Gaussian 09 GINC-KIMIK2024 CBGUSER 000255851 EM64L-G09RevD.01 12-Feb-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 168.12679999999995 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23495.inp" -scrdir="/scratch/" chk=000255851.chk nprocshared=4 mem=7GB #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 000255851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 5 6 6 6 7 7 8 9 8 9 10 14 11 15 10 11 7 9 10 8 12 11 13 1.731 1.7093 1.3793 0.9965 1.3781 0.9974 1.2097 1.2105 1.4369 1.3812 1.4667 1.373 1.0893 1.4503 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 7 7 9 6 6 8 1 1 7 1 1 6 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 14 15 9 10 10 8 12 12 7 11 11 6 13 13 4 6 6 5 8 8 93.1251 112.1216 111.9679 113.3841 123.7111 122.9047 111.9466 122.7046 125.3489 111.0173 118.9213 130.0614 110.5268 123.2461 126.227 119.6343 110.9265 129.4392 119.9767 111.4021 128.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 14 14 15 15 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 1 1 7 7 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 7 11 6 13 4 6 5 8 8 12 8 12 1 13 1 13 2 4 2 4 1 11 1 11 3 5 3 5 -0.005 179.9982 0.0069 179.9967 -0.0004 -179.9987 -0.0026 -179.9957 0.0035 -179.9969 -179.9982 0.0014 -0.0072 -179.9966 179.9945 0.0051 -0.0151 179.9869 179.983 -0.0149 0.0017 179.9981 -179.9978 -0.0014 179.9964 0.004 0.0003 -179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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= 3081 NPrTT= 15818 LenC2= 2820 LenP2D= 9910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.30D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01206 0.01424 0.01445 0.01601 0.01636 0.01754 0.01808 0.01966 0.01981 0.02003 0.02120 0.02144 0.13984 0.16008 0.16047 0.16308 0.20687 0.23796 0.24603 0.25000 0.25000 0.25126 0.25505 0.26291 0.29898 0.33387 0.34915 0.35473 0.36213 0.38181 0.41636 0.46271 0.48243 0.48410 0.48974 0.49791 0.50478 0.92923 0.99910 RFO step: Lambda=-3.38061416D-06. 1 2 3 0.00120956 0.00000134 0.00000000 0.00000088 0.00000028 0.00000028 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 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 3.42573 3.34636 2.65414 1.88041 2.65405 1.87999 2.36962 2.37316 2.72036 2.64023 2.79420 2.62382 2.06091 2.76961 2.05828 1.56469 1.90122 1.89385 1.97152 2.19437 2.11729 1.97171 2.16098 2.15050 1.94975 2.07518 2.25825 1.96711 2.10451 2.21157 2.13606 1.94630 2.20083 2.14078 1.94501 2.19740 0.00004 -3.14157 -0.00003 3.14157 0.00013 3.14143 0.00027 3.14129 0.00002 3.14159 -3.14157 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00013 3.14141 -3.14146 -0.00018 -0.00004 3.14157 3.14158 0.00000 -3.14128 -0.00028 0.00030 3.14129 0.00013 -0.00006 -0.00062 -0.00008 -0.00016 0.00007 -0.00042 -0.00046 0.00020 -0.00018 -0.00009 -0.00010 -0.00005 -0.00029 -0.00004 0.00024 0.00016 0.00034 0.00002 -0.00020 0.00018 0.00020 -0.00011 -0.00009 -0.00033 -0.00020 0.00053 -0.00014 -0.00003 0.00017 -0.00006 -0.00003 0.00009 -0.00037 0.00022 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00022 0.00014 -0.00005 0.00002 -0.00003 0.00001 0.00005 0.00005 -0.00008 -0.00006 -0.00007 -0.00007 0.00003 -0.00014 -0.00001 -0.00011 -0.00006 -0.00013 0.00002 0.00003 -0.00005 