Gaussian 09 GINC-KIMIK2101 CBGUSER 000139669 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1942 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7527.inp" -scrdir="/scratch/" chk=000139669.chk nprocshared=8 mem=21GB #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 000139669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 3 7 4 8 5 9 10 6 11 12 13 14 15 16 17 18 8 19 20 1.8134 1.7386 1.8077 1.7294 1.5169 1.0951 1.0951 1.5169 1.095 1.0952 1.0953 1.0954 1.0951 1.0953 1.0954 1.0951 1.3383 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 1 1 8 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 5 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 7 20 20 99.0705 99.6434 110.5626 109.4204 109.4654 109.6204 109.5021 108.2312 110.5593 109.4924 109.531 109.5949 109.4678 108.1554 111.5454 111.5456 109.9047 108.547 107.567 107.5676 111.5661 111.5592 109.8944 108.5584 107.5469 107.5498 121.8869 117.6518 120.4613 121.8719 117.8049 120.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 8 8 8 4 4 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 3 3 3 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 5 9 10 8 19 6 11 12 7 20 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 20 2 20 178.7578 -60.4099 58.0434 179.9982 0.0003 178.758 -60.3969 58.046 -179.9971 -0.0078 -60.7816 60.7895 -179.9956 178.5051 -59.9237 59.2912 59.9109 -178.5179 -59.303 -60.7961 60.8141 -179.9914 178.4199 -59.97 59.2246 59.9536 -178.4362 -59.2417 179.9728 -0.0162 -0.0293 179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 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 20 20 20 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= 3240 NPrTT= 15080 LenC2= 2894 LenP2D= 9224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.93D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00269 0.00542 0.00543 0.01168 0.01292 0.02381 0.02418 0.02906 0.04758 0.05169 0.05188 0.05562 0.05595 0.05645 0.05754 0.05755 0.10256 0.11149 0.13567 0.13573 0.14249 0.15507 0.16000 0.16000 0.16000 0.16001 0.16020 0.16305 0.19314 0.20509 0.22006 0.22029 0.22583 0.24998 0.25286 0.26992 0.30189 0.30667 0.31937 0.32143 0.34195 0.34200 0.34204 0.34214 0.34223 0.34228 0.34232 0.34236 0.34399 0.34999 0.35273 0.36217 0.60496 RFO step: Lambda=-4.70705694D-07. 1 2 3 0.00227288 0.00000432 0.00000000 0.00000229 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.59187 3.45476 3.59170 3.45471 2.89979 2.08494 2.08496 2.89983 2.08494 2.08497 2.08703 2.08702 2.08899 2.08703 2.08703 2.08897 2.56295 2.07258 2.07261 1.72734 1.72730 1.90294 1.87999 1.87989 1.94405 1.94399 1.91072 1.90297 1.88009 1.87994 1.94400 1.94391 1.91068 1.94177 1.94172 1.91872 1.88913 1.88530 1.88532 1.94174 1.94171 1.91869 1.88914 1.88536 1.88534 2.14998 2.00106 2.13215 2.15022 2.00108 2.13188 3.13867 -1.03257 1.02688 3.13588 -0.00685 3.13983 -1.03141 1.02807 3.13582 -0.00689 -1.05386 1.05401 -3.14153 -3.12619 -1.01832 1.06934 1.01829 3.12616 -1.06937 -1.05394 1.05391 3.14155 -3.12637 -1.01853 1.06912 1.01825 3.12610 -1.06944 3.13916 -0.00123 -0.00121 3.14158 0.00005 -0.00020 0.00007 -0.00020 -0.00012 0.00000 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00011 -0.00005 -0.00007 0.00000 0.00000 0.00001 0.00011 -0.00006 -0.00007 0.00000 