Gaussian 09 GINC-KIMIK2073 CBGUSER 000222477 EM64L-G09RevD.01 30-Nov-2017 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 136.128 0 1 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23782.inp" -scrdir="/scratch/" chk=000222477.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 000222477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 9 21 9 5 10 11 8 12 13 7 14 15 9 16 17 18 19 20 1.8245 1.8234 1.3791 0.9941 1.2072 1.5248 1.1049 1.1049 1.5283 1.1105 1.1105 1.5192 1.1073 1.1073 1.5003 1.1171 1.1171 1.0961 1.0966 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 9 1 1 1 5 5 10 4 4 4 8 8 12 1 1 1 7 7 14 6 6 6 9 9 16 5 5 5 18 18 19 2 2 3 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 8 8 8 8 8 8 9 9 9 6 21 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 3 7 7 101.8975 112.7804 106.2947 110.1951 110.1932 111.4179 111.4179 107.3529 110.983 110.4877 110.4876 109.4599 109.4595 105.8281 105.9832 110.6182 110.631 111.4871 111.4815 106.7059 110.8949 111.5183 111.5215 109.1692 109.1936 104.3169 111.7863 110.9527 111.7862 107.281 107.5126 107.281 119.6312 109.3146 131.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 6 6 4 4 4 21 21 1 1 1 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 6 6 16 16 17 17 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 6 6 6 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 10 11 7 14 15 3 7 8 12 13 8 12 13 8 12 13 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 9 16 17 2 3 2 3 2 3 179.9529 59.096 -59.1912 179.8144 -59.1975 58.8257 0.0085 -179.9811 179.9998 -58.3858 58.3859 -59.9334 61.681 178.4527 59.9352 -178.4503 -61.6787 60.288 179.9979 -60.2922 -61.9262 57.7837 177.4936 -177.4981 -57.7882 61.9217 -179.9004 -58.0079 58.1736 59.6745 -178.433 -62.2515 -59.463 62.4295 178.611 -179.7099 0.3022 57.0342 -122.9538 -56.4332 123.5789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3078 LenP2D= 10254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.65D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00392 0.00438 0.00512 0.00762 0.01037 0.01968 0.03662 0.04214 0.04795 0.04960 0.05019 0.05188 0.05422 0.05515 0.05549 0.05698 0.08221 0.09472 0.10528 0.11052 0.12101 0.12838 0.13525 0.13623 0.15418 0.16000 0.16002 0.16140 0.17076 0.21918 0.21999 0.22054 0.23233 0.24326 0.25024 0.25451 0.28311 0.29929 0.30119 0.31757 0.31861 0.32141 0.32394 0.32549 0.32614 0.32886 0.32948 0.33142 0.33403 0.34093 0.34114 0.34309 0.48904 0.49271 0.98587 RFO step: Lambda=-5.03486037D-06. 1 2 3 0.00267048 0.00000541 0.00000000 0.00000315 0.00000199 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.58239 3.57219 2.65428 1.88244 2.36422 2.91067 2.08856 2.08854 2.92083 2.09208 2.09208 2.90177 2.08380 2.08377 2.86693 2.09161 2.09144 2.09046 2.08839 2.09046 1.71928 1.90403 1.91501 1.88548 1.88554 1.93701 1.93704 1.90229 1.95002 1.90720 1.90722 1.91652 1.91646 1.86440 1.89214 1.90156 1.90177 1.93570 1.93557 1.89658 1.95535 1.93863 1.93908 1.88823 1.88867 1.84975 1.94067 1.93419 1.94063 1.88193 1.88202 1.88194 2.12877 1.93457 2.21984 3.14045 1.02663 -1.02884 -3.13944 -1.03116 1.03551 -0.00036 -3.14023 3.14145 -1.01726 1.01705 -1.05926 1.06521 3.09952 1.05889 -3.09983 -1.06552 1.04881 -3.14145 -1.04854 -1.07028 1.02265 3.11555 -3.11530 -1.02238 1.07053 -3.13945 -1.02553 1.02892 1.05674 -3.11251 -1.05807 -1.05228 1.06165 3.11609 -3.13862 0.00481 1.00180 -2.13795 -0.99498 2.14845 0.00047 0.00034 -0.00077 -0.00022 -0.00106 -0.00065 -0.00005 -0.00005 -0.00005 0.00003 0.00003 -0.00040 0.00000 0.00000 -0.00032 0.00004 0.00005 -0.00007 -0.00009 -0.00007 -0.00023 0.00017 0.00005 -0.00007 -0.00006 0.00004 0.00004 -0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00003 -0.00003 0.00015 -0.00009 -0.00008 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00005 0.00003 0.00006 -0.00005 0.00005 0.00001 0.00005 -0.00004 -0.00003 -0.00004 0.00022 -0.00024 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 0.00005 0.00003 0.00002 0.00001 0.00006 -0.00007 0.00002 0.00007 -0.00005 0.00000 0.00005 -0.00007 0.00004 -0.00003 0.00002 -0.00004 0.00004 -0.00003 0.00109 0.00089 -0.00027 0.00013 0.00024 -0.00007 -0.00013 -0.00013 0.00013 -0.00005 -0.00005 -0.00006 -0.00014 -0.00014 -0.00015 0.00003 0.00003 -0.00011 -0.00006 -0.00011 -0.00117 -0.00041 0.00026 -0.00089 -0.00088 0.00043 0.00043 0.00058 -0.00005 -0.00002 -0.00002 -0.00005 -0.00005 0.00019 0.00012 -0.00081 -0.00080 0.00040 0.00040 0.00066 -0.00026 0.00002 0.00002 -0.00003 -0.00003 0.00031 -0.00009 0.00010 -0.00009 0.00004 0.00000 0.00004 -0.00064 0.00060 0.00004 -0.00005 -0.00019 0.00009 0.00019 0.00026 0.00011 -0.00007 0.00006 0.00001 -0.00009 0.00012 -0.00065 -0.00075 -0.00055 0.00067 0.00056 0.00077 -0.00006 0.00000 0.00006 0.00003 0.00009 0.00015 -0.00014 -0.00008 -0.00002 0.00001 -0.00019 0.00022 0.00069 0.00049 0.00090 -0.00066 -0.00086 -0.00045 -0.00010 0.00004 0.00006 0.00020 -0.00027 -0.00013 0.00192 0.00143 -0.00145 -0.00049 -0.00100 -0.00226 -0.00008 -0.00009 -0.00022 0.00011 0.00010 -0.00140 0.00004 0.00003 -0.00090 0.00008 0.00013 -0.00013 -0.00024 -0.00013 -0.00095 0.00108 0.00003 -0.00041 -0.00036 0.00033 0.00036 0.00001 0.00002 0.00047 0.00049 -0.00024 -0.00025 -0.00052 0.00059 -0.00036 -0.00024 0.00000 -0.00002 0.00002 0.00057 -0.00040 -0.00051 0.00062 0.00097 -0.00128 0.00039 -0.00025 0.00042 -0.00033 0.00006 -0.00033 0.00117 -0.00113 -0.00003 0.00035 0.00018 0.00058 -0.00088 -0.00074 -0.00106 0.00302 -0.00344 0.00028 0.00032 0.00024 0.00000 0.00004 -0.00004 0.00048 0.00052 0.00044 0.00035 0.00003 -0.00027 -0.00010 -0.00042 -0.00072 0.00082 0.00050 0.00020 0.00026 0.00117 -0.00101 0.00033 0.00123 -0.00094 0.00032 0.00123 -0.00095 0.00330 -0.00358 0.00300 -0.00388 0.00369 -0.00319 0.00301 0.00232 -0.00173 -0.00036 -0.00076 -0.00233 -0.00021 -0.00022 -0.00009 0.00006 0.00006 -0.00146 -0.00009 -0.00011 -0.00105 0.00011 0.00015 -0.00024 -0.00030 -0.00023 -0.00212 0.00067 0.00029 -0.00130 -0.00124 0.00076 0.00079 0.00058 -0.00002 0.00045 0.00048 -0.00029 -0.00030 -0.00033 0.00071 -0.00117 -0.00104 0.00039 0.00037 0.00067 0.00031 -0.00037 -0.00050 0.00059 0.00093 -0.00097 0.00031 -0.00015 0.00033 -0.00029 0.00006 -0.00029 0.00052 -0.00054 0.00001 0.00029 -0.00001 0.00067 -0.00069 -0.00048 -0.00095 0.00295 -0.00338 0.00030 0.00023 0.00036 -0.00065 -0.00072 -0.00059 0.00115 0.00108 0.00121 0.00029 0.00003 -0.00021 -0.00007 -0.00033 -0.00057 0.00068 0.00041 0.00017 0.00027 0.00098 -0.00079 0.00102 0.00173 -0.00004 -0.00034 0.00037 -0.00140 0.00319 -0.00354 0.00306 -0.00368 0.00342 -0.00332 3.58540 3.57452 2.65255 1.88208 2.36346 2.90834 2.08835 2.08832 2.92073 2.09214 2.09214 2.90031 2.08371 2.08365 2.86588 2.09172 2.09160 2.09023 2.08809 2.09023 1.71716 1.90470 1.91530 1.88419 1.88430 1.93777 1.93782 1.90287 1.94999 