Gaussian 09 GINC-KIMIK2029 CBGUSER 000262400 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.1454 0 1 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17885.inp" -scrdir="/scratch/" chk=000262400.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 000262400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 7 7 8 8 9 11 11 11 6 11 10 18 10 6 9 6 7 10 8 12 9 13 14 15 16 17 1.7457 1.8035 1.3786 0.9955 1.2131 1.3574 1.358 1.4161 1.4034 1.4646 1.3946 1.0942 1.4082 1.0873 1.098 1.0975 1.0975 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 6 6 6 7 1 1 4 5 5 8 7 7 9 4 4 8 2 2 3 1 1 1 15 15 16 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 18 9 7 10 10 4 5 5 8 12 12 9 13 13 8 14 14 3 5 5 15 16 17 16 17 17 104.1558 111.9843 117.7625 118.5245 117.4646 124.0109 120.5921 116.6237 122.7842 119.0447 119.5625 121.3928 118.9102 120.7877 120.3022 122.9739 115.7932 121.2329 120.0291 112.6131 127.3577 111.9528 111.9582 107.8004 107.3079 108.8834 108.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 18 18 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 7 7 13 13 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 11 11 11 10 10 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 4 5 15 16 17 3 5 1 5 8 14 1 4 1 4 8 12 8 12 2 3 2 3 9 13 9 13 4 14 4 14 0.0324 -179.9757 60.402 -60.1528 -179.8687 0.0083 179.9992 179.9969 0.0055 0.0081 -179.9931 179.9938 -0.0145 -0.0148 179.9769 0.0098 -179.9878 -179.981 0.0214 -179.9801 0.01 0.0108 -179.9991 0.0027 -179.9968 -179.9997 0.0008 -0.0122 179.989 179.9872 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3372 LenP2D= 11643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.01095 0.01233 0.01731 0.01810 0.01960 0.01974 0.02041 0.02074 0.02082 0.02113 0.02201 0.05889 0.09806 0.10214 0.10456 0.15756 0.16000 0.16001 0.16005 0.16036 0.16244 0.19798 0.21760 0.22922 0.24781 0.24938 0.25063 0.26035 0.28017 0.33518 0.33889 0.33956 0.33963 0.34400 0.34740 0.35273 0.37453 0.41287 0.43395 0.44496 0.45237 0.47933 0.49378 0.52110 0.52497 0.54630 0.86851 RFO step: Lambda=-8.00188927D-07. 1 2 0.00100230 0.00000094 0.00000126 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44498 3.56618 2.66305 1.87922 2.37319 2.57866 2.56872 2.71755 2.68250 2.79373 2.65976 2.06524 2.67099 2.06572 2.07165 2.07551 2.07550 2.08226 1.73694 1.88945 2.08064 2.05785 2.12777 2.09756 2.03774 2.12385 2.12160 2.09840 2.06407 2.12072 2.05552 2.12247 2.10519 2.15235 2.01872 2.11211 2.11351 1.96478 2.20490 1.92217 1.92196 1.82419 1.91404 1.93993 1.94006 -0.00204 3.14004 1.05896 -1.05406 -3.13917 -0.00082 -3.14098 -3.14114 -0.00003 0.00045 -3.14137 3.14079 -0.00030 -0.00104 3.14106 0.00022 -3.14147 -3.14115 0.00035 3.14121 0.00114 -0.00062 -3.14069 0.00016 -3.14133 -3.14133 0.00036 -0.00052 3.14132 3.14097 -0.00038 -0.00026 -0.00009 0.00000 -0.00007 -0.00015 0.00000 -0.00004 0.00009 -0.00007 0.00006 -0.00003 0.00004 0.00009 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00018 0.00005 -0.00005 0.00005 -0.00009 0.00004 0.00017 -0.00016 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00006 0.00001 0.00031 -0.00020 -0.00011 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00123 0.00023 0.00001 0.00015 0.00006 -0.00002 0.00001 -0.00016 0.00007 0.00009 0.00005 0.00008 0.00003 0.00000 0.00010 0.00010 0.00010 0.00005 -0.00007 -0.00012 0.00017 -0.00037 0.00020 