Gaussian 09 GINC-KIMIK2063 CBGUSER 000231462 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.1066 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5253.inp" -scrdir="/scratch/" chk=000231462.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 3 4 5 6 7 6 8 9 7 10 11 12 13 14 15 1.4849 1.8273 1.8273 1.4398 1.4398 1.5149 1.1064 1.1033 1.5149 1.1033 1.1064 1.1049 1.1098 1.1098 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 1 1 1 6 6 8 1 1 1 7 7 10 2 2 2 4 4 12 2 2 2 5 5 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 106.7444 106.7445 97.767 115.2774 108.3013 110.8998 108.9769 111.1856 112.1093 105.3566 108.3011 108.9771 110.8998 112.1095 111.1855 105.3565 111.6163 109.46 101.1857 112.8665 111.85 109.2282 111.6161 101.1858 109.4601 111.85 112.8666 109.2281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 7 10 11 7 10 11 4 12 13 5 14 15 2 12 13 2 12 13 2 12 13 2 14 15 2 14 15 2 14 15 166.8952 44.636 -70.9001 56.7327 -65.5264 178.9374 -166.8954 70.8998 -44.6365 -56.733 -178.9379 65.5258 65.6372 -60.0469 -175.2557 -65.6377 175.2553 60.0465 -62.932 60.8495 -175.4956 59.1523 -177.0662 -53.4112 176.799 -59.4195 64.2355 62.9327 175.4963 -60.8488 -176.7981 -64.2346 59.4203 -59.1514 53.4122 177.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1916 LenP2D= 6897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.17D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00861 0.01384 0.02907 0.03588 0.04652 0.04687 0.04946 0.05432 0.06006 0.06242 0.06994 0.07025 0.09378 0.09623 0.10069 0.10653 0.11763 0.12063 0.12645 0.13288 0.15347 0.16286 0.17344 0.23217 0.23612 0.29470 0.30890 0.32617 0.32930 0.32980 0.33005 0.33144 0.33305 0.33315 0.33720 0.38539 0.39357 0.52836 RFO step: Lambda=-1.90776805D-07. 1 2 0.00060931 0.00000029 0.00000040 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.16046 3.69234 3.69234 2.77711 2.77711 2.89501 2.08283 2.08359 2.89501 2.08359 2.08283 2.10383 2.08545 2.08545 2.10383 1.82412 1.82412 1.60941 1.96752 1.93727 1.80844 1.82958 1.97749 1.96951 1.92917 1.93727 1.82958 1.80844 1.96951 1.97749 1.92917 1.97095 1.92139 1.82870 1.93137 1.91986 1.88733 1.97095 1.82870 1.92139 1.91986 1.93137 1.88733 2.78919 0.66104 -1.36251 0.94595 -1.18219 3.07744 -2.78918 1.36251 -0.66104 -0.94595 -3.07744 1.18219 1.15955 -1.00873 -3.03428 -1.15955 3.03428 1.00874 -1.13904 1.02377 3.10809 0.88721 3.05001 -1.14884 3.09633 -1.02405 1.06028 1.13904 -3.10810 -1.02377 -3.09633 -1.06028 1.02405 -0.88721 1.14884 -3.05002 0.00008 -0.00014 -0.00014 0.00004 0.00004 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00021 -0.00065 -0.00065 0.00019 0.00019 0.00012 0.00006 0.00006 0.00012 0.00006 0.00006 0.00005 -0.00007 -0.00007 0.00005 -0.00004 -0.00004 0.00024 -0.00008 0.00041 0.00010 -0.00017 -0.00015 0.00004 -0.00021 0.00041 -0.00017 0.00010 0.00004 -0.00015 -0.00021 -0.00002 0.00007 0.00021 0.00002 -0.00013 -0.00015 -0.00002 0.00021 0.00007 -0.00013 0.00002 -0.00015 -0.00058 -0.00067 -0.00041 -0.00059 -0.00069 -0.00042 0.00058 0.00041 0.00067 0.00059 0.00042 0.00069 -0.00012 -0.00019 -0.00016 0.00012 0.00016 0.00019 0.00039 0.00048 0.00023 0.00069 0.00078 0.00053 0.00031 0.00040 0.00015 -0.00039 -0.00023 -0.00048 -0.00031 -0.00015 -0.00040 -0.00069 -0.00053 -0.00078 0.00027 -0.00047 -0.00047 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00006 -0.00019 -0.00019 -0.00013 -0.00028 0.00026 -0.00005 0.00026 -0.00012 -0.00034 0.00005 0.00026 0.00026 -0.00005 -0.00034 -0.00012 0.00005 