1.90766 1.90770 1.91623 1.91616 1.86407 1.89286 1.90039 1.90073 1.93609 1.93594 1.89725 1.95566 1.93825 1.93859 1.88882 1.88960 1.84878 1.94098 1.93404 1.94096 1.88164 1.88208 1.88165 2.12930 1.93403 2.21984 3.14074 1.02662 -1.02818 -3.14013 -1.03165 1.03456 0.00259 3.13958 -3.14144 -1.01704 1.01740 -1.05991 1.06449 3.09893 1.06004 -3.09875 -1.06431 1.04910 -3.14142 -1.04876 -1.07034 1.02232 3.11498 -3.11462 -1.02196 1.07070 -3.13918 -1.02455 1.02813 1.05776 -3.11079 -1.05811 -1.05262 1.06202 3.11469 -3.13543 0.00127 1.00486 -2.14163 -0.99156 2.14513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001055 0.000181 0.008779 0.002672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.083312e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 6 9 21 9 5 10 11 8 12 13 7 14 15 9 16 17 18 19 20 1.8957 1.8903 1.4046 0.9961 1.2511 1.5403 1.1052 1.1052 1.5456 1.1071 1.1071 1.5355 1.1027 1.1027 1.5171 1.1068 1.1067 1.1062 1.1051 1.1062 -DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 9 1 1 1 5 5 10 4 4 4 8 8 12 1 1 1 7 7 14 6 6 6 9 9 16 5 5 5 18 18 19 2 2 3 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 8 8 8 8 8 8 9 9 9 6 21 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 3 7 7 98.5075 109.0927 109.7222 108.0301 108.0335 110.9824 110.9841 108.9933 111.7278 109.2748 109.2759 109.8084 109.805 106.8221 108.4118 108.9511 108.9635 110.9075 110.8997 108.6661 112.0333 111.0751 111.1014 108.1876 108.2126 105.983 111.1922 110.8209 111.1899 107.8266 107.832 107.827 121.9698 110.8428 127.1874 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 6 6 6 4 4 4 21 21 1 1 1 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 6 6 16 16 17 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 4 4 6 6 6 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 5 10 11 7 14 15 3 7 8 12 13 8 12 13 8 12 13 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 9 16 17 2 3 2 3 2 179.9344 58.8214 -58.9484 -179.8766 -59.0814 59.3302 -0.0205 180.0782 -180.008 -58.2848 58.2724 -60.691 61.0322 177.5894 60.6698 -177.6071 -61.0498 60.0926 -179.9918 -60.0772 -61.3223 58.5934 178.5079 -178.4935 -58.5778 61.3368 -179.8774 -58.7583 58.9528 60.5469 -178.334 -60.6229 -60.2912 60.828 178.5391 -179.8297 0.2754 57.3991 -122.4958 -57.008 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.019674 0.000000 4.665118 2.237339 0.000000 1.824540 6.483702 5.588698 0.000000 2.686102 7.681992 7.021077 1.524803 0.000000 1.823403 3.693833 2.880379 2.832929 4.178035 0.000000 2.675524 2.349830 2.467298 4.169988 5.332239 1.519232 0.000000 4.096100 8.983490 8.066743 2.515886 1.528300 5.348812 6.650564 0.000000 4.060372 1.379116 1.207232 5.319793 6.627171 2.486954 1.500331 7.835633 0.000000 2.437572 6.623854 5.524133 1.104940 2.185497 3.004077 4.408737 2.784227 5.399493 0.000000 2.437549 6.623168 5.521558 1.104943 2.185500 3.004928 4.407431 2.784244 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0.04589 -0.06922 -0.05381 0.02877 0.05059 -0.00027 -0.00003 0.03081 -0.00048 0.02489 -0.00128 0.04725 -0.00011 -0.09865 -0.00044 -0.01989 -0.04999 0.00004 0.00008 0.00615 -0.02627 0.00007 0.00009 -0.09595 1.31257 0.33078 -0.16400 0.25148 0.26859 -0.07366 0.06298 -0.00660 0.00078 0.13958 -0.27989 -0.00070 -0.75494 -0.21687 -0.01120 0.56853 -0.18139 0.00313 -0.07293 -0.24580 0.00006 0.00021 -0.07686 -0.00013 0.00020 0.26194 0.01219 -0.12042 -0.02331 -0.69017 