0.00016 -0.00012 -0.00004 -0.00007 0.00004 0.00003 -0.00008 -0.00011 0.00019 0.00015 -0.00016 0.00002 0.00039 -0.00011 -0.00029 0.00053 0.00054 0.00030 -0.00053 -0.00039 -0.00040 0.00009 0.00010 -0.00007 -0.00011 -0.00010 0.00057 -0.00061 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00056 -0.00068 0.00058 -0.00067 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00086 0.00019 -0.00032 -0.00018 -0.00046 0.00000 -0.00006 0.00037 0.00000 0.00022 -0.00017 0.00004 0.00003 0.00005 -0.00005 -0.00003 -0.00002 -0.00005 0.00065 0.00049 0.00004 -0.00008 0.00028 -0.00020 0.00031 -0.00025 -0.00006 0.00003 0.00013 -0.00016 0.00009 -0.00008 -0.00001 -0.00003 -0.00011 0.00013 0.00071 -0.00080 0.00009 -0.00009 -0.00018 0.00008 0.00003 0.00009 0.00008 0.00138 0.00093 0.00026 0.00041 0.00036 0.00013 -0.00008 -0.00033 0.00012 -0.00005 -0.00004 0.00036 -0.00011 0.00041 -0.00006 0.00001 0.00004 -0.00003 -0.00001 0.00045 0.00023 0.00050 0.00028 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00120 -0.00103 -0.00009 -0.00017 -0.00031 0.00006 -0.00008 0.00038 -0.00016 0.00028 -0.00008 0.00008 0.00011 0.00008 -0.00005 0.00007 0.00008 0.00005 0.00070 0.00042 -0.00008 0.00009 -0.00009 0.00000 0.00047 -0.00037 -0.00010 -0.00004 0.00017 -0.00013 0.00001 -0.00019 0.00018 0.00012 -0.00027 0.00015 0.00110 -0.00091 -0.00019 0.00044 0.00036 0.00038 -0.00050 -0.00030 -0.00032 0.00146 0.00102 0.00019 0.00029 0.00027 0.00070 -0.00069 -0.00033 0.00011 -0.00005 -0.00004 0.00039 -0.00008 0.00045 -0.00001 -0.00002 0.00004 -0.00008 -0.00002 0.00102 -0.00045 0.00108 -0.00039 0.00008 0.00005 0.00002 -0.00001 -0.00005 -0.00006 -0.00001 -0.00003 3.44377 3.56515 2.66297 1.87904 2.37289 2.57872 2.56863 2.71792 2.68234 2.79401 2.65968 2.06532 2.67110 2.06580 2.07160 2.07558 2.07557 2.08231 1.73764 1.88987 2.08056 2.05794 2.12768 2.09757 2.03821 2.12348 2.12150 2.09836 2.06424 2.12059 2.05553 2.12228 2.10537 2.15248 2.01845 2.11225 2.11461 1.96387 2.20470 1.92261 1.92232 1.82457 1.91354 1.93963 1.93974 -0.00057 3.14107 1.05914 -1.05377 -3.13890 -0.00012 3.14152 -3.14146 0.00008 0.00040 -3.14141 3.14117 -0.00037 -0.00059 3.14105 0.00020 -3.14143 -3.14123 0.00033 -3.14096 0.00069 0.00046 -3.14108 0.00024 -3.14128 -3.14131 0.00035 -0.00056 3.14126 3.14096 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000074 0.003176 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.572710e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 5 5 5 7 7 8 8 9 11 11 11 6 11 10 18 10 6 9 6 7 10 8 12 9 13 14 15 16 17 1.823 1.8871 1.4092 0.9944 1.2558 1.3646 1.3593 1.4381 1.4195 1.4784 1.4075 1.0929 1.4134 1.0931 1.0963 1.0983 1.0983 1.1019 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 6 10 6 6 6 7 1 1 4 5 5 8 7 7 9 4 4 8 2 2 3 1 1 1 15 15 16 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 18 9 7 10 10 4 5 5 8 12 12 9 13 13 8 14 14 3 5 5 15 16 17 16 17 17 99.5194 108.2573 119.2119 117.9062 121.9122 120.1815 116.7539 121.6875 121.5586 120.2295 118.2624 121.5081 117.7729 121.6085 120.6186 123.3208 115.6644 121.0147 121.0952 112.5735 126.3312 110.1325 110.1203 104.5182 109.6663 111.1496 111.1574 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 11 11 6 6 6 18 18 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 7 7 13 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 6 6 11 11 11 10 10 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 4 5 15 16 17 3 5 1 5 8 14 1 4 1 4 8 12 8 12 2 3 2 3 9 13 9 13 4 14 4 -0.1166 179.9113 60.6738 -60.3932 -179.8612 -0.0469 180.0351 -179.9738 -0.0017 0.0257 -179.9873 179.9538 -0.0169 -0.0596 179.9697 0.0125 -179.9929 -179.9744 0.0203 -180.022 0.0652 -0.0357 -179.9485 0.0093 -179.9847 -179.9851 0.0208 -0.0296 179.9842 179.