0.00003 0.00006 -0.00009 0.00002 -0.00007 0.00005 0.00004 -0.00012 0.00008 -0.00007 0.00006 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00066 0.00002 -0.00127 -0.00019 -0.00034 0.00013 -0.00035 -0.00039 0.00036 -0.00036 -0.00029 -0.00017 -0.00012 -0.00089 -0.00015 0.00075 0.00085 0.00188 0.00001 -0.00077 0.00076 0.00087 -0.00046 -0.00040 -0.00118 -0.00092 0.00210 -0.00044 -0.00051 0.00096 -0.00015 -0.00014 0.00029 -0.00133 0.00076 0.00057 -0.00015 -0.00009 0.00012 0.00007 -0.00057 0.00064 -0.00103 0.00118 -0.00005 0.00003 -0.00006 0.00003 -0.00007 -0.00001 -0.00006 -0.00001 -0.00062 0.00064 -0.00062 0.00064 0.00015 0.00008 0.00006 0.00000 -0.00121 0.00109 -0.00114 0.00116 0.00088 0.00016 -0.00132 -0.00017 -0.00037 0.00014 -0.00030 -0.00034 0.00028 -0.00041 -0.00036 -0.00024 -0.00009 -0.00104 -0.00016 0.00064 0.00079 0.00175 0.00003 -0.00074 0.00071 0.00090 -0.00040 -0.00049 -0.00116 -0.00099 0.00215 -0.00040 -0.00063 0.00104 -0.00022 -0.00008 0.00030 -0.00138 0.00078 0.00059 -0.00015 -0.00009 0.00012 0.00007 -0.00056 0.00064 -0.00102 0.00117 -0.00005 0.00003 -0.00006 0.00003 -0.00007 -0.00001 -0.00006 -0.00001 -0.00061 0.00064 -0.00062 0.00064 0.00014 0.00008 0.00006 0.00000 -0.00120 0.00108 -0.00113 0.00115 3.42661 3.34652 2.65283 1.88025 2.65368 1.88013 2.36932 2.37282 2.72064 2.63982 2.79384 2.62358 2.06082 2.76857 2.05812 1.56532 1.90201 1.89559 1.97155 2.19364 2.11800 1.97261 2.16058 2.15000 1.94859 2.07419 2.26040 1.96671 2.10388 2.21260 2.13584 1.94622 2.20112 2.13940 1.94579 2.19799 -0.00011 3.14153 0.00009 -3.14154 -0.00043 -3.14112 -0.00075 -3.14073 -0.00003 -3.14157 3.14156 0.00002 -0.00006 3.14158 3.14154 -0.00001 -0.00049 -3.14113 3.14111 0.00046 0.00010 -3.14154 -3.14155 0.00000 3.14071 0.00080 -0.00083 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000178 0.003984 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.064572e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 8 9 10 14 11 15 10 11 7 9 10 8 12 11 13 1.8128 1.7708 1.4045 0.9951 1.4045 0.9948 1.2539 1.2558 1.4396 1.3971 1.4786 1.3885 1.0906 1.4656 1.0892 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 8 10 11 7 7 9 6 6 8 1 1 7 1 1 6 2 2 4 3 3 5 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 14 15 9 10 10 8 12 12 7 11 11 6 13 13 4 6 6 5 8 8 89.65 108.9321 108.5093 112.96 125.7284 121.3116 112.9706 123.815 123.2144 111.7124 118.8992 129.3884 112.707 120.5796 126.7134 122.3871 111.5149 126.098 122.6576 111.4408 125.9015 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001 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 9 9 8 8 14 14 15 15 9 9 10 10 7 7 10 10 7 7 9 9 6 6 12 12 1 1 7 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 9 9 10 10 11 11 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 7 11 6 13 4 6 5 8 8 12 8 12 1 13 1 13 2 4 2 4 1 11 1 11 3 5 3 0.0024 180.0015 -0.0017 -180.0011 0.0075 -180.0093 0.0155 -180.0176 0.0012 -180.0003 180.0013 -0.0002 0.0007 180.0 180.0006 -0.0001 0.0072 -180.0104 180.0073 -0.0103 -0.0024 -180.0015 -180.001 0.0 180.0182 -0.0162 0.