0.29487 0.00120 -0.31782 0.17237 -0.05338 -0.04413 0.21114 0.10808 -0.02960 0.13045 0.00008 0.05616 -0.05445 -0.00944 1.42417 0.01272 0.57132 0.17559 -1.12895 -0.92315 -0.55601 -0.20356 0.23534 -0.00037 0.23337 0.03116 0.02151 0.00791 0.16797 -0.00401 0.66941 -0.00857 0.17608 0.33376 -0.38577 0.16147 0.29333 0.00017 -0.02605 0.03768 -0.04574 0.01048 -0.03211 -0.04992 -0.01229 -0.04911 0.00391 -0.00298 0.00495 -0.00976 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74101 1.22741 0.97688 1.00918 1.06703 0.86074 1.78859 1.79583 1.81278 0.21225 0.21158 0.20900 0.57678 0.66462 0.87987 0.28428 0.53055 0.95164 1.13231 0.85944 0.95043 0.87618 0.99164 1.20858 1.26659 0.19374 0.42134 0.51841 1.13246 0.85923 0.97502 0.82884 1.30190 1.09077 1.01855 0.43384 0.20328 0.36423 1.17429 0.81422 0.72094 0.75112 0.84186 0.87773 0.94740 0.07389 0.13231 0.30603 1.17427 0.81431 0.72305 0.60497 0.84590 0.88744 0.93140 0.03874 0.13831 0.18087 1.17425 0.81427 0.71573 0.76634 0.82943 0.88959 0.95783 0.08037 0.11395 0.32348 1.17421 0.81422 0.72369 0.63708 0.84884 0.90448 0.94599 0.06409 0.14242 0.20214 1.17422 0.81435 0.72648 0.67382 0.89095 0.90351 0.92465 0.16901 0.18852 0.22015 1.17462 0.81394 0.81182 0.20675 0.87663 0.86091 0.71922 0.09688 0.08503 0.17150 0.51082 0.23917 0.51082 0.23911 0.51080 0.27065 0.51080 0.27066 0.50784 0.22602 0.50778 0.22595 0.49875 0.23346 0.49878 0.23345 0.51436 0.27266 0.51429 0.26090 0.51436 0.27266 0.47221 0.15250 0.5160 -0.1131 -0.0038 0.5283 -52.1391 -68.9772 -62.2627 -4.8922 -0.0211 -0.0378 8.9872 -7.8509 -1.1363 -4.8922 -0.0211 -0.0378 -95.6063 -8.9117 0.3827 0.6254 4.5344 0.1288 -19.5847 -6.4831 0.2401 0.1407 -2781.6599 -294.1386 -97.4648 28.3194 -0.2297 1.9994 -0.8147 -1.0895 -0.4433 -664.9167 -558.8067 -58.8016 -0.6264 -0.4426 1.3220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187741 0.000000 4.745862 2.323560 0.000000 1.895718 6.616216 5.570365 0.000000 2.817240 7.928469 7.068116 1.540259 0.000000 1.890324 3.769528 2.881136 2.868337 4.275796 0.000000 2.786545 2.406423 2.482199 4.260753 5.526977 1.535550 0.000000 4.236161 9.170291 8.028877 2.554218 1.545635 5.418197 6.806148 0.000000 4.187905 1.404585 1.251091 5.397810 6.794286 2.531290 1.517114 7.942529 0.000000 2.472296 6.671338 5.429691 1.105219 2.193866 2.983762 4.423954 2.822580 5.400261 0.000000 2.472336 6.674476 5.428497 1.105208 2.193879 2.985059 4.426244 2.822433 5.401759 1.799469 0.000000 2.965654 8.062064 7.391650 2.173428 1.107081 4.571222 5.678311 2.185027 7.012803 2.531624 3.099780 0.000000 2.965555 8.064544 7.390774 2.173444 1.107083 4.572014 5.679983 2.184986 7.013887 3.099783 2.531777 1.777824 0.000000 2.478543 4.096931 2.857372 2.998113 4.449927 1.102701 2.186862 5.426764 2.802710 2.693912 3.238311 4.653749 4.984772 0.000000 2.478701 4.097158 2.850791 3.000727 4.452695 1.102681 2.186750 5.430103 2.800577 3.240049 2.698004 4.986607 4.656844 1.791696 0.000000 2.960746 2.630992 3.175412 4.582378 5.706788 2.192102 1.106832 7.056583 2.138916 4.983366 4.656040 5.913009 5.643139 3.109641 2.550534 0.000000 2.962930 2.628338 3.178559 4.582189 5.706717 2.192366 1.106743 7.055742 2.139175 4.652609 4.985294 5.641361 5.915353 2.549705 3.109742 1.767642 0.000000 4.579664 9.284185 8.000903 2.822828 2.202025 5.544858 6.978959 1.106226 8.015677 2.640768 3.192197 2.550148 3.111591 5.329799 5.625665 7.390526 7.172348 0.000000 5.013579 