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.1454 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.264285 0.000000 2.501872 2.246348 0.000000 2.702170 4.800360 4.226085 0.000000 2.695972 2.366124 2.402721 2.435006 0.000000 1.745694 3.661600 2.868758 1.357366 1.416068 0.000000 4.004108 2.781870 3.666219 2.822713 1.403393 2.423380 0.000000 4.501528 4.175411 4.813395 2.430837 2.411376 2.756787 1.394584 0.000000 3.949515 4.977428 4.998703 1.358001 2.756722 2.324620 2.413888 1.408239 0.000000 2.885688 1.378613 1.213107 3.734505 1.464646 2.462423 2.532619 3.785392 4.217598 0.000000 1.803498 6.008510 4.297387 2.935481 4.128933 2.799996 5.216589 5.281386 4.283099 4.636601 0.000000 4.859739 2.452461 3.987456 3.916793 2.163767 3.418106 1.094162 2.175256 3.419433 2.774905 6.215663 0.000000 5.588555 4.848442 5.783709 3.403820 3.405790 3.843441 2.163154 1.087261 2.170337 4.687730 6.311166 2.521057 0.000000 4.787238 6.060511 6.063625 2.085072 3.854184 3.299446 3.419975 2.189157 1.098042 5.313553 4.770417 4.346914 2.526183 0.000000 2.436614 6.389745 4.847487 2.863396 4.382589 3.028651 5.322962 5.216714 4.116618 5.055449 1.097516 6.353786 6.189736 4.466365 0.000000 2.436709 6.389298 4.848054 2.859495 4.381153 3.026596 5.320866 5.213628 4.112693 5.055136 1.097548 6.352065 6.186530 4.461824 1.768019 0.000000 2.380053 6.627638 4.679852 4.024868 4.984673 3.751437 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-0.15355 0.40016 0.06971 0.00070 -0.21051 -0.00077 0.62799 0.00015 0.26834 -0.16215 -0.03844 -0.00043 0.03561 0.34456 0.00065 0.21826 0.12372 0.00005 -0.19045 0.63759 -0.09071 0.00034 0.06820 0.26473 0.06198 -0.21917 0.09380 -0.00119 0.08955 -0.00420 0.05524 0.00137 -0.00083 -0.23132 0.06436 -0.70410 -0.26672 0.00905 0.22161 -1.55424 0.04901 0.89191 -0.19755 0.02748 -0.34292 0.61164 0.67822 -0.01897 -0.65568 0.54153 -0.28281 -0.03941 0.16767 -0.13616 0.06580 0.16839 -0.13993 0.31083 0.00000 -0.00569 0.04280 -0.04200 -0.02627 -0.04272 0.06810 -0.01863 -0.04008 0.02704 -0.02306 -0.00324 -0.00688 -0.00155 -0.00863 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74109 1.22726 0.97876 1.00627 1.09843 0.82088 1.79403 1.79337 1.80834 0.21077 0.21139 0.20930 0.65562 0.63905 0.82611 0.38009 0.35793 0.86673 1.13229 0.85946 0.94704 0.88099 0.99164 1.20533 1.27286 0.20965 0.42497 0.51970 1.13248 0.85916 0.97448 0.85052 1.30554 1.07610 1.02441 0.43279 0.18497 0.36967 1.15970 0.83036 0.88190 0.74629 1.12543 0.96331 0.85372 0.20860 -0.09229 0.28933 1.17423 0.81396 0.75142 0.40989 0.89443 0.92139 0.83736 -0.16114 -0.16523 0.22307 1.17432 0.81387 0.74741 0.70558 0.91602 0.89982 0.78581 0.18794 0.01920 0.26066 1.17442 0.81401 0.76233 0.52048 0.96852 0.92263 0.71495 0.14044 0.01563 0.20153 1.17434 0.81416 0.75397 0.49473 0.91162 0.94840 0.77940 -0.10068 0.15395 0.25215 1.17445 0.81414 0.77373 0.49393 0.96356 0.87737 0.73253 0.16636 0.14172 0.21244 1.17450 0.81383 0.80518 0.18819 0.85227 0.88943 0.75742 0.09600 0.11521 0.16542 1.17417 0.81433 0.72536 