0.00000 0.00001 0.00004 0.00006 0.00001 -0.00004 -0.00003 -0.00005 0.00004 0.00006 0.00002 -0.00004 -0.00004 -0.00005 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00018 -0.00043 0.00023 -0.00042 -0.00048 -0.00014 -0.00014 -0.00052 -0.00014 -0.00015 -0.00003 -0.00004 -0.00014 -0.00003 -0.00004 -0.00013 -0.00015 -0.00017 -0.00018 -0.00026 -0.00024 0.00030 -0.00023 -0.00015 -0.00005 -0.00003 0.00014 0.00028 -0.00024 -0.00016 -0.00004 -0.00002 0.00016 0.00021 0.00018 -0.00001 0.00010 -0.00029 -0.00021 0.00022 0.00019 -0.00001 0.00010 -0.00030 -0.00023 -0.00016 -0.00012 0.00029 -0.00024 -0.00016 0.00040 -0.00199 -0.00201 -0.00204 -0.00028 -0.00034 -0.00131 -0.00133 -0.00135 -0.00029 -0.00036 -0.00006 0.00033 0.00017 0.00006 0.00045 0.00030 -0.00007 0.00032 0.00016 -0.00008 0.00034 0.00017 0.00006 0.00048 0.00031 -0.00011 0.00031 0.00014 -0.00003 0.00005 0.00004 0.00012 0.00018 -0.00041 0.00024 -0.00039 -0.00013 0.00007 0.00010 -0.00013 0.00007 0.00009 0.00000 0.00003 0.00023 0.00001 0.00002 0.00024 0.00010 0.00004 0.00003 -0.00008 -0.00006 0.00040 -0.00019 -0.00062 0.00026 0.00012 -0.00001 0.00040 -0.00030 -0.00061 0.00028 0.00018 0.00001 0.00014 0.00034 0.00008 -0.00020 -0.00011 -0.00028 0.00018 0.00033 0.00010 -0.00021 -0.00017 -0.00026 0.00011 0.00016 -0.00027 0.00000 0.00015 -0.00016 0.00277 0.00321 0.00276 -0.00180 -0.00221 0.00048 0.00087 0.00039 -0.00147 -0.00191 0.00022 0.00030 0.00022 0.00005 0.00012 0.00004 -0.00022 -0.00014 -0.00022 0.00027 0.00035 0.00029 0.00022 0.00030 0.00024 -0.00013 -0.00005 -0.00010 -0.00118 -0.00071 -0.00074 -0.00027 0.00036 -0.00084 0.00047 -0.00081 -0.00062 -0.00007 -0.00004 -0.00065 -0.00007 -0.00005 -0.00003 -0.00001 0.00009 -0.00002 -0.00002 0.00010 -0.00005 -0.00013 -0.00015 -0.00034 -0.00030 0.00070 -0.00042 -0.00077 0.00022 0.00009 0.00014 0.00068 -0.00054 -0.00077 0.00025 0.00016 0.00017 0.00035 0.00052 0.00007 -0.00010 -0.00040 -0.00049 0.00041 0.00052 0.00009 -0.00011 -0.00047 -0.00049 -0.00005 0.00004 0.00001 -0.00024 0.00000 0.00024 0.00079 0.00120 0.00073 -0.00208 -0.00256 -0.00083 -0.00046 -0.00096 -0.00176 -0.00227 0.00016 0.00063 0.00039 0.00011 0.00058 0.00034 -0.00029 0.00018 -0.00006 0.00019 0.00069 0.00046 0.00028 0.00077 0.00055 -0.00023 0.00026 0.00004 -0.00120 -0.00066 -0.00070 -0.00015 3.59223 3.45392 3.59217 3.45391 2.89918 2.08487 2.08492 2.89919 2.08487 2.08492 2.08701 2.08701 2.08908 2.08701 2.08701 2.08908 2.56290 2.07245 2.07246 1.72700 1.72700 1.90364 1.87957 1.87912 1.94427 1.94408 1.91086 1.90365 1.87955 1.87917 1.94424 1.94407 1.91085 1.94213 1.94224 1.91879 1.88903 1.88490 1.88483 1.94215 1.94223 1.91878 1.88903 1.88489 1.88484 2.14992 2.00110 2.13217 2.14998 2.00108 2.13213 3.13946 -1.03137 1.02760 3.13380 -0.00941 3.13900 -1.03187 1.02711 3.13406 -0.00915 -1.05370 1.05464 -3.14113 -3.12608 -1.01774 1.06968 1.01800 3.12634 -1.06943 -1.05375 1.05459 -3.14117 -3.12610 -1.01775 1.06967 1.01802 3.12636 -1.06940 3.13796 -0.00189 -0.00190 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000049 0.007798 0.002274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.676344e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 3 7 4 8 5 9 10 6 11 12 13 14 15 16 17 18 8 19 20 1.9007 1.8282 1.9006 1.8282 1.5345 1.1033 