10.089202 9.062518 3.516188 2.196496 6.376397 7.697799 1.105129 8.907673 3.833937 3.833767 2.526533 2.526383 6.427774 6.431045 7.881297 7.880628 1.787055 0.000000 4.579457 9.286142 7.999848 2.822670 2.201996 5.545308 6.980133 1.106225 8.016412 3.192232 2.640436 3.111602 2.550157 5.622559 5.333612 7.175011 7.390843 1.788002 1.787058 0.000000 6.055245 0.996145 2.395846 7.362616 8.736267 4.494289 3.274084 9.910421 1.969897 7.348678 7.350987 8.908343 8.910158 4.701261 4.700125 3.545565 3.544408 9.974584 10.867019 9.975993 0.000000 4.8935584 0.3885916 0.3641697 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= 118 118 119 119 119 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3058 LenP2D= 10121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.91D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.506249190332 -783.508300427112 -0.002051236780 -783.697377813608 -0.189077386496 -783.543926864627 0.153450948982 -783.756254381035 -0.212327516408 -783.774649390650 -0.018395009615 -783.774940438864 -0.000291048214 -783.774955568048 -0.000015129184 -783.774957912579 -0.000002344530 -783.775114439587 -0.000156527008 -783.775114503098 -0.000000063511 -783.775114469278 0.000000033820 -783.775114527875 -0.000000058597 -783.775114535094 -0.000000007220 -783.775114535154 -0.000000000060 -783.775114535160 -0.000000000006 -783.775114535 16 7.813160891617e+02 -2.873760448590e+03 7.955161110671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29183341. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03016962e-01 -4.45000069e-02 -1.50071541e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000177845 0.024412846 0.000232783 -0.016988411 0.026127768 0.000123885 0.003019312 -0.070502799 -0.000405148 0.006888819 -0.010925973 -0.000090141 0.008588496 0.003904188 0.000035979 -0.005502907 -0.015795801 -0.000147900 0.000726851 0.007039963 0.000043064 0.006365412 0.000330465 0.000018541 -0.003654368 0.051243397 0.000290708 0.000667332 0.000863118 -0.001582378 0.000660244 0.000833933 0.001594033 -0.002033550 -0.001953688 0.000742525 -0.002032887 -0.001932428 -0.000776654 -0.000862754 0.002436562 0.000484681 -0.000856507 0.002480135 -0.000441069 -0.000666464 -0.005494609 -0.003647651 -0.000690457 -0.005583025 0.003560408 -0.000750762 -0.003542497 -0.005532293 0.005121345 0.002968176 0.000033789 -0.000770654 -0.003631808 0.005468152 0.002949754 -0.003277922 -0.000005316 0.070502799 0.012650033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.784453708215 -783.784868690342 -0.000414982127 -783.784799127756 0.000069562586 -783.784877012689 -0.000077884933 -783.784880909319 -0.000003896630 -783.784979795434 -0.000098886116 -783.784979806393 -0.000000010959 -783.784979811283 -0.000000004890 -783.784979866391 -0.000000055108 -783.784979881331 -0.000000014940 -783.784979881764 -0.000000000433 -783.784979881769 -0.000000000005 -783.784979882 12 7.808092199690e+02 -2.852599949936e+03 7.852564581110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29181742. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -88.069801 -18.816099 -18.774761 -10.046194 -9.928663 -9.928407 -9.922329 -9.901693 -9.889087 -7.670784 -5.694263 -5.689750 -5.679334 -1.022359 -0.942767 -0.748272 -0.721581 -0.671132 -0.617291 -0.565652 -0.529063 -0.521811 -0.453443 -0.442840 -0.420161 -0.418578 -0.382285 -0.381511 -0.369404 -0.355826 -0.351648 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22736 0.97755 1.00897 1.06847 0.88199 1.78786 1.79453 1.81279 0.21268 0.21213 0.20927 0.56245 0.64222 0.87666 0.32263 0.54287 0.96798 1.13238 0.85936 0.95549 0.88993 0.98752 1.18684 1.26696 0.20308 0.41449 0.51690 1.13255 0.85915 0.97841 0.85310 1.30762 1.05172 1.01286 0.45401 0.20951 0.37778 1.17438 0.81422 0.72066 0.76040 0.82805 0.85251 0.94493 0.08111 0.14792 0.28646 1.17429 0.81431 0.72380 0.61063 0.83523 0.88654 0.93311 0.03756 0.13899 0.18515 1.17432 0.81426 0.71636 0.77249 0.80847 0.87253 0.95947 0.08583 0.12598 0.30599 1.17422 0.81422 0.72574 0.63564 0.84143 0.90335 0.94925 0.05328 0.14662 0.20147 1.17426 0.81438 0.72545 0.68347 0.88722 0.89279 0.91953 0.17486 0.17966 0.21841 1.17473 0.81397 0.81263 0.23818 0.85165 0.85608 0.70119 0.09696 0.07797 0.18199 0.51070 0.24303 0.51070 0.24296 0.51212 0.27163 0.51212 0.27164 0.50937 0.22596 0.50935 0.22564 0.50310 0.23202 0.50315 0.23197 0.51027 0.27934 0.51045 0.26687 0.51027 0.27933 0.47279 0.14955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O C C C C C C H H H H H H H H H H H H 0.150552 -0.412949 -0.236717 -0.610632 -0.339619 -0.635705 -0.445212 -0.670024 0.194654 0.246269 0.246339 0.216247 0.216235 0.264664 0.265009 0.264881 0.264882 0.210384 0.222688 0.210394 0.377660 0.00000 1.57132146e-01 -8.42719944e-02 -4.40809674e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3994 -0.2142 -0.0112 0.4533 -50.9865 -69.8892 -62.4084 -4.3315 -0.0181 -0.0406 10.1082 -8.7945 -1.3137 -4.3315 -0.0181 -0.0406 -93.1884 -13.4623 0.1504 -0.4730 -5.0271 -0.0102 -19.3095 -8.6686 0.1877 0.0630 -2856.4736 -328.1451 -97.9301 65.7219 -0.1042 -12.8319 -1.0292 -1.6048 -0.7188 -690.4025 -577.5487 -64.8890 -0.5051 -0.6320 -2.3415 0 -783.7849799 9.921E-9 2.967E-4 7.5151879,-6.538485,-0.9767029,-3.2203584,-0.0134509,-0.0301747 C01 [X(C6H12O2S1)] 0.1571321 -0.084272 -0.0044081 @ -0.000046712 0.000550533 -0.000002086 0.000573210 -0.000552741 -0.000046184 0.000132607 0.001050965 -0.000065683 0.001047004 -0.000183171 0.000006429 -0.000681786 -0.000396875 -0.000003541 -0.000636729 0.000071180 0.000005857 -0.000199456 -0.000667566 -0.000061802 -0.000068033 0.000016978 0.000000712 -0.000516004 -0.000598595 0.000183982 -0.000065171 0.000050895 0.000030970 -0.000065106 0.000051277 -0.000034380 0.000059764 0.000050850 0.000007915 0.000062597 0.000046368 -0.000003805 0.000050347 0.000025925 -0.000016687 0.000040558 0.000019924 0.000006998 0.000062519 0.000116606 -0.000032390 0.000091980 0.000129693 0.000028178 0.000052124 0.000040554 0.000059199 -0.000072109 -0.000065603 0.000000166 0.000052888 0.000038413 -0.000059565 0.000125507 0.000204389 -0.000004282 136.128 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222477 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.128 0 1 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9686.inp" -scrdir="/scratch/" chk=000222477-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 000222477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001052 0.000297 0.010442 0.003806 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.814705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.7492827441 122 276 122 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187741 0.000000 4.745863 2.323561 0.000000 1.895719 6.616216 5.570365 0.000000 2.817240 7.928469 7.068116 1.540259 0.000000 1.890323 3.769528 