826728 8.359222 3.811865 2.443470 4.930393 4.404738 1.404788 2.793593 6.214632 5.802785 0.000000 4.102034 8.375972 3.832923 2.463998 4.420868 4.952934 2.823744 1.410353 5.818264 6.235395 2.416777 0.000000 7.862526 1.823255 2.830276 4.321066 2.426203 2.426356 5.190872 5.199107 1.408194 1.408150 6.559739 6.577738 0.000000 2.793242 9.008561 4.355036 2.864244 5.231275 5.231920 2.466162 2.455974 6.613054 6.613472 1.407949 1.414269 7.185309 0.000000 6.694632 4.957432 2.184368 2.752231 1.095298 3.435983 4.057303 2.771108 2.162383 3.920151 5.007330 4.062333 3.414108 5.046054 0.000000 4.973402 4.956707 2.185110 2.757798 3.436562 1.095311 2.763885 4.064661 3.920486 2.161597 4.051757 5.032694 3.413715 5.048754 4.351240 0.000000 2.898536 6.706353 2.756563 2.191961 4.062544 2.771833 1.093903 3.444447 5.038517 4.060846 2.167363 3.916990 5.016776 3.446894 4.563677 2.292610 0.000000 5.714939 6.702370 2.754011 2.182498 2.769964 4.060112 3.439247 1.095070 4.058351 5.035341 3.888221 2.169873 5.013523 3.441819 2.290773 4.562809 4.356813 0.000000 8.641761 2.925157 3.462322 4.715353 2.182353 3.919216 5.896134 5.095782 1.093654 3.446615 7.098484 6.467813 2.177243 7.377248 2.496673 5.014088 6.043450 4.564127 0.000000 7.379614 2.925489 3.461903 4.717471 3.918911 2.182058 5.086977 5.903195 3.446716 1.093675 6.454787 7.119811 2.177325 7.377767 5.013781 2.495053 4.565770 6.040335 4.346176 0.000000 4.964097 9.097003 4.710626 3.453628 5.091243 5.895769 3.918856 2.174851 6.462098 7.118338 3.411304 1.095143 7.339497 2.171096 4.562754 6.037349 5.012122 2.495880 6.990358 8.035450 0.000000 2.925288 10.101886 5.448361 3.957584 6.302052 6.297897 3.453249 3.452773 7.691984 7.688464 2.180520 2.192257 8.278633 1.093401 6.055396 6.049246 4.341716 4.351471 8.431385 8.425573 2.519006 0.000000 C12H8Cl2 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 0 215.0343999999999 AuxInfo=1/0/N:12,8,14,5,6,9,10,7,3,4,13,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s1s7;s8;s2s9s10;s11s12;s5;s6;s7;s8;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5020435 0.2033773 0.1818878 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29236 LenC2= 5174 LenP2D= 17214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.19D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.18438317223 -1381.22758108153 -0.043197909298 -1381.36340649093 -0.135825409403 -1381.35782497299 0.005581517943 -1381.39432786637 -0.036502893381 -1381.40076348366 -0.006435617294 -1381.40091717332 -0.000153689659 -1381.40094342627 -0.000026252948 -1381.40094547474 -0.000002048466 -1381.40103887887 -0.000093404129 -1381.40103884013 0.000000038730 -1381.40103885049 -0.000000010352 -1381.40103907359 -0.000000223105 -1381.40103908005 -0.000000006459 -1381.40103908022 -0.000000000170 -1381.40103908029 -0.000000000069 -1381.40103908026 0.000000000031 -1381.40103908 17 1.376389555953e+03 -5.094000696563e+03 1.417628300480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 5.64D+02 1.77D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 6.99D+01 2.33D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 6.40D-01 1.36D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 8.19D-04 4.45D-03. 56 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 1.61D-07 3.75D-05. 13 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 2.44D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 5.91D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.570 -4.380 142.933 -3.122 -5.752 62.836 443.626 -5.042 304.502 -8.330 -18.484 99.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.100S 2017-04-27T15:22:28.000+02:00 -100.70887 -100.70750 -9.97657 -9.97641 -9.94054 -9.93785 -9.93079 -9.93063 -9.92905 -9.92846 -9.92839 -9.92837 -9.92824 -9.92356 -9.18788 -9.18652 -7.01362 -7.01227 -6.99996 -6.99955 -6.99857 -6.99822 -0.82313 -0.81527 -0.78104 -0.76180 -0.71527 -0.70131 -0.68162 -0.66240 -0.58281 -0.57862 -0.55263 -0.53514 -0.49161 -0.46051 -0.44535 -0.43495 -0.41754 -0.41146 -0.40031 -0.39639 -0.39149 -0.36593 -0.35507 -0.35102 -0.33857 -0.32582 -0.32092 -0.30782 -0.29041 -0.27443 -0.27362 -0.25597 -0.24928 -0.23251 -0.21570 -0.08158 -0.06201 -0.05471 -0.02858 -0.02005 -0.01940 0.06521 0.08776 0.09222 0.09893 0.11550 0.12535 0.13099 0.14001 0.15154 0.15702 0.17292 0.18399 0.19785 0.20126 0.20812 0.22039 0.24989 0.25890 0.27106 0.27448 0.28577 0.29503 0.30657 0.31154 0.32247 0.32363 0.34415 0.34660 0.35090 0.36181 0.36273 0.36594 0.36703 0.37899 0.37917 0.38991 0.40050 0.40813 0.41154 0.42577 0.43442 0.44733 0.45669 0.46375 0.47331 0.48740 0.49578 0.51112 0.52310 0.55749 0.58259 0.59763 0.61247 0.61422 0.62442 0.62982 0.64229 0.66855 0.68285 0.68859 0.70633 0.73412 0.76312 0.77682 0.79429 0.80184 0.87695 0.88905 0.90788 0.92392 0.95086 0.96129 0.96575 0.98383 1.02172 1.04683 1.09032 1.10976 1.13824 1.16838 1.19223 1.21871 1.23936 1.28921 1.32357 1.43590 1.44182 5.86921 5.87118 5.90045 5.90282 5.90381 5.90642 8.79232 8.81548 22.23129 22.39829 22.50362 22.52507 22.55244 22.58387 22.61774 22.66936 22.67727 22.68818 22.75108 22.77127 217.69276 217.71904 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.064149 -0.053417 0.355698 0.368492 -0.376953 -0.375193 -0.354798 -0.403857 -0.219990 -0.220238 -0.101938 -0.212960 -0.106825 -0.243243 0.244947 0.246624 0.265863 0.243936 0.256585 0.257075 0.234066 0.260274 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 Cl Cl C C C C C C C C C C C C -0.064149 -0.053417 0.355698 0.368492 -0.132006 -0.128570 -0.088935 -0.159921 0.036596 0.036837 -0.101938 0.021107 -0.106825 0.017031 0.00000 -2.23112221e-01 7.59123083e-01 1.22672744e-01 2.53569803e+02 -4.37996129e+00 1.42933290e+02 -3.12180664e+00 -5.75163764e+00 6.28358776e+01 -5.2611 -4.4057 0.0024 0.0025 0.0032 1.2865 47.7443 57.5772 83.7082 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 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