1.1033 1.5345 1.1033 1.1033 1.1044 1.1044 1.1054 1.1044 1.1044 1.1054 1.3563 1.0968 1.0968 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 13 13 14 4 4 4 16 16 17 1 1 8 2 2 7 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 5 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 7 20 20 98.9693 98.9671 109.0305 107.7158 107.7097 111.3859 111.3822 109.4763 109.0322 107.7214 107.7127 111.3828 111.3781 109.4738 111.2555 111.2525 109.9344 108.2391 108.0199 108.0209 111.2536 111.2517 109.9329 108.2396 108.023 108.0218 123.1846 114.6521 122.1632 123.1983 114.6536 122.148 -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 = 0.0001|-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 = 0.0001|-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 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 7 7 7 3 3 8 8 8 4 4 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 3 3 3 7 7 4 4 4 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 5 9 10 8 19 6 11 12 7 20 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 20 2 179.8328 -59.162 58.8356 179.6727 -0.3925 179.899 -59.0952 58.904 179.6695 -0.3945 -60.3818 60.3902 -179.9962 -179.1173 -58.3453 61.2684 58.3439 179.1159 -61.2704 -60.3864 60.3844 -180.0023 -179.128 -58.3572 61.2561 58.3416 179.1124 -61.2744 179.8607 -0.0706 -0.0693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1942 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.326725 0.000000 1.813436 5.335213 0.000000 5.344992 1.807652 6.698407 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74100 1.22743 0.97655 1.00911 1.07424 0.84981 1.78962 1.79706 1.81146 0.21166 0.21100 0.20900 0.59602 0.68591 0.86544 0.25718 0.51496 0.92768 0.74099 1.22744 0.97645 1.00915 1.07412 0.84625 1.78973 1.79729 1.81141 0.21161 0.21093 0.20896 0.59794 0.68934 0.86552 0.25161 0.51494 0.92422 1.17424 0.81428 0.72113 0.74456 0.85677 0.87106 0.96016 0.07054 0.14321 0.28090 1.17423 0.81428 0.72128 0.74379 0.85686 0.87381 0.96053 0.06977 0.14274 0.28203 1.17419 0.81437 0.72376 0.67562 0.86828 0.92343 0.93836 0.12433 0.20806 0.21567 1.17419 0.81437 0.72376 0.67557 0.86856 0.92295 0.93844 0.12518 0.20709 0.21550 1.17427 0.81419 0.74609 0.60160 0.90081 0.92253 0.84059 -0.05844 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2.805250 8.299791 1.534526 9.677506 0.000000 1.828180 2.810115 2.835234 4.158558 4.221344 5.470618 0.000000 2.809961 1.828155 4.158633 2.835099 5.470576 4.221268 1.356252 0.000000 2.471101 5.507493 1.103301 7.019258 2.192415 8.252848 2.962720 4.272331 0.000000 2.471023 5.504426 1.103313 7.022842 2.192378 8.254506 2.959501 4.272132 1.801750 0.000000 5.506185 2.471099 7.018546 1.103304 8.251958 2.192399 4.271690 2.962021 6.990181 7.224283 0.000000 5.504707 2.470986 7.023363 1.103318 8.254665 2.192350 4.272650 2.960058 7.225481 7.003100 1.801728 0.000000 2.997716 7.324603 2.191619 8.483135 1.104411 9.897067 4.548995 5.705132 3.113184 2.543065 8.485000 8.293586 0.000000 2.997748 7.326882 2.191577 8.480177 1.104406 9.895685 4.551058 5.705265 2.543074 3.113131 8.287924 8.480939 1.789675 0.000000 3.801329 7.745965 2.175639 9.154513 1.105446 10.475421 5.009321 6.320955 2.542091 2.542056 9.149661 9.154725 1.788038 1.788045 0.000000 7.325002 2.997725 8.484047 2.191613 