0.80346 0.83452 0.94786 0.96254 0.11845 0.22507 0.26768 0.51000 0.20355 0.51550 0.24561 0.51494 0.23871 0.50635 0.21995 0.50631 0.21989 0.50666 0.24404 0.46933 0.14524 -0.4198 2.2760 -0.1937 2.3225 -60.7745 -66.5540 -72.6984 -1.9578 0.3808 -0.1836 5.9011 0.1216 -6.0228 -1.9578 0.3808 -0.1836 -68.0982 69.9019 -37.7666 13.1262 -3.6843 -10.4726 -10.0813 10.3175 -14.2186 -2.5593 -1031.3270 -1125.9343 -105.2676 109.1493 -28.5858 17.5700 46.2131 -23.7554 56.0463 -359.8311 -223.2875 -235.5303 12.3578 0.8787 19.3438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.597782 0.000000 2.847837 2.321871 0.000000 2.724892 4.846779 4.351761 0.000000 2.854039 2.402293 2.441852 2.446249 0.000000 1.823004 3.753149 2.989907 1.364569 1.438063 0.000000 4.151588 2.733994 3.692236 2.818102 1.419516 2.448238 0.000000 4.623535 4.141117 4.887107 2.440555 2.451090 2.801723 1.407487 0.000000 4.004339 4.979130 5.100190 1.359306 2.780880 2.349524 2.415112 1.413427 0.000000 3.190949 1.409228 1.255840 3.801586 1.478379 2.549769 2.512115 3.803305 4.259229 0.000000 1.887142 6.318126 4.731663 2.823488 4.227434 2.832412 5.243760 5.228666 4.148792 4.942323 0.000000 5.015631 2.324809 3.954537 3.910708 2.163003 3.435203 1.092879 2.187053 3.423127 2.698739 6.263231 0.000000 5.714973 4.790167 5.849944 3.419593 3.452259 3.894108 2.188316 1.093133 2.183250 4.697561 6.239903 2.551571 0.000000 4.805045 6.055022 6.168103 2.083339 3.876247 3.316473 3.422337 2.190061 1.096270 5.354381 4.559095 4.354679 2.535045 0.000000 2.488851 6.586290 5.192214 2.713905 4.402079 3.011224 5.261429 5.081684 3.920225 5.265069 1.098311 6.305267 6.031637 4.200221 0.000000 2.488681 6.582922 5.189872 2.711196 4.398768 3.008411 5.257857 5.078250 3.917116 5.261837 1.098305 6.301583 6.028291 4.197513 1.795686 0.000000 2.412058 7.008355 5.165064 3.917344 5.101319 3.779083 6.224219 6.302150 5.249403 5.602675 1.101885 7.205748 7.327058 5.646591 1.814866 1.814945 0.000000 5.040978 0.994438 2.372982 5.685296 3.251147 4.495552 3.724605 5.132092 5.924727 1.962880 6.859723 3.287523 5.780081 7.009678 7.193201 7.190068 7.436609 0.000000 1.2170214 0.9254782 0.5274901 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3347 LenP2D= 11511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.30D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.288181991611 -873.276350223659 0.011831767951 -873.450381620436 -0.174031396776 -873.414222143061 0.036159477375 -873.509911714916 -0.095689571855 -873.514341418125 -0.004429703209 -873.514832804069 -0.000491385944 -873.514905365169 -0.000072561100 -873.514915035493 -0.000009670323 -873.514902587659 0.000012447833 -873.514902212445 0.000000375214 -873.514902765884 -0.000000553439 -873.514902838132 -0.000000072248 -873.514902853957 -0.000000015826 -873.514902854246 -0.000000000288 -873.514902854281 -0.000000000035 -873.514902854286 -0.000000000005 -873.514902854294 -0.000000000008 -873.514902854 18 8.709674250095e+02 -3.423909488967e+03 9.962779783980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65150772e-01 8.95448511e-01 -7.62031539e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004784697 -0.039859330 0.003128094 -0.022766337 0.020649717 -0.002217705 -0.000793204 -0.064036250 0.005147061 0.008468519 0.002465192 0.000040264 -0.004659324 -0.001145342 -0.000002215 0.005566000 0.012150207 -0.000893356 -0.011443717 