0.00002 -0.00008 -0.00017 0.00015 -0.00010 0.00018 0.00002 -0.00017 -0.00008 -0.00010 0.00015 0.00018 -0.00040 -0.00036 -0.00050 -0.00015 -0.00011 -0.00025 0.00040 0.00050 0.00036 0.00015 0.00025 0.00011 -0.00009 -0.00023 -0.00031 0.00009 0.00031 0.00023 -0.00006 -0.00004 0.00021 -0.00003 -0.00001 0.00024 -0.00035 -0.00033 -0.00007 0.00006 -0.00021 0.00004 0.00035 0.00007 0.00033 0.00003 -0.00024 0.00001 0.00007 -0.00112 -0.00112 0.00018 0.00018 0.00012 0.00005 0.00004 0.00012 0.00004 0.00005 -0.00001 -0.00003 -0.00003 -0.00001 -0.00023 -0.00023 0.00011 -0.00035 0.00067 0.00005 0.00009 -0.00027 -0.00030 -0.00016 0.00067 0.00009 0.00005 -0.00030 -0.00027 -0.00016 0.00000 -0.00002 0.00004 0.00017 -0.00023 0.00004 0.00000 0.00004 -0.00002 -0.00023 0.00017 0.00004 -0.00098 -0.00103 -0.00091 -0.00074 -0.00080 -0.00068 0.00098 0.00091 0.00103 0.00074 0.00068 0.00080 -0.00021 -0.00042 -0.00047 0.00021 0.00047 0.00042 0.00033 0.00044 0.00044 0.00067 0.00077 0.00078 -0.00004 0.00007 0.00007 -0.00033 -0.00044 -0.00044 0.00004 -0.00007 -0.00007 -0.00067 -0.00078 -0.00077 3.16052 3.69122 3.69122 2.77729 2.77729 2.89513 2.08288 2.08363 2.89513 2.08363 2.08288 2.10382 2.08542 2.08542 2.10382 1.82389 1.82389 1.60952 1.96717 1.93794 1.80849 1.82968 1.97722 1.96921 1.92901 1.93794 1.82968 1.80849 1.96920 1.97722 1.92901 1.97095 1.92137 1.82873 1.93154 1.91963 1.88737 1.97095 1.82873 1.92137 1.91962 1.93154 1.88737 2.78821 0.66001 -1.36342 0.94521 -1.18298 3.07677 -2.78821 1.36342 -0.66001 -0.94521 -3.07677 1.18299 1.15934 -1.00915 -3.03475 -1.15934 3.03475 1.00916 -1.13871 1.02421 3.10854 0.88787 3.05079 -1.14807 3.09629 -1.02398 1.06035 1.13870 -3.10854 -1.02421 -3.09630 -1.06036 1.02398 -0.88788 1.14807 -3.05079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000031 0.003348 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922770e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 4 4 4 5 5 5 6 6 7 7 3 4 5 6 7 6 8 9 7 10 11 12 13 14 15 1.6724 1.9539 1.9539 1.4696 1.4696 1.532 1.1022 1.1026 1.532 1.1026 1.1022 1.1133 1.1036 1.1036 1.1133 -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 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 3 3 4 6 1 1 1 6 6 8 1 1 1 7 7 10 2 2 2 4 4 12 2 2 2 5 5 14 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 104.5142 104.5142 92.2127 112.7309 110.9976 103.6161 104.8275 113.302 112.8443 110.5333 110.9976 104.8275 103.6161 112.8443 113.302 110.5333 112.9274 110.0874 104.7767 110.6593 109.9998 108.1362 112.9274 104.7767 110.0874 109.9998 110.6593 108.1362 -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|-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 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 8 9 6 8 9 7 10 11 7 10 11 4 12 13 5 14 15 2 12 13 2 12 13 2 12 13 2 14 15 2 14 15 2 14 159.8086 37.875 -78.0661 54.1992 -67.7343 176.3245 -159.8085 78.0662 -37.875 -54.1991 -176.3244 67.7344 66.4374 -57.7962 -173.8514 -66.4373 173.8515 57.7963 -65.2621 58.6575 178.0806 50.8333 174.7529 -65.824 177.4067 -58.6736 60.7495 65.262 -178.0808 -58.6577 -177.4069 -60.7496 58.6735 -50.8334 65.8238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.1066 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.089978 0.000000 1.484922 4.302458 0.000000 1.827286 2.444420 2.665976 0.000000 1.827285 2.444417 2.665978 2.753260 0.000000 2.715246 1.439809 3.941063 1.514945 2.998674 0.000000 2.715242 1.439808 3.941062 2.998673 1.514945 2.432384 0.000000 2.450641 2.723770 2.831969 