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.12679999999995 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.848792 0.000000 3.951706 5.182137 0.000000 4.657265 2.239605 6.537132 0.000000 3.095801 6.424342 2.243157 7.136299 0.000000 2.546608 2.344952 4.256965 2.422595 4.717026 0.000000 2.566379 2.758395 2.846315 3.705649 3.678510 1.436856 0.000000 1.731032 4.117882 2.336920 4.751550 2.400060 2.328993 1.372971 0.000000 1.709337 3.651663 4.792014 2.994018 4.585312 1.381190 2.355328 2.498185 0.000000 3.966765 1.379274 5.360334 1.209709 6.122540 1.466724 2.560304 3.722600 2.501999 0.000000 2.743706 5.267132 1.378130 6.162490 1.210539 3.748556 2.559573 1.450271 3.903371 5.082289 0.000000 3.627264 2.491292 2.691010 4.065301 4.151134 2.223139 1.089267 2.191356 3.375589 2.855610 2.944919 0.000000 2.476498 4.169090 5.872939 2.879333 5.525859 2.203773 3.396582 3.563927 1.085107 2.841662 4.939230 4.367066 0.000000 5.772062 0.996533 6.117361 2.356193 7.419359 3.232602 3.754866 5.112458 4.452962 1.982591 6.257596 3.433206 4.811181 0.000000 4.715042 6.138861 0.997383 7.534505 2.359324 5.245228 3.841793 3.221361 5.712632 6.356566 1.980505 3.651210 6.784489 7.055311 0.000000 2.0155493 0.5826814 0.4520088 -10.05455 -10.04964 -9.96285 -9.96269 -9.94999 -9.94250 -7.75798 -5.77947 -5.77361 -5.77011 -1.04649 -1.04421 -0.95827 -0.95582 -0.86919 -0.73723 -0.72159 -0.63271 -0.61617 -0.55146 -0.52179 -0.49838 -0.46077 -0.43236 -0.42280 -0.42085 -0.41823 -0.40181 -0.38773 -0.36742 -0.35553 -0.35013 -0.33235 -0.28838 -0.28742 -0.26205 -0.25320 -0.25222 -0.24467 -0.10816 -0.08434 -0.00329 0.01522 0.02767 0.03299 0.05260 0.05609 0.10548 0.14246 0.15249 0.16191 0.19137 0.20632 0.22201 0.23182 0.23563 0.25140 0.25891 0.27629 0.30458 0.31334 0.32880 0.33750 0.35643 0.36760 0.38876 0.40201 0.40516 0.43193 0.44730 0.45293 0.47098 0.48333 0.52341 0.53695 0.53997 0.57580 0.60593 0.60744 0.61860 0.64018 0.64469 0.65381 0.69950 0.71881 0.76153 0.76769 0.78074 0.80085 0.82394 0.83414 0.84591 0.89526 0.91354 0.92886 0.95808 1.01771 1.05117 1.11446 1.14535 1.21476 1.33381 1.55134 1.56579 1.69949 1.70921 5.05200 5.09604 5.21781 7.42612 22.24255 22.41456 22.52705 22.56423 22.64180 22.72794 41.44409 41.45318 41.53143 41.54141 191.69619 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74105 1.22734 0.97779 1.00671 1.10330 0.82695 1.79467 1.79782 1.80484 0.21025 0.20980 0.20925 0.66702 0.70758 0.78946 0.30891 0.41563 0.77619 1.13230 0.85946 0.94848 0.88136 1.14068 1.05908 1.26781 0.36156 0.27084 0.51973 1.13230 0.85946 0.94946 0.87682 1.12725 1.06736 1.27252 0.34629 0.27820 0.51720 1.13245 0.85922 0.97285 0.83717 1.12696 1.25881 1.02485 0.23877 0.40306 0.36433 1.13245 0.85921 0.97336 0.83953 1.13842 1.24448 1.02602 0.25336 0.38397 0.36531 1.17429 0.81405 0.75817 0.35115 0.90129 0.90663 0.83473 -0.12496 -0.24401 0.24131 1.17438 0.81393 0.75451 0.56017 0.89347 0.97582 0.74393 0.01523 0.16967 0.17450 1.17423 0.81399 0.74856 0.59034 0.93945 0.85060 0.87880 0.03288 -0.06946 0.31876 1.17432 0.81403 0.75260 0.75052 0.88231 0.97180 0.79058 0.13795 0.14819 0.26755 1.17453 0.81386 0.80808 0.18553 0.93720 0.80464 0.74719 0.14084 0.11023 0.16029 1.17450 0.81389 0.80665 0.14489 0.93368 0.80757 0.75803 0.13661 0.07716 0.14681 0.50348 0.17484 0.50205 0.18430 0.46871 0.14236 0.46807 0.14045 0.3826 -1.8200 0.0003 1.8597 -75.1744 -62.0201 -69.7638 2.3296 0.0020 0.0006 -6.1883 6.9660 -0.7777 2.3296 0.0020 0.0006 7.7453 -35.2067 -0.0011 14.4023 -86.4461 0.0127 4.9371 -12.2685 -0.0012 -0.0005 -2125.0704 -610.1413 -70.2862 37.7038 0.0476 40.7943 0.0149 0.0059 0.0179 -327.3873 -340.4240 -128.2446 0.0063 0.0069 6.5225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.998400 0.000000 4.065553 5.266754 0.000000 4.695149 2.330610 6.614006 0.000000 3.130400 6.552245 2.335190 7.195452 0.000000 2.645359 2.383748 4.289120 2.437930 4.770850 0.000000 2.660170 2.837699 2.869657 3.756583 3.724922 1.439554 0.000000 1.812821 4.212063 2.371793 4.794173 2.425629 2.358014 1.388466 0.000000 1.770819 3.694443 4.845450 2.949028 4.632574 1.397150 2.365057 2.526440 0.000000 4.063165 1.404511 5.414989 1.253948 6.198842 1.478627 2.597032 3.773217 2.507109 0.000000 2.828840 5.365051 1.404464 6.222293 1.255820 3.786624 2.580410 1.465613 3.953200 5.141755 0.000000 3.714767 2.607524 2.659260 4.174799 4.171880 2.238104 1.090589 2.185440 3.394583 2.924754 2.924212 0.000000 2.506913 4.203465 5.930677 2.801471 5.570489 2.226622 3.412523 3.594328 1.089196 2.843606 4.992419 4.396419 0.000000 5.887443 0.995072 6.223303 2.401902 7.546946 3.243301 3.829535 5.197987 4.452208 1.967156 6.359459 3.570131 4.789724 0.000000 4.785105 6.233346 0.994848 7.607121 2.400655 5.267655 3.857988 3.227159 5.745006 6.409835 1.961981 3.630256 6.820195 7.177617 0.000000 1.9020005 0.5688775 0.4379031 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= 124 124 124 124 124 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 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= 3081 NPrTT= 15818 LenC2= 2815 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -928.948803832613 -928.889479139896 0.059324692717 -929.176759716342 -0.287280576446 -929.155453984867 0.021305731475 -929.254629970086 -0.099175985219 -929.284051416275 -0.029421446189 -929.284589335034 -0.000537918760 -929.284776515387 -0.000187180353 -929.284794785165 -0.000018269778 -929.284796071881 -0.000001286715 -929.284795406624 0.000000665256 -929.284795240883 0.000000165742 -929.284795484974 -0.000000244091 -929.284795518177 -0.000000033203 -929.284795535913 -0.000000017736 -929.284795536618 -0.000000000705 -929.284795536716 -0.000000000098 -929.284795536740 -0.000000000024 -929.284795536740 0.000000000000 -929.284795537 19 9.267748438201e+02 -3.518351149182e+03 9.991116634204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50533100e-01 -7.16025090e-01 1.15130960e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 -0.028813710 0.052565000 0.000005851 -0.007667519 -0.030054851 0.000006632 0.007009692 -0.029889750 0.000005415 0.054044765 0.047341423 -0.000017399 -0.052402755 0.050289151 -0.000001109 0.004466368 -0.015299595 0.000006511 0.013893056 -0.011369511 0.000000706 -0.004651869 -0.015659899 0.000000760 0.020181984 0.000494892 -0.000014296 -0.034591173 -0.027964838 0.000015517 0.029833764 -0.034749546 -0.000009684 -0.001763848 0.000195167 0.000000640 -0.000623451 0.002830969 0.000001561 -0.002197329 0.005452820 -0.000001861 0.003282025 0.005818569 0.000000755 0.054044765 0.021783107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.299874674736 -929.299915459802 -0.000040785066 -929.299891969941 0.000023489862 -929.299927531960 -0.000035562020 -929.299929768682 -0.000002236722 -929.299929860700 -0.000000092017 -929.299929907902 -0.000000047203 -929.299929910326 -0.000000002424 -929.299929910670 -0.000000000344 -929.299929910768 -0.000000000098 -929.299929910767 0.000000000000 -929.299929911 11 9.259717359003e+02 -3.492160061308e+03 9.865195067110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 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 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 -88.157339 -18.824699 -18.823933 -18.779972 -18.779520 -10.058770 -10.056461 -9.971787 -9.970240 -9.957707 -9.949391 -7.758433 -5.780127 -5.775183 -5.770535 -1.029386 -1.029251 -0.950072 -0.949765 -0.847687 -0.730508 -0.716568 -0.629663 -0.612230 -0.542700 -0.520333 -0.495249 -0.458971 -0.423899 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15.954217 15.953899 18.392670 17.455029 17.461220 17.470262 2.504594 2.508620 2.842015 2.846469 1.727740 1.889253 1.882253 1.816300 1.934287 1.730388 1.838691 1.525333 1.902904 2.399680 2.235715 1.379592 1.575635 1.712423 1.591041 2.271976 1.479436 2.337766 2.099295 2.363806 2.390803 1.693911 2.475557 1.484424 2.474043 1.896698 2.060883 2.122014 2.259556 2.250753 1.567597 1.797131 1.932022 1.560305 2.144712 2.635409 1.780781 1.993845 1.879904 1.691897 1.431366 1.797743 1.255909 1.234410 1.349421 1.977724 1.439157 1.506563 1.348334 2.445860 2.079985 1.578646 2.302920 2.209894 2.574302 1.519984 2.128933 2.285296 2.749068 3.296569 2.419101 2.633214 2.564774 2.755748 2.364920 2.253601 2.698796 2.627259 2.686478 2.370981 2.488052 2.778650 2.648780 3.035417 2.602196 2.863040 2.725684 2.942054 2.830207 2.786789 2.639869 3.047826 3.074755 2.984668 2.833443 3.099074 2.652443 2.859028 4.822261 4.823747 5.192021 5.188753 13.835741 13.888579 13.871045 29.788193 57.411592 57.412127 57.394061 57.397709 57.395148 57.388933 105.854588 105.853592 105.841964 105.841739 495.282922 9.259717359003D+02 PT281.200S 2018-02-12T22:43:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C H H H H 0.425450 -0.441279 -0.426861 -0.218480 -0.216105 0.387357 -0.275630 -0.278145 -0.689844 0.117610 0.200194 0.321674 0.313653 0.388926 0.391481 0.00000 -10.05877 -10.05646 -9.97179 -9.97024 -9.95771 -9.94939 -7.75843 -5.78013 -5.77518 -5.77054 -1.02939 -1.02925 -0.95007 -0.94976 -0.84769 -0.73051 -0.71657 -0.62966 -0.61223 -0.54270 -0.52033 -0.49525 -0.45897 -0.42390 -0.42238 -0.42163 -0.41091 -0.39463 -0.38863 -0.35904 -0.35724 -0.35288 -0.33914 -0.29038 -0.28835 -0.26365 -0.25374 -0.24931 -0.24684 -0.11837 -0.09470 -0.03001 -0.00104 0.01834 0.02857 0.04140 0.04232 0.09959 0.12820 0.13580 0.14204 0.17692 0.19477 0.21410 0.22829 0.23306 0.23395 0.26233 0.27619 0.29656 0.31357 0.32488 0.33756 0.34786 0.36301 0.38675 0.39265 0.40376 0.42014 0.44436 0.44892 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74110 1.22726 0.97882 1.00626 1.10740 0.85161 1.79312 1.79600 1.80529 0.21074 0.21038 0.20948 0.64269 0.67952 0.78987 0.33170 0.44404 0.80203 1.13237 0.85937 0.95373 0.89345 1.12408 1.05121 1.26807 0.34579 0.28563 0.51841 1.13237 0.85938 0.95453 0.88936 1.11712 1.05173 1.27472 0.33921 0.28740 0.51783 1.13255 0.85914 0.97714 0.85766 1.12927 1.21938 1.02252 0.27203 0.39487 