9.897687 1.104410 5.705675 4.549351 8.486560 8.294120 3.113159 2.542981 10.073051 10.231024 10.644890 0.000000 7.326065 2.997677 8.480008 2.191589 9.895383 1.104408 5.704882 4.550562 8.288396 8.480367 2.543113 3.113111 10.230132 10.072631 10.640487 1.789682 0.000000 7.745466 3.801264 9.154557 2.175634 10.475172 1.105437 6.320902 5.009187 9.150305 9.154450 2.541962 2.542016 10.644037 10.640487 11.324902 1.788064 1.788050 0.000000 2.493552 3.001923 2.728067 4.677674 4.251051 5.802393 1.096764 2.150811 2.631782 2.622316 4.908239 4.911943 4.714944 4.720165 4.831903 5.916783 5.913611 6.759590 0.000000 3.001362 2.493559 4.677362 2.727968 5.801889 4.250992 2.150668 1.096778 4.908328 4.911282 2.630770 2.623202 5.915865 5.913412 6.759183 4.715411 4.719595 4.831767 3.133329 0.000000 7.5896109 0.3706737 0.3566571 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15080 LenC2= 2856 LenP2D= 9023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.46D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1031.17666162289 -1031.24575952958 -0.069097906688 -1031.41337352562 -0.167613996043 -1031.41445557927 -0.001082053655 -1031.41695799863 -0.002502419354 -1031.41697295152 -0.000014952890 -1031.41699082707 -0.000017875550 -1031.41699266537 -0.000001838305 -1031.41714506771 -0.000152402340 -1031.41714514723 -0.000000079512 -1031.41714511696 0.000000030262 -1031.41714516264 -0.000000045678 -1031.41714516554 -0.000000002897 -1031.41714516561 -0.000000000066 -1031.41714516560 0.000000000000 -1031.41714517 15 1.028778549753e+03 -3.420184323782e+03 8.690286270804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27371846. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36309120e-02 3.60183610e-03 -3.03329282e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013958853 -0.036171240 -0.000204210 0.016264207 0.041164401 -0.000180429 -0.015854825 0.017019331 0.000109595 0.016934147 -0.018698543 -0.000018919 -0.005334078 -0.001797979 0.000010017 0.005496236 0.001779940 0.000039086 0.009041407 0.014903246 0.000101766 -0.012678489 -0.017943304 0.000080531 0.002007995 0.003665163 0.005058382 0.002357960 0.003720377 -0.004960149 -0.001830509 -0.003830264 0.005135686 -0.002175259 -0.003819304 -0.004935505 -0.000690902 -0.004155820 -0.004512354 -0.000915810 -0.004298630 0.004342902 -0.004719858 0.004702603 0.000045212 0.000600334 0.004182217 -0.004488125 0.000829595 0.004307865 0.004304027 0.004709473 -0.004629118 0.000046238 -0.003334406 0.006923362 0.000014097 0.003251636 -0.007024304 0.000012156 0.041164401 0.010021273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.43122278756 -1031.43125110608 -0.000028318524 -1031.43124966093 0.000001445157 -1031.43125173566 -0.000002074737 -1031.43125176223 -0.000000026565 -1031.43125176306 -0.000000000830 -1031.43125176318 -0.000000000121 -1031.43125176320 -0.000000000020 -1031.43125176319 0.000000000006 -1031.43125176 9 1.027978757133e+03 -3.386863621775e+03 8.528958253054e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27369067. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 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 -88.081089 -88.081081 -9.930258 -9.930253 -9.920312 -9.919815 -9.897459 -9.897457 -7.682122 -7.682104 -5.705383 -5.705374 -5.700576 -5.700567 -5.691218 -5.691209 -0.749348 -0.730860 -0.697225 -0.654230 -0.604984 -0.549897 -0.533069 -0.496176 -0.419320 -0.412595 -0.412304 -0.398992 -0.381073 -0.345560 -0.342483 -0.338415 -0.322571 -0.320800 -0.303860 -0.279877 -0.277382 -0.270902 -0.214315 -0.156979 -0.018171 -0.009249 0.008438 0.014639 0.079398 0.086838 0.103809 0.106785 0.109314 0.148426 0.161014 0.163733 0.164871 0.172670 0.179402 0.179600 0.186666 0.187922 0.232210 0.233676 0.265777 0.266232 0.268340 0.280446 0.283784 0.285265 0.292105 0.294188 0.310277 0.326465 0.341507 0.376608 0.398467 0.423927 0.437937 0.477833 0.507074 0.538549 0.540720 0.577813 0.578888 0.619703 0.625812 0.705446 0.736331 0.805145 0.833755 0.879053 0.889861 0.891504 0.913882 0.957516 1.035031 1.060995 1.062305 1.062913 1.081718 1.084542 1.087258 1.095465 1.205335 1.235749 1.302201 1.306704 5.120151 5.143653 5.143842 5.148037 5.263950 5.264414 7.350580 7.409439 22.367767 22.507487 22.509190 22.620736 22.622411 22.721434 191.583666 191.653196 121.096294 121.096305 15.958400 15.958403 15.956553 15.956101 15.957377 15.957485 18.392650 18.392660 17.452777 17.452788 17.460300 17.460303 17.473292 17.473335 1.727080 1.663458 1.461492 1.806259 1.848274 1.471888 1.737966 1.378420 1.243544 0.916437 0.916774 1.216761 1.231113 1.227327 1.432029 1.226479 1.055665 1.054644 1.638618 1.173133 1.769260 1.728922 1.737610 1.831202 1.447832 1.669949 2.187070 2.163250 2.149454 1.111704 1.164426 1.107577 1.075947 1.147040 0.942986 1.145575 1.160923 1.196374 0.967762 0.960849 1.196914 1.192762 1.038896 1.474549 1.391482 1.550207 1.431564 1.106802 1.127425 1.519707 1.363946 1.204086 1.931221 1.394189 1.576059 1.624717 2.238727 1.619662 2.462673 2.066479 1.656793 2.300552 3.342042 2.578261 2.741945 2.506564 2.708244 2.539374 2.653670 2.796153 2.753556 2.739303 2.868478 3.165997 3.000493 3.298418 2.873502 2.470618 2.535305 2.611698 2.575157 2.654530 2.628555 2.569224 2.663582 2.791222 2.702990 2.715624 13.843456 13.839647 13.886720 13.893371 13.883657 13.880044 29.690369 29.733559 57.392564 57.407381 57.407320 57.380112 57.380259 57.403860 495.113444 495.189945 1.027978757133D+03 PT270.800S 2017-07-15T05:42:44.000+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 S S C C C C C C H H H H H H H H H H H H 0.244886 0.252110 -0.636843 -0.639319 -0.666075 -0.665614 -0.411206 -0.415484 0.262941 0.262041 0.263069 0.262084 0.232000 0.231616 0.223332 0.232077 0.231675 0.223447 0.255979 0.257283 0.00000 -9.91982 -9.89746 -9.89746 -7.68212 -7.68210 -5.70538 -5.70537 -5.70058 -5.70057 -5.69122 -5.69121 -0.74935 -0.73086 -0.69723 -0.65423 -0.60498 -0.54990 -0.53307 -0.49618 -0.41932 -0.41260 -0.41230 -0.39899 -0.38107 -0.34556 -0.34248 -0.33841 -0.32257 -0.32080 -0.30386 -0.27988 -0.27738 -0.27090 -0.21431 -0.15698 -0.01817 -0.00925 0.00844 0.01464 0.07940 0.08684 0.10381 0.10679 0.10931 0.14843 0.16101 0.16373 0.16487 0.17267 0.17940 0.17960 0.18667 0.18792 0.23221 0.23368 0.26578 0.26623 0.26834 0.28045 0.28378 0.28527 0.29210 0.29419 0.31028 0.32647 0.34151 0.37661 0.39847 0.42393 0.43794 0.47783 0.50707 0.53855 0.54072 0.57781 0.57889 0.61970 0.62581 0.70545 0.73633 0.80515 0.83376 0.87905 0.88986 0.89150 0.91388 0.95752 1.03503 1.06099 1.06230 1.06291 1.08172 