0.001524734 -0.000404667 0.004480705 0.010611516 -0.000756415 0.005090964 -0.001270887 0.000202393 -0.014867305 0.051515512 -0.004514177 0.032879319 0.006544985 0.000251329 0.000222539 -0.001272804 0.000093220 0.000488117 0.004408126 -0.000338040 -0.001230194 -0.000549193 0.000014730 0.000795110 0.001400233 0.002279795 0.000925530 0.001008801 -0.002397046 -0.003704385 -0.003435932 0.000187359 0.005332359 -0.000709287 0.000179376 0.064036250 0.014520593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.532967153144 -873.533069808918 -0.000102655773 -873.533069646755 0.000000162163 -873.533069898286 -0.000000251531 -873.533099864515 -0.000029966230 -873.533099702082 0.000000162433 -873.533099967990 -0.000000265908 -873.533100055327 -0.000000087337 -873.533100091314 -0.000000035987 -873.533100092143 -0.000000000829 -873.533100092174 -0.000000000031 -873.533100092200 -0.000000000026 -873.533100092 12 8.702746586984e+02 -3.390715795569e+03 9.800876204199e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098095 -18.815250 -18.772690 -14.015805 -10.045089 -9.986573 -9.958684 -9.948937 -9.941124 -9.928780 -9.912781 -7.698586 -5.721774 -5.715973 -5.708747 -1.021102 -0.940879 -0.888764 -0.759267 -0.745798 -0.694763 -0.630088 -0.605915 -0.568612 -0.547710 -0.484628 -0.460784 -0.445422 -0.417471 -0.410445 -0.405161 -0.383952 -0.380340 -0.362923 -0.362161 -0.351065 -0.334022 -0.294868 -0.285045 -0.279184 -0.267538 -0.235339 -0.222011 -0.202282 -0.104618 -0.067340 -0.015059 0.009609 0.028719 0.035792 0.084943 0.104584 0.117802 0.121600 0.131338 0.147074 0.169782 0.175353 0.180011 0.194663 0.204687 0.235602 0.241211 0.250152 0.255765 0.264464 0.285215 0.285414 0.304668 0.313519 0.328192 0.339251 0.345170 0.367387 0.369273 0.378262 0.390328 0.394576 0.412128 0.423653 0.459116 0.473035 0.485851 0.509968 0.549365 0.579148 0.591552 0.593650 0.609111 0.623650 0.641641 0.657603 0.673084 0.685119 0.737968 0.778741 0.784769 0.813500 0.819030 0.867232 0.876127 0.914446 0.950431 0.959708 0.989901 1.030808 1.073138 1.075157 1.090216 1.131783 1.152237 1.214651 1.279126 1.358289 1.465458 1.592377 1.715530 5.119165 5.155044 5.259281 7.450216 22.275476 22.451288 22.537284 22.559298 22.578494 22.651822 22.710817 31.522329 41.457235 41.537608 191.705880 121.096058 29.116276 29.116931 22.045487 15.956526 15.955491 15.955738 15.953756 15.954652 15.954811 15.956129 18.393473 17.453579 17.462433 17.472689 2.501026 2.844446 1.842965 1.730828 1.818167 1.808484 1.717917 1.635248 1.742646 1.888530 1.469180 1.516139 1.613935 2.293381 1.368313 1.407642 1.359826 1.159845 1.177492 1.426829 1.884586 1.865351 1.922972 1.887867 1.616479 1.551475 2.498678 1.936633 1.806419 1.819321 1.710135 2.021222 2.036544 2.399497 1.705254 2.030065 1.424983 1.379106 1.127940 1.899084 2.129994 0.936178 1.233797 1.416605 1.475594 1.586206 1.240293 1.232123 1.542720 1.347129 1.799840 1.301940 1.804591 1.345837 1.593661 1.397675 1.815995 1.808887 1.399781 2.345680 2.295722 1.561863 1.789470 2.120515 2.311696 1.569296 2.632196 3.034451 2.361670 2.607389 2.912801 2.597260 2.713623 2.350491 2.522576 2.170331 2.663578 2.341928 2.733858 2.207352 2.663373 2.634876 2.919688 2.698162 2.873673 2.848326 2.795985 2.966326 2.875146 2.927180 2.841307 2.827647 2.535857 2.875753 2.651296 3.124795 2.650839 2.875922 3.219275 3.686755 4.829782 5.193845 13.839005 