0.37692 1.13255 0.85913 0.97775 0.85999 1.13554 1.20914 1.02346 0.28048 0.38416 0.37862 1.17433 0.81409 0.75853 0.36133 0.89582 0.90027 0.82952 -0.14924 -0.24667 0.23861 1.17440 0.81395 0.75554 0.56858 0.89176 0.97103 0.73942 0.01650 0.15246 0.18315 1.17436 0.81401 0.74547 0.61022 0.92508 0.81492 0.86317 0.01120 -0.04011 0.31393 1.17443 0.81402 0.75145 0.77433 0.86143 0.95964 0.76834 0.14501 0.14538 0.26815 1.17463 0.81389 0.80572 0.23852 0.92141 0.79101 0.73236 0.13618 0.10135 0.17281 1.17460 0.81392 0.80415 0.21108 0.91754 0.79253 0.74232 0.13046 0.06388 0.16095 0.50304 0.18126 0.50142 0.19235 0.47138 0.13922 0.47135 0.13744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C H H H H 0.372687 -0.432114 -0.423648 -0.241490 -0.240838 0.423406 -0.266790 -0.232269 -0.662186 0.112127 0.188560 0.315708 0.306229 0.389403 0.391215 0.00000 1.97232486e-01 -7.57322827e-01 8.32354140e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5013 -1.9249 0.0002 1.9891 -75.1606 -62.5565 -70.4426 2.1454 -0.0014 -0.0005 -5.7741 6.8301 -1.0560 2.1454 -0.0014 -0.0005 13.1222 -34.3770 0.0037 13.3752 -89.6748 0.0083 5.4591 -13.2236 0.0028 0.0033 -2167.5220 -648.1275 -71.6529 35.4642 -0.0653 44.5663 0.0166 -0.0284 0.0216 -345.4242 -351.9216 -134.8965 -0.0064 -0.0211 7.9360 0 -929.2999299 9.957E-9 2.602E-4 -4.292875,5.0779955,-0.7851205,1.5950833,-0.0010519,-0.0003516 C01 [X(C6H4O4S1)] 0.1972325 -0.7573228 0.0000832 @ 0.000168252 -0.000010057 -0.000005112 0.000154597 0.000673425 0.000009607 -0.000316927 0.000372298 -0.000019890 -0.000308979 -0.000290815 0.000013659 0.000242192 -0.000446218 -0.000026889 0.000205033 0.000310889 0.000012307 -0.000037315 0.000286194 -0.000003862 -0.000483622 -0.000840506 -0.000017614 0.000157536 -0.000088215 0.000001954 0.000138432 -0.000383422 -0.000035518 0.000301066 0.000583065 0.000071547 0.000007353 0.000046131 -0.000000305 -0.000099511 0.000034660 0.000000929 -0.000103601 -0.000056128 0.000000832 -0.000024507 -0.000191299 -0.000001643 168.12679999999995 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255851 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H4O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.12679999999995 0 1 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23821.inp" -scrdir="/scratch/" chk=000255851-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 000255851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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| 0.000872 0.000268 0.007109 0.002283 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.434109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.3689149039 126 292 126 44 44 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 0 168.12679999999995 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.998400 0.000000 4.065552 5.266755 0.000000 4.695148 2.330610 6.614006 0.000000 3.130400 6.552245 2.335190 7.195452 0.000000 2.645359 2.383749 4.289121 2.437929 4.770849 0.000000 2.660170 2.837699 2.869657 3.756583 3.724922 1.439555 0.000000 1.812820 4.212064 2.371793 4.794173 2.425629 2.358015 1.388467 0.000000 1.770819 3.694442 4.845450 2.949027 4.632574 1.397149 2.365057 2.526440 0.000000 4.063165 1.404511 5.414990 1.253947 6.198842 1.478628 