2.881136 2.868337 4.275796 0.000000 2.786544 2.406423 2.482199 4.260753 5.526977 1.535549 0.000000 4.236161 9.170291 8.028877 2.554218 1.545635 5.418197 6.806148 0.000000 4.187906 1.404585 1.251091 5.397810 6.794286 2.531290 1.517114 7.942530 0.000000 2.472296 6.671338 5.429690 1.105219 2.193865 2.983761 4.423953 2.822581 5.400261 0.000000 2.472336 6.674476 5.428497 1.105208 2.193879 2.985059 4.426244 2.822433 5.401759 1.799469 0.000000 2.965654 8.062064 7.391650 2.173428 1.107081 4.571221 5.678311 2.185027 7.012803 2.531624 3.099781 0.000000 2.965556 8.064544 7.390773 2.173444 1.107084 4.572013 5.679983 2.184986 7.013887 3.099783 2.531777 1.777824 0.000000 2.478543 4.096932 2.857373 2.998113 4.449926 1.102702 2.186862 5.426764 2.802710 2.693912 3.238311 4.653749 4.984772 0.000000 2.478702 4.097158 2.850790 3.000727 4.452695 1.102681 2.186750 5.430103 2.800577 3.240048 2.698004 4.986607 4.656844 1.791696 0.000000 2.960746 2.630992 3.175412 4.582379 5.706788 2.192102 1.106833 7.056584 2.138916 4.983365 4.656040 5.913009 5.643139 3.109642 2.550534 0.000000 2.962931 2.628337 3.178559 4.582189 5.706717 2.192366 1.106743 7.055742 2.139175 4.652608 4.985294 5.641362 5.915353 2.549705 3.109742 1.767643 0.000000 4.579665 9.284185 8.000903 2.822827 2.202025 5.544858 6.978959 1.106225 8.015678 2.640769 3.192198 2.550148 3.111591 5.329799 5.625665 7.390526 7.172348 0.000000 5.013579 10.089202 9.062518 3.516188 2.196497 6.376397 7.697799 1.105129 8.907673 3.833937 3.833768 2.526533 2.526384 6.427774 6.431045 7.881298 7.880629 1.787055 0.000000 4.579457 9.286142 7.999848 2.822670 2.201996 5.545307 6.980133 1.106226 8.016412 3.192232 2.640436 3.111602 2.550157 5.622559 5.333612 7.175011 7.390844 1.788003 1.787059 0.000000 6.055244 0.996144 2.395846 7.362616 8.736266 4.494289 3.274084 9.910421 1.969897 7.348677 7.350986 8.908343 8.910158 4.701261 4.700124 3.545564 3.544407 9.974584 10.867019 9.975993 0.000000 C6H12O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.128 AuxInfo=1/0/N:8,5,7,4,6,9,2,3,1/CRV:6.3,8.1/rA:21SOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s1;s6;s5;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 4.8935564 0.3885917 0.3641697 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= 3403 NPrTT= 16514 LenC2= 3058 LenP2D= 10121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.91D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -783.515394670529 -783.475483112925 0.039911557604 -783.677952676968 -0.202469564043 -783.424579045471 0.253373631497 -783.761591306290 -0.337012260820 -783.783835438940 -0.022244132650 -783.784834982248 -0.000999543307 -783.784877577999 -0.000042595751 -783.784882886362 -0.000005308363 -783.784979157117 -0.000096270755 -783.784979043718 0.000000113399 -783.784979168668 -0.000000124950 -783.784979233960 -0.000000065292 -783.784979267290 -0.000000033330 -783.784979267351 -0.000000000061 -783.784979267358 -0.000000000007 -783.784979267363 -0.000000000004 -783.784979267 17 7.808092267319e+02 -2.852599934742e+03 7.852564459989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29181946. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29171600. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.97D-15 1.52D-09 XBig12= 1.19D+02 5.14D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.97D-15 1.52D-09 XBig12= 4.68D+01 1.57D+00. 