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0.00971 -0.02019 0.02916 -0.06321 -0.04452 0.01726 -0.04103 0.04352 -0.03051 0.02408 -0.11289 -0.04864 0.01890 -0.15477 0.19754 0.01846 0.02794 -0.07542 0.24470 -0.20648 0.33050 0.32481 0.62576 0.38181 -0.46571 0.72412 -0.20981 -0.65231 1.02666 0.66345 1.39392 -0.61584 0.92769 0.14214 -0.00944 0.24321 0.26822 -0.62732 0.80653 0.26653 0.45557 0.66896 0.62755 -0.50560 -0.38519 -0.20073 -0.37419 -0.67300 0.03436 -0.68278 0.35533 -0.29714 -0.08802 -1.15223 1.15079 -0.12337 0.82927 0.35830 -1.24968 -1.11192 0.82342 -1.15214 -1.28457 -0.90691 -1.04485 -0.17712 -0.13623 0.27564 0.05434 -0.18268 -0.06964 0.04770 -0.07726 -0.15675 0.03546 0.07593 0.01742 0.04083 0.00933 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74108 1.22728 0.97818 1.00567 1.13448 0.69308 1.79454 1.79487 1.80715 0.20994 0.21010 0.20824 0.66560 0.67450 0.82998 0.17127 0.38695 0.62899 1.13234 0.85942 0.94550 0.87953 1.23257 0.94186 1.26172 0.42756 0.11819 0.42863 1.13257 0.85914 0.95283 1.05523 0.98179 1.21168 1.19391 0.33604 0.50966 0.48156 1.17423 0.81412 0.72188 0.73305 0.87842 0.89143 0.93591 0.07762 0.18412 0.23386 1.17423 0.81412 0.72188 0.73305 0.87841 0.89144 0.93590 0.07762 0.18413 0.23385 1.17436 0.81424 0.74492 0.57995 0.88233 0.78773 0.93747 0.10575 0.10108 0.18199 1.17436 0.81424 0.74492 0.57995 0.88234 0.78772 0.93748 0.10575 0.10107 0.18199 0.50095 0.21254 0.50492 0.22360 0.50492 0.22360 0.50095 0.21254 0.51444 0.27735 0.51123 0.24870 0.51123 0.24870 0.51444 0.27735 -3.3697 0.0000 -1.4384 3.6638 -67.8573 -41.3242 -48.9798 -0.0005 -0.1574 0.0002 -15.1369 11.3963 3.7406 -0.0005 -0.1574 0.0002 -55.7732 -0.0024 11.2974 -9.9949 -0.0013 -5.7669 -8.2425 -0.0009 3.5875 -0.0002 -774.1129 -334.4385 -105.0425 -0.0060 -9.1477 -0.0019 -0.0034 6.9125 -0.0037 -147.9183 -124.3713 -76.3182 -0.0009 -3.9883 -0.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.310425 0.000000 1.672443 4.560344 0.000000 1.953900 2.502142 2.872757 0.000000 1.953901 2.502142 2.872757 2.816070 0.000000 2.882681 1.469584 4.189479 1.531972 3.039438 0.000000 2.882682 1.469584 4.189480 3.039438 1.531972 2.447114 0.000000 2.458963 2.753171 2.821521 1.102185 2.934833 2.213058 3.365521 0.000000 2.477109 3.467829 3.177092 1.102590 3.800622 2.207756 4.045982 1.811912 0.000000 2.477109 3.467830 3.177093 3.800622 1.102590 4.045981 2.207756 3.952833 4.697688 0.000000 2.458963 2.753173 2.821521 2.934834 1.102185 3.365522 2.213058 2.627220 3.952833 1.811912 0.000000 3.053838 2.126722 4.578280 2.188568 3.425751 1.113297 2.697282 3.127809 2.559826 4.259075 4.032782 0.000000 3.872203 2.050570 5.014122 2.172850 4.030150 1.103575 3.351011 2.596392 2.557713 5.075493 4.182044 1.795043 0.000000 3.872204 2.050570 5.014122 4.030149 2.172849 3.351011 1.103575 4.182041 5.075492 2.557714 2.596391 3.648704 4.091103 0.000000 3.053841 2.126722 4.578282 3.425753 2.188568 2.697283 1.113297 4.032782 4.259078 2.559825 3.127809 2.466539 3.648704 1.795043 0.000000 3.8135583 1.7039883 1.3185479 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1907 LenP2D= 6781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.51D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -704.856820452055 -704.509588238854 0.347232213202 -704.938254709184 -0.428666470330 -705.017019992645 -0.078765283462 -705.130509726698 -0.113489734053 -705.131361554077 -0.000851827379 -705.133332419950 -0.001970865873 -705.133342457307 -0.000010037357 -705.133344078272 -0.000001620966 -705.133379809019 -0.000035730747 -705.133379921574 -0.000000112555 -705.133379860100 0.000000061474 -705.133379973457 -0.000000113356 -705.133379980491 -0.000000007034 -705.133379980709 -0.000000000218 -705.133379980724 -0.000000000016 -705.133379980730 -0.000000000006 -705.133379981 17 7.036279232459e+02 -2.487194822427e+03 6.671764873516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10933113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32573429e+00 -5.43230252e-06 -5.65903138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.092894053 0.000001846 -0.102739910 -0.016514287 -0.000001107 0.012831430 0.152309997 -0.000000130 0.078639711 -0.017801718 -0.030088581 0.018361013 -0.017802740 0.030086428 0.018363555 -0.017088764 -0.013984474 0.005312410 -0.017089476 0.013984340 0.005313845 0.001532592 0.007210513 -0.000807376 0.002706381 0.002657998 -0.005757534 0.002706634 -0.002657247 -0.005758029 0.001532772 -0.007210258 -0.000807981 0.002405822 -0.002766127 -0.005319892 0.006795454 -0.003631202 -0.006155576 0.006795630 0.003631514 -0.006155348 0.002405754 0.002766486 -0.005320318 0.152309997 0.034524750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.173757269999 -705.173764943364 -0.000007673365 -705.173762705853 0.000002237510 -705.173765179124 -0.000002473271 -705.173765239754 -0.000000060630 -705.173765246055 -0.000000006301 -705.173765246328 -0.000000000274 -705.173765246352 -0.000000000024 -705.173765246 8 7.026914988564e+02 -2.450782717831e+03 6.497233109780e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932115. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -88.185544 -18.784704 -18.722749 -9.972882 -9.972869 -9.939002 -9.938988 -7.782550 -5.803068 -5.801175 -5.795462 -0.956481 -0.873322 -0.729669 -0.726647 -0.611805 -0.603512 -0.538609 -0.456153 -0.454904 -0.433601 -0.412546 -0.402078 -0.388351 -0.355529 -0.352857 -0.332234 -0.305730 -0.282761 -0.231874 -0.196199 -0.179035 -0.031633 -0.025359 -0.019116 0.042337 0.087785 0.091357 0.101447 0.122447 0.130280 0.132046 0.157779 0.163839 0.172513 0.185377 0.191373 0.245642 0.271421 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74118 1.22714 0.98030 1.00484 1.12953 0.79110 1.79259 1.79435 1.80360 0.21050 0.21103 0.20944 0.63657 0.65156 0.77070 0.30470 0.45496 0.63687 1.13242 0.85936 0.95048 0.89696 1.22471 0.92964 1.24816 0.42551 0.13955 0.42981 1.13288 0.85900 0.97391 1.03591 0.91890 1.21211 1.11563 0.37530 0.53771 0.47125 1.17438 0.81413 0.72410 0.74747 0.85091 0.85938 0.92054 0.07238 0.19842 0.23920 1.17438 0.81413 0.72410 0.74747 0.85091 0.85939 0.92053 0.07238 0.19843 0.23919 1.17440 0.81424 0.74480 0.59073 0.86962 0.79281 0.92559 0.10067 0.10606 0.16601 1.17440 0.81424 0.74480 0.59073 0.86963 0.79279 0.92560 0.10067 0.10605 0.16602 0.50268 0.20483 0.50635 0.23462 0.50635 0.23462 0.50268 0.20483 0.51078 0.28871 0.51221 0.24390 0.51221 0.24390 0.51078 0.28871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.649028 -0.236605 -0.632590 -0.600908 -0.600908 -0.284936 -0.284936 0.292498 0.259029 0.259029 0.292498 0.200511 0.243889 0.243889 0.200511 0.00000 -1.44342167e+00 2.19827976e-07 -7.75132629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6688 0.0000 -1.9702 4.1644 -68.9955 -41.1321 -49.4086 -0.0005 -0.7167 0.0002 -15.8168 12.0466 3.7701 -0.0005 -0.7167 0.0002 -62.2226 -0.0023 9.2388 -13.3280 -0.0011 -9.2926 -10.0324 -0.0009 2.0062 -0.0003 -866.1136 -338.4153 -113.5640 -0.0068 -15.1378 -0.0024 -0.0034 