2.597033 3.773218 2.507109 0.000000 2.828840 5.365052 1.404465 6.222292 1.255820 3.786623 2.580410 1.465613 3.953200 5.141755 0.000000 3.714766 2.607525 2.659260 4.174799 4.171880 2.238104 1.090588 2.185440 3.394582 2.924755 2.924211 0.000000 2.506912 4.203465 5.930677 2.801471 5.570488 2.226621 3.412522 3.594327 1.089196 2.843606 4.992418 4.396418 0.000000 5.887443 0.995072 6.223303 2.401903 7.546946 3.243302 3.829535 5.197988 4.452208 1.967157 6.359459 3.570132 4.789725 0.000000 4.785105 6.233347 0.994848 7.607121 2.400654 5.267656 3.857989 3.227159 5.745006 6.409836 1.961981 3.630256 6.820195 7.177618 0.000000 C6H4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.12679999999995 AuxInfo=1/0/N:7,9,6,8,10,11,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,10.1/rA:15SOOO1O1C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s7;s1s6;s2s4s6;s3s5s8;s7;s9;s2;s3;/rC:;;;;;;;;;;;;;;; 1.9020008 0.5688775 0.4379032 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= 3081 NPrTT= 15818 LenC2= 2815 LenP2D= 9836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.46D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -928.958576930010 -928.805705313815 0.152871616194 -929.129399842413 -0.323694528598 -929.062821068874 0.066578773539 -929.273920444728 -0.211099375854 -929.297357756066 -0.023437311339 -929.299433947605 -0.002076191538 -929.299810079691 -0.000376132086 -929.299861116944 -0.000051037252 -929.299864365491 -0.000003248548 -929.299865394701 -0.000001029210 -929.299920635169 -0.000055240468 -929.299920636896 -0.000000001728 -929.299920609315 0.000000027581 -929.299920721936 -0.000000112621 -929.299920732108 -0.000000010172 -929.299920732784 -0.000000000676 -929.299920732836 -0.000000000051 -929.299920732853 -0.000000000017 -929.299920732848 0.000000000005 -929.299920733 20 9.259717476754e+02 -3.492160127545e+03 9.865195442328e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040867. 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= 8001 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= 7.52D-15 2.08D-09 XBig12= 3.81D+02 1.07D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.52D-15 2.08D-09 XBig12= 1.99D+02 3.58D+00. 45 vectors produced by pass 2 Test12= 7.52D-15 2.08D-09 XBig12= 1.12D+00 1.74D-01. 45 vectors produced by pass 3 Test12= 7.52D-15 2.08D-09 XBig12= 1.38D-03 5.68D-03. 43 vectors produced by pass 4 Test12= 7.52D-15 2.08D-09 XBig12= 5.66D-07 9.66D-05. 13 vectors produced by pass 5 Test12= 7.52D-15 2.08D-09 XBig12= 3.50D-11 7.44D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 2.08D-09 XBig12= 7.69D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.264 -0.437 103.634 -0.003 0.004 36.167 301.000 -11.213 240.435 -0.006 0.010 51.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT370S 2018-02-12T22:45:41.000+01:00 -88.15734 -18.82470 -18.82393 -18.77997 -18.77952 -10.05877 -10.05646 -9.97179 -9.97024 -9.95771 -9.94939 -7.75843 -5.78013 -5.77518 -5.77053 -1.02939 -1.02925 -0.95007 -0.94977 -0.84769 -0.73051 -0.71657 -0.62966 -0.61223 -0.54270 -0.52033 -0.49525 -0.45897 -0.42390 -0.42238 -0.42163 -0.41091 -0.39463 -0.38863 -0.35904 -0.35724 -0.35288 -0.33914 -0.29038 -0.28835 -0.26365 -0.25374 -0.24932 -0.24684 -0.11837 -0.09470 -0.03001 -0.00104 0.01833 0.02857 0.04140 0.04232 0.09960 0.12819 0.13580 0.14204 0.17691 0.19477 0.21410 0.22829 0.23306 0.23394 0.26232 0.27618 0.29656 0.31357 0.32487 0.33757 0.34787 0.36301 0.38675 0.39265 0.40376 0.42013 0.44435 0.44892 0.45308 0.47211 0.50156 0.50561 0.53850 0.56048 0.58721 0.59157 0.61202 0.63398 0.63459 0.64560 0.68802 0.71823 0.75490 0.76302 0.77803 0.79142 0.82245 0.83384 0.83673 0.88158 0.90708 0.92393 0.95154 1.01650 1.04661 1.09847 1.12701 1.20824 1.32148 1.55834 1.56769 1.68799 1.69452 5.05054 5.08509 5.19078 7.40165 22.23064 22.40619 22.51312 22.55086 22.62353 22.71331 41.43777 41.44397 41.52094 41.52747 191.66112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C H H H H 0.372714 -0.432119 -0.423647 -0.241479 -0.240838 0.423430 -0.266804 -0.232344 -0.662175 0.112113 0.188595 0.315705 0.306230 0.389409 0.391211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O C C C C C C 0.372714 -0.042710 -0.032436 -0.241479 -0.240838 0.423430 0.048901 -0.232344 -0.355944 0.112113 0.188595 0.00000 -2.22120070e-01 7.50388284e-01 8.40143747e-05 1.44264308e+02 -4.37163088e-01 1.03634128e+02 -2.53701365e-03 3.88628772e-03 3.61673283e+01 -2.3395 -0.0020 0.0005 0.0021 9.2372 9.6295 64.6373 73.9537 112.6280 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 64.6190 73.9262 112.6279 134.5867 203.6279 211.6097 319.1301 360.0074 420.4977 439.3423 516.7511 533.7866 574.5547 589.7052 622.7085 623.5883 684.4259 712.9464 725.6187 813.2176 826.0386 900.3228 927.4080 966.0685 1043.2803 1096.7548 1154.1011 1185.1005 1287.1546 1310.7743 1388.0178 1474.1872 1544.1785 1641.2539 1651.7660 3215.0500 3234.1264 3529.2559 3532.3126 10.8414 15.4827 8.5515 5.6405 8.2103 6.2281 11.3449 9.6642 12.3914 4.6325 7.3264 1.9498 1.2611 5.1609 4.4687 1.4920 5.8188 7.3879 3.5043 5.4124 1.5432 8.1288 1.4401 7.0402 2.4538 1.4678 1.5710 1.3988 2.1782 3.1412 6.8796 9.1894 7.3512 8.7470 8.9466 1.0960 1.0957 1.0643 1.0644 0.0267 0.0499 0.0639 0.0602 0.2006 0.1643 0.6807 0.7380 1.2909 0.5268 1.1527 0.3273 0.2453 1.0574 1.0209 0.3418 1.6060 2.2125 1.0871 2.1089 0.6204 3.8822 0.7298 3.8713 1.5736 1.0402 1.2328 1.1575 2.1263 3.1798 7.8091 11.7664 10.3276 13.8823 14.3815 6.6748 6.7525 7.8102 7.8245 0.2042 1.5322 0.5665 0.9875 3.4367 0.1172 5.1024 3.4462 10.8705 6.5235 8.4962 133.3533 37.7468 49.1094 53.3557 108.0159 2.2420 65.2669 48.9238 34.2739 23.5640 12.5488 22.5196 225.6000 178.9120 164.3740 155.9270 0.9829 39.3390 57.1318 36.8284 120.4210 13.2984 591.3804 94.8491 8.2861 8.0751 50.8547 57.1936 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.50 0.00 0.00 -0.39 0.00 0.00 -0.44 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.46 0.00 0.00 -0.37 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 0.45 0.00 0.00 0.68 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 -0.15 0.00 0.33 0.08 0.00 -0.36 0.07 0.00 -0.06 0.24 0.00 0.08 0.27 0.00 0.01 -0.14 0.00 0.01 -0.16 0.00 0.01 -0.15 0.00 -0.01 -0.14 0.00 0.07 0.05 0.00 -0.07 0.05 0.00 0.02 -0.16 0.00 0.00 -0.15 0.00 0.38 0.25 0.00 -0.42 0.26 0.00 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 -0.42 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.58 0.00 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