13.878577 13.868256 29.776253 57.409212 57.406528 57.400478 57.392964 57.399657 57.395469 57.384806 80.070397 105.853182 105.841464 495.266585 8.702746586984D+02 PT558.300S Wed Mar 7 14:34:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.374577 -0.443935 -0.210121 0.033669 0.300618 -0.510629 -0.234928 -0.182037 -0.350228 0.142541 -0.873431 0.286445 0.238887 0.246345 0.273695 0.273801 0.249305 0.385426 0.00000 -9.98657 -9.95868 -9.94894 -9.94112 -9.92878 -9.91278 -7.69859 -5.72177 -5.71597 -5.70875 -1.02110 -0.94088 -0.88876 -0.75927 -0.74580 -0.69476 -0.63009 -0.60592 -0.56861 -0.54771 -0.48463 -0.46078 -0.44542 -0.41747 -0.41045 -0.40516 -0.38395 -0.38034 -0.36292 -0.36216 -0.35107 -0.33402 -0.29487 -0.28504 -0.27918 -0.26754 -0.23534 -0.22201 -0.20228 -0.10462 -0.06734 -0.01506 0.00961 0.02872 0.03579 0.08494 0.10458 0.11780 0.12160 0.13134 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121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09810 -18.81525 -18.77269 -14.01581 -10.04509 -9.98657 -9.95868 -9.94894 -9.94112 -9.92878 -9.91278 -7.69859 -5.72177 -5.71597 -5.70875 -1.02110 -0.94088 -0.88876 -0.75927 -0.74580 -0.69476 -0.63009 -0.60592 -0.56861 -0.54771 -0.48463 -0.46078 -0.44542 -0.41747 -0.41045 -0.40516 -0.38395 -0.38034 -0.36292 -0.36216 -0.35107 -0.33402 -0.29487 -0.28504 -0.27918 -0.26754 -0.23534 -0.22201 -0.20228 -0.10462 -0.06734 -0.01506 0.00961 0.02872 0.03579 0.08494 0.10458 0.11780 0.12160 0.13134 0.14707 0.16978 0.17535 0.18001 0.19466 0.20469 0.23560 0.24121 0.25015 0.25576 0.26446 0.28522 0.28541 0.30467 0.31352 0.32819 0.33925 0.34517 0.36739 0.36927 0.37826 0.39033 0.39458 0.41213 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74111 1.22724 0.97915 1.00639 1.09837 0.84227 1.79212 1.79243 1.80903 0.21139 0.21188 0.20950 0.62516 0.62135 0.83073 0.38290 0.41918 0.89399 1.13236 0.85939 0.95153 0.89421 0.98583 1.18665 1.27372 0.22112 0.42043 0.52221 1.13256 0.85912 0.97751 0.86660 1.30200 1.04646 1.01889 0.45044 0.20338 0.37724 1.15970 0.83036 0.88176 0.74759 1.12193 0.96638 0.85189 0.20274 -0.08236 0.29678 1.17429 0.81399 0.75119 0.43864 0.88410 0.91296 0.82825 -0.16322 -0.20380 0.22861 1.17444 0.81392 0.74306 0.73280 0.89795 0.87480 0.76885 0.17430 0.03717 0.25243 1.17444 0.81402 0.76325 0.53045 0.96809 0.91607 0.70932 0.13190 0.01510 0.20798 1.17436 0.81417 0.75380 0.50867 0.90784 0.94471 0.77295 -0.09264 0.15121 0.25120 1.17446 0.81415 0.77412 0.49192 0.96461 0.87431 0.73234 0.16498 0.13761 0.21261 1.17462 0.81385 0.80359 0.25037 0.84853 0.86081 0.73778 0.11807 0.09931 0.17610 1.17429 0.81430 0.72761 0.80942 0.77653 0.95035 0.96305 0.13579 0.21333 0.26475 0.50991 0.19947 0.51241 0.24919 0.51571 0.23737 0.50548 0.21672 0.50545 0.21669 0.50613 0.25512 0.47152 0.14108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.305833 -0.447466 -0.234202 0.023228 0.335001 -0.469715 -0.230609 -0.186268 -0.341115 0.116976 -0.829417 0.290625 0.238398 0.246923 0.277808 0.277856 0.238749 0.387392 0.00000 4.76444709e-02 1.10531162e+00 -8.97087692e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1211 2.8094 -0.2280 2.8213 -59.5757 -68.3165 -73.1455 -3.0796 0.5948 -0.0132 7.4369 -1.3039 -6.1329 -3.0796 0.5948 -0.0132 -61.5155 81.9202 -38.9405 18.7488 3.2401 -10.8048 -8.4496 14.2847 -14.7361 -2.9898 -1112.0449 -1139.8373 -107.3191 111.5690 -28.3284 33.0326 49.3605 -26.5977 59.0158 -394.1314 -244.0738 -237.3787 14.3042 0.9916 27.1949 0 -873.5331001 8.481E-9 1.127E-4 5.5291204,-0.9694278,-4.5596926,-2.2895906,0.442205,-0.0097988 C01 [X(C7H7N1O2S1)] 0.0476445 1.1053116 -0.0897088 @ 0.000011121 0.000302678 -0.000040880 0.000056365 0.000077232 -0.000058416 0.000180006 0.000136938 -0.000066038 0.000020008 0.000086764 -0.000011560 -0.000058962 0.000200655 -0.000070893 0.000200939 -0.000328657 0.000043992 0.000021285 -0.000063873 -0.000006418 -0.000048264 -0.000008764 0.000003759 0.000012835 -0.000064280 0.000001450 -0.000281456 -0.000372256 0.000198196 -0.000176042 -0.000054879 0.000021464 -0.000025571 0.000029174 -0.000006451 -0.000030587 0.000032330 -0.000006658 0.000001553 -0.000040894 -0.000001499 0.000027144 0.000009948 -0.000002460 0.000023088 0.000010330 0.000003783 0.000027295 -0.000018958 0.000005590 0.000039243 0.000066513 -0.000006962 162.1454 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000262400 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18328.inp" -scrdir="/scratch/" chk=000262400-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 000262400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000381 0.000115 0.004823 0.001381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.8204064518 132 304 132 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.597782 0.000000 2.847838 2.321871 0.000000 2.724892 4.846779 4.351761 0.000000 2.854040 2.402292 2.441852 2.446250 0.000000 1.823004 3.753149 2.989906 1.364570 1.438063 0.000000 4.151588 2.733994 3.692236 2.818102 1.419516 2.448237 0.000000 4.623535 4.141117 4.887107 2.440555 2.451090 2.801723 1.407487 0.000000 4.004339 4.979129 5.100190 1.359306 2.780880 2.349525 2.415112 1.413426 0.000000 3.190949 1.409228 1.255840 3.801586 1.478378 2.549769 2.512114 3.803305 4.259228 0.000000 1.887142 6.318126 4.731663 2.823488 4.227434 2.832412 5.243760 5.228666 4.148793 4.942324 0.000000 5.015631 2.324809 3.954537 3.910708 2.163003 3.435203 1.092879 2.187053 3.423126 2.698738 6.263231 0.000000 5.714973 4.790167 5.849944 3.419593 3.452259 3.894108 2.188316 1.093133 2.183250 4.697560 6.239903 2.551571 0.000000 4.805045 6.055022 6.168103 2.083339 3.876247 3.316473 3.422337 2.190061 1.096270 5.354381 4.559096 4.354679 2.535045 0.000000 2.488851 6.586290 5.192214 2.713905 4.402080 3.011225 5.261429 5.081685 3.920226 5.265070 1.098310 6.305267 6.031637 4.200222 0.000000 2.488681 6.582922 5.189872 2.711196 4.398769 3.008412 5.257857 5.078251 3.917118 5.261837 1.098306 6.301583 6.028292 4.197514 1.795687 0.000000 2.412058 7.008355 5.165065 3.917344 5.101320 3.779082 6.224219 6.302150 5.249404 5.602675 1.101885 7.205748 7.327058 5.646591 1.814865 1.814945 0.000000 5.040979 0.994439 2.372982 5.685297 3.251147 4.495552 3.724606 5.132092 5.924727 1.962881 6.859724 3.287523 5.780081 7.009679 7.193202 7.190069 7.436609 0.000000 C7H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:11,8,7,9,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:18SOO1N2C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1s4s5;s5;s7;s4s8;s2s3s5;s1;s7;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 1.2170215 0.9254782 0.5274901 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= 3570 NPrTT= 18017 LenC2= 3347 LenP2D= 11511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.30D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.303769849959 -873.243859983647 0.059909866312 -873.443005774941 -0.199145791294 -873.383358077079 0.059647697862 -873.518584580339 -0.135226503259 -873.531619254767 -0.013034674429 -873.532922400483 -0.001303145716 -873.533046667562 -0.000124267079 -873.533063623215 -0.000016955653 -873.533064236227 -0.000000613011 -873.533058090921 0.000006145306 -873.533058040589 0.000000050331 -873.533058177810 -0.000000137221 -873.533058265970 -0.000000088159 -873.533058284695 -0.000000018726 -873.533058286134 -0.000000001438 -873.533058286162 -0.000000000028 -873.533058286164 -0.000000000001 -873.533058286182 -0.000000000019 -873.533058286 19 8.702747221473e+02 -3.390715929192e+03 9.800877423065e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.57D+02 1.18D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.38D+02 2.70D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.26D+00 1.24D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 6.91D-04 3.38D-03. 45 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.39D-07 5.86D-05. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.14D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.66D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.514 7.755 136.274 -0.004 0.009 45.276 286.373 26.553 304.209 0.009 0.060 66.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.700S Wed Mar 7 14:36:28 2018 -88.09809 -18.81524 -18.77269 -14.01582 -10.04509 -9.98657 -9.95869 -9.94893 -9.94113 -9.92878 -9.91278 -7.69858 -5.72177 -5.71596 -5.70874 -1.02110 -0.94088 -0.88877 -0.75927 -0.74580 -0.69476 -0.63009 -0.60592 -0.56861 -0.54771 -0.48463 -0.46079 -0.44542 -0.41747 -0.41044 -0.40516 -0.38395 -0.38034 -0.36292 -0.36216 -0.35106 -0.33402 -0.29486 -0.28504 -0.27918 -0.26754 -0.23534 -0.22202 -0.20228 -0.10462 -0.06734 -0.01506 0.00961 0.02871 0.03579 0.08494 0.10459 0.11780 0.12160 0.13134 0.14708 0.16979 0.17535 0.18001 0.19467 0.20469 0.23561 0.24125 0.25015 0.25576 0.26446 0.28525 0.28541 0.30471 0.31351 0.32816 0.33926 0.34516 0.36742 0.36928 0.37824 0.39033 0.39457 0.41215 0.42366 0.45911 0.47301 0.48585 0.50993 0.54937 0.57914 0.59157 0.59367 0.60912 0.62364 0.64165 0.65760 0.67308 0.68512 0.73797 0.77877 0.78478 0.81350 0.81903 0.86723 0.87614 0.91445 0.95044 0.95971 0.98992 1.03078 1.07319 1.07517 1.09021 1.13177 1.15225 1.21466 1.27912 1.35829 1.46549 1.59239 1.71554 5.11917 5.15506 5.25926 7.45021 22.27547 22.45129 22.53728 22.55931 22.57849 22.65182 22.71082 31.52232 41.45724 41.53760 191.70589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.305892 -0.447476 -0.234219 0.023161 0.335181 -0.469835 -0.230625 -0.186242 -0.341116 0.116969 -0.829395 0.290620 0.238388 0.246920 0.277796 0.277857 0.238739 0.387385 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 N C C C C C C C 0.305892 -0.060091 -0.234219 0.023161 0.335181 -0.469835 0.059995 0.052146 -0.094197 0.116969 -0.035002 0.00000 4.31970018e-01 1.02255157e+00 1.11182151e-03 1.45514070e+02 7.75518601e+00 1.36274177e+02 -3.75103728e-03 8.82440102e-03 4.52761937e+01 -9.8194 -9.3202 -0.0014 -0.0007 -0.0006 4.3610 53.0557 105.5436 111.6147 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 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 53.0548 105.5410 111.6146 148.9476 163.7986 214.8430 220.1055 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