1.08454 1.08726 1.09546 1.20533 1.23575 1.30220 1.30670 5.12015 5.14365 5.14384 5.14804 5.26395 5.26441 7.35058 7.40944 22.36777 22.50749 22.50919 22.62074 22.62241 22.72143 191.58367 191.65320 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 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 -88.08109 -88.08108 -9.93026 -9.93025 -9.92031 -9.91982 -9.89746 -9.89746 -7.68212 -7.68210 -5.70538 -5.70537 -5.70058 -5.70057 -5.69122 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1.70527 -0.23066 2.78507 1.23197 -0.07185 -0.01517 -0.00016 -0.28410 0.00250 -0.82991 0.31204 -0.69239 -0.01088 -0.23817 0.36934 -0.07305 0.22883 0.59805 -0.47786 0.00525 -0.42883 0.65327 0.10308 -0.01336 0.03827 1.01491 2.31144 1.15940 -1.67751 -2.89794 -0.00062 0.00057 -0.01897 -0.05876 0.08843 0.05372 -0.32232 0.08174 -0.06614 -0.02806 -0.02200 -0.01616 0.00871 -0.02669 -0.06551 0.01648 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22735 0.97761 1.00872 1.07712 0.87445 1.78827 1.79540 1.81152 0.21222 0.21170 0.20938 0.57267 0.65709 0.86079 0.30740 0.54390 0.95378 0.74105 1.22735 0.97761 1.00872 1.07712 0.87444 1.78827 1.79540 1.81152 0.21222 0.21170 0.20938 0.57268 0.65711 0.86079 0.30737 0.54387 0.95375 1.17436 0.81428 0.72194 0.75390 0.83024 0.84527 0.95323 0.08495 0.14997 0.26914 1.17436 0.81428 0.72193 0.75391 0.83029 0.84525 0.95323 0.08493 0.14996 0.26916 1.17423 0.81440 0.72324 0.68652 0.85981 0.91673 0.93442 0.12372 0.20646 0.21581 1.17423 0.81440 0.72324 0.68653 0.85978 0.91674 0.93441 0.12370 0.20648 0.21581 1.17441 0.81423 0.74369 0.62493 0.87223 0.90180 0.82215 -0.05456 0.17820 0.28645 1.17441 0.81423 0.74369 0.62492 0.87222 0.90182 0.82215 -0.05462 0.17817 0.28645 0.51113 0.22947 0.51113 0.22976 0.51113 0.22950 0.51113 0.22974 0.50839 0.25984 0.50841 0.25986 0.50856 0.26943 0.50840 0.25985 0.50841 0.25986 0.50857 0.26942 0.50879 0.24872 0.50879 0.24876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C H H H H H H H H H H H H 0.169598 0.169666 -0.597276 -0.597312 -0.655330 -0.655331 -0.363531 -0.363438 0.259400 0.259102 0.259378 0.259126 0.231771 0.231731 0.222008 0.231757 0.231736 0.222009 0.242483 0.242452 0.00000 -1.64957551e-04 -6.97732016e-05 8.51441904e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.0002 0.0216 0.0216 -49.0584 -64.7215 -68.4340 -8.5066 -0.0018 0.0012 11.6796 -3.9836 -7.6960 -8.5066 -0.0018 0.0012 -0.1190 -0.5993 1.7257 -0.1002 -0.1691 0.6326 -0.0491 -0.2121 0.5018 0.0775 -3472.4627 -245.6486 -106.7254 -106.9369 0.0736 -65.9843 0.0062 0.1111 0.0197 -673.4063 -654.9889 -57.9619 0.0025 0.0353 -20.4894 0 -1031.4312518 5.398E-9 8.992E-5 8.6834907,-2.9616818,-5.7218089,-6.3244709,-0.0013507,0.0008697 C01 [X(C6H12S2)] -0.000165 -0.0000698 0.0085144 @ 0.000235856 0.000091908 -0.000042539 -0.000256377 -0.000075702 -0.000035638 -0.000218776 -0.000025305 0.000037404 0.000249678 0.000005374 0.000028079 0.000231901 0.000059831 -0.000005552 -0.000248058 -0.000057362 -0.000000587 -0.000208152 -0.000065543 0.000017587 0.000200361 0.000053610 0.000017011 0.000024944 -0.000012105 -0.000000371 0.000034111 -0.000022624 -0.000014845 -0.000030577 0.000018848 0.000003040 -0.000037548 0.000022460 -0.000011512 -0.000036119 0.000001967 0.000006165 -0.000052486 0.000002389 -0.000002566 -0.000043079 0.000006349 0.000004313 0.000041961 -0.000001531 0.000005584 0.000052420 -0.000003720 -0.000004355 0.000047557 -0.000006658 0.000000172 0.000017711 -0.000015580 -0.000000623 -0.000005327 0.000023393 -0.000000767 136.1942 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000139669 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1942 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18871.inp" -scrdir="/scratch/" chk=000139669-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 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 (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| 0.000268 0.000089 0.020820 0.008065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.879462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.5578013793 120 264 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.542861 0.000000 1.900736 5.578634 0.000000 5.578180 1.900645 6.987443 0.000000 2.805281 7.019876 1.534504 8.299551 0.000000 7.019567 2.805250 8.299791 1.534526 9.677507 0.000000 1.828180 2.810115 2.835234 4.158558 4.221344 5.470619 0.000000 2.809961 1.828155 4.158632 2.835100 5.470576 4.221269 1.356252 0.000000 2.471101 5.507493 1.103302 7.019258 2.192416 8.252849 2.962720 4.272330 0.000000 2.471023 5.504426 1.103313 7.022842 2.192379 8.254506 2.959501 4.272131 1.801750 0.000000 5.506185 2.471099 7.018546 1.103305 8.251958 2.192400 4.271690 2.962021 6.990181 7.224283 0.000000 5.504707 2.470986 7.023362 1.103318 8.254666 2.192350 4.272650 2.960059 7.225481 7.003100 1.801727 0.000000 2.997716 7.324603 2.191619 8.483136 1.104412 9.897067 4.548996 5.705132 3.113185 2.543065 8.484999 8.293586 0.000000 2.997748 7.326883 2.191578 8.480178 1.104406 9.895686 4.551059 5.705265 2.543075 3.113131 8.287924 8.480939 1.789676 0.000000 3.801328 7.745965 2.175639 9.154513 1.105445 10.475422 5.009321 6.320954 2.542091 2.542056 9.149660 9.154725 1.788038 1.788045 0.000000 7.325002 2.997725 8.484047 2.191612 9.897688 1.104409 5.705675 4.549351 8.486560 8.294120 3.113159 2.542981 10.073052 10.231024 10.644890 0.000000 7.326065 2.997677 8.480007 2.191588 9.895383 1.104408 5.704882 4.550562 8.288396 8.480367 2.543113 3.113110 10.230132 10.072631 10.640486 1.789682 0.000000 7.745465 3.801263 9.154556 2.175633 10.475173 1.105437 6.320902 5.009187 9.150304 9.154450 2.541962 2.542016 10.644037 10.640487 11.324901 1.788064 1.788050 0.000000 2.493552 3.001924 2.728067 4.677675 4.251051 5.802394 1.096764 2.150811 2.631781 2.622316 4.908240 4.911944 4.714944 4.720165 4.831902 5.916784 5.913611 6.759590 0.000000 3.001363 2.493559 4.677361 2.727968 5.801890 4.250992 2.150667 1.096778 4.908328 4.911282 2.630770 2.623202 5.915865 5.913412 6.759183 4.715411 4.719595 4.831767 3.133330 0.000000 C6H12S2 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 0 136.1942 AuxInfo=1/0/N:5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3/rA:20SSCCCCC3C3HHHHHHHHHHHH/rB:;s1;s2;s3;s4;s1;s2s7;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 7.5896153 0.3706736 0.3566571 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= 3240 NPrTT= 15080 LenC2= 2856 LenP2D= 9023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.46D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1031.20795394006 -1031.26062191305 -0.052667972991 -1031.42436858758 -0.163746674531 -1031.42629855107 -0.001929963494 -1031.43103168132 -0.004733130251 -1031.43107646127 -0.000044779949 -1031.43109172245 -0.000015261178 -1031.43109275144 -0.000001028988 -1031.43124887521 -0.000156123768 -1031.43124895220 -0.000000076996 -1031.43124893359 0.000000018618 -1031.43124895628 -0.000000022700 -1031.43124895699 -0.000000000707 -1031.43124895706 -0.000000000067 -1031.43124895706 -0.000000000001 -1031.43124896 15 1.027978812709e+03 -3.386863826756e+03 8.528959637108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27369027. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27354592. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 3.04D+02 1.32D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 7.40D+01 3.42D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 2.94D-01 9.89D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 1.08D-04 1.81D-03. 30 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 1.93D-08 2.46D-05. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 7.57D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 5.08D-15 1.59D-09 XBig12= 1.20D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.565 -6.860 83.673 -0.013 0.001 58.069 278.493 -11.795 152.640 -0.028 0.000 88.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT343.900S 2017-07-15T05:44:17.000+02:00 -88.08109 -88.08108 -9.93026 -9.93025 -9.92031 -9.91981 -9.89746 -9.89746 -7.68212 -7.68210 -5.70538 -5.70537 -5.70057 -5.70056 -5.69121 -5.69120 -0.74935 -0.73086 -0.69723 -0.65423 -0.60498 -0.54990 -0.53307 -0.49617 -0.41932 -0.41260 -0.41230 -0.39899 -0.38107 -0.34556 -0.34248 -0.33841 -0.32257 -0.32080 -0.30386 -0.27988 -0.27738 -0.27090 -0.21431 -0.15698 -0.01817 -0.00925 0.00844 0.01464 0.07940 0.08684 0.10381 0.10679 0.10931 0.14843 0.16101 0.16373 0.16487 0.17267 0.17940 0.17960 0.18667 0.18792 0.23221 0.23368 0.26578 0.26623 0.26834 0.28045 0.28379 0.28527 0.29211 0.29419 0.31028 0.32647 0.34151 0.37661 0.39847 0.42393 0.43794 0.47783 0.50706 0.53855 0.54072 0.57781 0.57889 0.61970 0.62581 0.70545 0.73634 0.80516 0.83375 0.87905 0.88986 0.89150 0.91388 0.95752 1.03503 1.06099 1.06231 1.06291 1.08172 1.08454 1.08726 1.09547 1.20533 1.23575 1.30221 1.30670 5.12014 5.14364 5.14384 5.14803 5.26395 5.26441 7.35058 7.40944 22.36777 22.50749 22.50919 22.62073 22.62241 22.72144 191.58367 191.65320 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 S S C C C C C C H H H H H H H H H H H H 0.169608 0.169676 -0.597266 -0.597302 -0.655340 -0.655341 -0.363536 -0.363443 0.259397 0.259100 0.259375 0.259123 0.231772 0.231732 0.222010 0.231759 0.231738 0.222011 0.242479 0.242448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S C C C C C C 0.169608 0.169676 -0.078769 -0.078804 0.030174 0.030167 -0.121057 -0.120995 0.00000 -1.65926410e-04 -6.53797190e-05 8.51380399e-03 1.85564623e+02 -6.86047856e+00 8.36731416e+01 -1.28164355e-02 7.58413648e-04 5.80685087e+01 -105.2086 -36.3089 -7.8788 -0.0017 0.0013 0.0018 7.1372 19.2128 36.2596 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 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 -105.1327 -36.3087 36.2596 49.7473 65.7550 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