5.8541 -0.0038 -160.4713 -140.9330 -79.8251 -0.0008 -4.8447 -0.0017 0 -705.1737652 8.678E-9 6.229E-5 -11.7593872,8.9563771,2.8030101,-0.0003729,-0.5328552,0.0001712 C01 [X(C4H8O2S1)] -1.4434217 0.0000002 -0.7751326 @ -0.000189137 -0.000000018 0.000080929 -0.000094623 -0.000000004 0.000031801 0.000063790 0.000000009 0.000068856 0.000154521 0.000154607 -0.000057148 0.000154500 -0.000154586 -0.000057157 -0.000007825 -0.000036356 -0.000043417 -0.000007828 0.000036356 -0.000043419 -0.000022025 -0.000002033 0.000010606 -0.000032071 -0.000017091 -0.000004007 -0.000032076 0.000017090 -0.000004022 -0.000022025 0.000002040 0.000010598 -0.000002068 0.000006294 -0.000003542 0.000019472 -0.000003642 0.000006741 0.000019465 0.000003638 0.000006733 -0.000002072 -0.000006302 -0.000003550 112.1066 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231462 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5681.inp" -scrdir="/scratch/" chk=000231462-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 000231462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000190 0.000062 0.001447 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.002568e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.1941270329 94 212 94 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.310425 0.000000 1.672443 4.560344 0.000000 1.953900 2.502142 2.872757 0.000000 1.953901 2.502142 2.872758 2.816070 0.000000 2.882681 1.469584 4.189479 1.531972 3.039438 0.000000 2.882682 1.469584 4.189480 3.039438 1.531972 2.447114 0.000000 2.458963 2.753171 2.821521 1.102185 2.934833 2.213058 3.365520 0.000000 2.477109 3.467830 3.177092 1.102591 3.800622 2.207757 4.045982 1.811913 0.000000 2.477110 3.467830 3.177093 3.800622 1.102591 4.045982 2.207757 3.952833 4.697689 0.000000 2.458963 2.753173 2.821520 2.934834 1.102185 3.365523 2.213059 2.627220 3.952833 1.811912 0.000000 3.053838 2.126722 4.578280 2.188569 3.425751 1.113296 2.697282 3.127809 2.559826 4.259076 4.032782 0.000000 3.872203 2.050570 5.014122 2.172850 4.030150 1.103574 3.351010 2.596392 2.557713 5.075493 4.182044 1.795042 0.000000 3.872205 2.050570 5.014122 4.030150 2.172850 3.351011 1.103575 4.182041 5.075493 2.557714 2.596392 3.648705 4.091103 0.000000 3.053841 2.126721 4.578282 3.425753 2.188568 2.697282 1.113296 4.032782 4.259079 2.559825 3.127809 2.466539 3.648704 1.795043 0.000000 C4H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)(3,4)/CRV:5.1,7.3/rA:15S3OO1CCCCHHHHHHHH/rB:;s1;s1;s1;s2s4;s2s5;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 3.8135584 1.7039881 1.3185478 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= 1953 NPrTT= 9486 LenC2= 1907 LenP2D= 6781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.51D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -704.856803904951 -704.792779000938 0.064024904013 -704.695097415716 0.097681585221 -704.377886275929 0.317211139788 -704.377977476847 -0.000091200918 -704.568012897558 -0.190035420711 -705.019456964102 -0.451444066544 -705.139299203101 -0.119842238999 -705.147974654241 -0.008675451140 -705.173433318302 -0.025458664061 -705.173685036023 -0.000251717720 -705.173762092615 -0.000077056593 -705.173764922745 -0.000002830129 -705.173765074912 -0.000000152167 -705.173765079758 -0.000000004847 -705.173765080100 -0.000000000342 -705.173765080112 -0.000000000012 -705.173765080110 0.000000000002 -705.173765080 18 7.026914978375e+02 -2.450782689769e+03 6.497232998180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932271. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10924457. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 1.89D+02 7.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 1.82D+02 4.70D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 1.29D+00 3.74D-01. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 8.00D-04 4.53D-03. 28 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 5.89D-08 6.31D-05. 4 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 1.20D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 4.13D-15 2.08D-09 XBig12= 1.14D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.057 0.000 74.498 2.961 0.000 50.644 184.586 0.000 129.728 10.527 0.000 91.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.100S Wed Jan 3 11:28:56 2018 -88.18554 -18.78470 -18.72275 -9.97288 -9.97287 -9.93900 -9.93899 -7.78255 -5.80307 -5.80117 -5.79546 -0.95648 -0.87332 -0.72967 -0.72665 -0.61180 -0.60351 -0.53861 -0.45615 -0.45490 -0.43360 -0.41255 -0.40208 -0.38835 -0.35553 -0.35286 -0.33223 -0.30573 -0.28276 -0.23187 -0.19620 -0.17904 -0.03163 -0.02536 -0.01912 0.04234 0.08779 0.09136 0.10145 0.12245 0.13028 0.13205 0.15778 0.16384 0.17251 0.18538 0.19137 0.24564 0.27142 0.27575 0.28034 0.29763 0.31065 0.31296 0.33844 0.34335 0.37957 0.42436 0.45902 0.48080 0.54577 0.61505 0.61967 0.70631 0.73878 0.76285 0.78728 0.85257 0.87507 0.89454 0.90105 0.94556 0.99564 1.00783 1.07332 1.08442 1.10624 1.11013 1.12991 1.17300 1.36944 1.42599 1.64341 5.06869 5.12681 5.14242 7.37453 22.41714 22.50105 22.57335 22.61327 41.43378 41.48998 191.61146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.649029 -0.236604 -0.632591 -0.600909 -0.600908 -0.284936 -0.284936 0.292499 0.259029 0.259029 0.292498 0.200511 0.243889 0.243888 0.200511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.649029 -0.236604 -0.632591 -0.049381 -0.049381 0.159464 0.159464 0.00000 1.44381369e+00 -3.65311441e-07 7.74408485e-01 8.30565137e+01 2.12613043e-05 7.44976686e+01 2.96073847e+00 -4.07938328e-06 5.06443296e+01 -24.8417 -9.1506 -0.0029 -0.0027 0.0008 15.7877 117.7040 172.3574 221.9123 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 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 117.6437 172.3488 221.8936 264.3183 298.3446 361.7429 372.1767 495.3174 548.1389 560.8647 766.5099 786.9247 800.0716 939.8263 940.1727 964.4767 986.2726 1039.8779 1067.4624 1121.3344 1151.8360 1178.5303 1225.6120 1251.2928 1289.2100 1338.2172 1366.6347 1406.9146 1420.6584 1443.5229 1451.6434 2940.7182 2942.4624 3036.6130 3037.4507 3062.2560 3065.2027 3127.5187 3128.7916 4.6933 2.8308 3.1329 3.6750 7.8685 2.0865 3.3874 3.6462 2.5026 3.7694 3.5917 1.6374 14.2495 1.9953 1.9357 1.5403 2.0324 2.0229 5.7559 1.2726 1.2556 1.2882 1.3724 1.1745 1.1269 1.1995 1.2467 1.1019 1.0994 1.0743 1.0879 1.0686 1.0677 1.0580 1.0574 1.0929 1.0948 1.1092 1.1092 0.0383 0.0495 0.0909 0.1513 0.4126 0.1609 0.2765 0.5271 0.4430 0.6986 1.2433 0.5974 5.3741 1.0384 1.0081 0.8442 1.1648 1.2888 3.8643 0.9428 0.9815 1.0542 1.2147 1.0835 1.1035 1.2657 1.3719 1.2851 1.3073 1.3190 1.3507 5.4445 5.4464 5.7481 5.7481 6.0383 6.0602 6.3922 6.3977 14.6865 2.3395 9.0328 5.8769 0.0126 6.4516 2.0534 0.2486 24.1598 5.3627 2.8286 0.2943 55.7569 25.6883 0.0015 13.9640 5.0615 8.6485 28.8948 6.6153 14.3984 14.2444 1.5730 19.8941 0.6484 0.1263 3.2250 4.2433 26.7993 4.1642 15.3395 27.6062 97.6708 1.7534 7.6928 24.6627 13.2849 4.5623 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