63 vectors produced by pass 2 Test12= 4.97D-15 1.52D-09 XBig12= 2.02D-01 9.75D-02. 63 vectors produced by pass 3 Test12= 4.97D-15 1.52D-09 XBig12= 1.37D-04 1.57D-03. 30 vectors produced by pass 4 Test12= 4.97D-15 1.52D-09 XBig12= 1.56D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 4.97D-15 1.52D-09 XBig12= 8.69D-13 1.19D-07. 1 vectors produced by pass 6 Test12= 4.97D-15 1.52D-09 XBig12= 1.57D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.449 2.416 82.475 -0.013 -0.010 59.530 168.385 5.551 163.787 -0.051 -0.079 96.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.300S 2017-11-30T17:25:01.000+01:00 -88.06980 -18.81610 -18.77476 -10.04619 -9.92866 -9.92841 -9.92233 -9.90169 -9.88909 -7.67078 -5.69426 -5.68975 -5.67933 -1.02236 -0.94277 -0.74827 -0.72158 -0.67113 -0.61729 -0.56565 -0.52906 -0.52181 -0.45344 -0.44284 -0.42016 -0.41858 -0.38228 -0.38151 -0.36940 -0.35583 -0.35165 -0.34134 -0.32399 -0.30882 -0.29418 -0.29288 -0.28253 -0.27030 -0.24050 -0.18431 -0.05752 0.00244 0.02567 0.03726 0.08407 0.09449 0.10397 0.12048 0.13977 0.14560 0.15461 0.16231 0.16505 0.16696 0.17102 0.18927 0.19513 0.20257 0.21564 0.22313 0.22803 0.25351 0.26767 0.27481 0.27921 0.29399 0.30675 0.31812 0.32974 0.33754 0.34753 0.37056 0.38864 0.40069 0.41879 0.44741 0.45671 0.48646 0.51427 0.57387 0.60384 0.61643 0.64144 0.66581 0.67892 0.75648 0.77621 0.78890 0.82522 0.85895 0.86987 0.89984 0.92975 0.94853 0.97331 1.01483 1.01731 1.04141 1.06179 1.07600 1.08726 1.10312 1.11353 1.13667 1.19598 1.32883 1.37997 1.55426 1.66474 5.15571 5.16481 5.30569 7.39068 22.36977 22.49909 22.54417 22.60385 22.63544 22.64758 41.44429 41.51327 191.62964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O C C C C C C H H H H H H H H H H H H 0.150553 -0.412949 -0.236717 -0.610629 -0.339624 -0.635704 -0.445210 -0.670025 0.194654 0.246268 0.246339 0.216247 0.216236 0.264663 0.265008 0.264880 0.264881 0.210385 0.222688 0.210394 0.377660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O C C C C C C 0.150553 -0.035289 -0.236717 -0.118022 0.092860 -0.106033 0.084552 -0.026557 0.194654 0.00000 1.57461404e-01 8.36850548e-02 3.91292559e-03 1.28448665e+02 2.41637253e+00 8.24749207e+01 -1.30651572e-02 -9.94625613e-03 5.95299318e+01 -16.7093 -0.9115 -0.0027 -0.0026 -0.0015 4.4644 31.1921 33.2341 56.8171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8693 32.9371 56.6374 61.0001 84.0126 101.2705 165.4633 216.9654 230.3923 275.2519 353.7526 443.1155 507.6308 567.0424 637.3959 705.9353 727.8326 749.1585 779.3941 859.9148 869.1792 900.7247 977.2955 1031.4770 1048.8061 1049.8870 1083.1841 1108.8953 1135.5935 1216.6318 1221.2938 1248.9839 1265.0957 1278.7542 1286.6826 1336.2259 1360.6187 1391.8240 1442.8050 1453.5016 1463.1536 1475.6512 1479.3874 1485.5464 1662.3368 2975.9073 2989.1407 2999.0287 3003.5420 3026.6782 3035.2315 3053.2717 3065.9610 3077.1351 3082.0700 3100.4111 3512.0463 4.7331 2.5082 1.9124 5.0722 2.9443 2.6260 5.0134 5.8906 1.1001 4.0358 4.7311 4.4186 1.7737 5.3593 1.3452 4.9865 6.7052 1.0833 1.2685 1.1848 4.2328 1.9478 1.4950 3.2830 2.8050 1.1795 2.2838 2.2740 1.2189 1.4069 1.2206 1.3769 1.1387 1.4526 1.1033 1.4613 1.9028 1.2065 1.0838 1.0888 1.0936 1.0522 1.0418 1.0797 8.1449 1.0354 1.0596 1.0562 1.0608 1.0565 1.1017 1.0994 1.1050 1.0993 1.1050 1.1084 1.0640 0.0020 0.0016 0.0036 0.0111 0.0122 0.0159 0.0809 0.1634 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