Gaussian 09 GINC-KIMIK2025 CBGUSER 000226093 EM64L-G09RevD.01 9-Dec-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 266.1670999999999 0 1 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,2,4,3,5,7,1/E:(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,18.3/rA:25S3O1O1O1O1O1ONNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25139.inp" -scrdir="/scratch/" chk=000226093.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 000226093 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 0 0 2 2 2 0 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 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 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 7 11 13 8 9 8 9 10 10 11 11 14 12 19 20 21 14 15 16 17 22 18 23 18 24 25 1.9538 1.8587 1.7739 1.2108 1.2197 1.2135 1.2114 1.2095 1.2713 1.5418 1.5206 1.4471 1.5039 1.1062 1.1009 1.1056 1.4104 1.3946 1.4095 1.3948 1.0996 1.388 1.0942 1.4091 1.0939 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 7 11 1 2 2 4 3 3 5 6 6 7 1 1 1 8 8 9 11 11 11 19 19 20 1 1 14 10 10 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 10 4 11 11 5 11 11 7 14 14 8 9 12 9 12 12 19 20 21 20 21 21 14 15 15 13 16 16 17 22 22 18 23 23 18 24 24 17 25 25 87.5657 105.4249 111.6402 127.3917 117.6354 114.9312 125.9172 116.1295 117.9071 122.8746 122.9958 114.1293 99.2996 106.7677 116.1292 111.7873 109.4027 112.7311 111.8262 112.1352 111.9731 107.3168 106.2474 106.988 110.8821 129.8973 119.2189 115.7805 122.5711 121.6473 119.3352 121.0035 119.6473 118.3536 119.7438 121.9024 121.2345 119.5068 119.2582 120.2096 120.1573 119.6323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 7 7 1 1 11 11 13 13 -1 -2 192.9906 estimate D2E/DX2|estimate D2E/DX2 179.3836 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 10 10 10 13 13 13 7 7 11 11 1 1 2 2 2 4 4 4 3 3 3 5 5 5 6 6 7 7 1 1 1 8 8 8 9 9 9 1 1 15 15 1 1 14 14 10 10 13 13 13 13 22 22 14 14 23 23 15 15 24 24 1 7 7 7 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 11 11 11 11 11 11 13 13 13 13 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 8 9 12 8 9 12 14 15 14 15 6 14 1 9 12 1 9 12 1 8 12 1 8 12 13 16 13 16 19 20 21 19 20 21 19 20 21 10 16 10 16 17 22 17 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16 25 -0.4468 171.8898 -73.9535 57.7827 172.3429 -71.4163 55.2605 0.2729 -179.2537 -179.1107 1.3627 -179.3045 0.4784 -173.8114 73.8378 -51.7514 4.0158 -108.335 126.0757 95.2496 -157.1611 -33.4265 -82.4281 25.1612 148.8958 179.5023 -0.8762 -0.2803 179.3412 -79.3074 41.2941 161.5757 169.3713 -70.0272 50.2543 44.3273 164.9288 -74.7896 -0.0912 -179.7165 179.4927 -0.1326 179.4592 0.8209 -0.034 -178.6723 -179.5425 0.3273 0.0571 179.9269 0.2754 -179.4721 178.9324 -0.8151 0.1825 179.8518 -179.6844 -0.015 -0.3542 179.9747 179.3939 -0.2772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7172 LenP2D= 23519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.20D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00235 0.00283 0.00477 0.01073 0.01383 0.01756 0.01780 0.02038 0.02046 0.02084 0.02107 0.02132 0.02157 0.02596 0.03924 0.05085 0.05439 0.05746 0.05846 0.06134 0.06375 0.06651 0.09178 0.14536 0.15858 0.15996 0.16001 0.16021 0.16089 0.16121 0.16297 0.18234 0.19026 0.20129 0.21973 0.22434 0.22911 0.24453 0.25435 0.25720 0.26114 0.27063 0.27151 0.28276 0.29722 0.30913 0.32928 0.33136 0.33372 0.33596 0.33834 0.34354 0.34371 0.34680 0.35845 0.39408 0.41546 0.43898 0.45182 0.46256 0.47167 0.57976 0.68640 0.88217 0.95488 0.98140 0.99255 1.02431 RFO step: Lambda=-7.57506987D-08. 1 2 0.00106740 0.00000091 0.00000104 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4.85555 3.65641 3.50540 2.42023 2.43089 2.40729 2.41442 2.43356 2.46088 2.99704 2.96152 2.78012 2.87128 2.07601 2.08460 2.08338 2.69739 2.67919 2.67412 2.66555 2.06420 2.65233 2.06634 2.67378 2.06896 2.06691 1.34946 1.79446 1.78683 2.21025 1.99560 2.07725 2.19799 2.04031 2.04426 2.15669 2.08218 2.04428 1.81424 1.94220 2.03433 1.79029 1.89003 1.96811 1.94476 1.89845 1.91968 1.89433 1.89864 1.90753 2.08237 2.15774 2.04259 2.11613 2.03622 2.13063 2.11214 2.11197 2.05884 2.08970 2.06036 2.13307 2.11138 2.07343 2.09829 2.07934 2.09801 2.10568 3.14391 2.84069 -0.23909 2.74263 -1.56904 0.74455 2.97911 -1.38901 0.90118 0.13371 -2.97313 -2.70698 0.46936 -2.86892 0.28226 3.12379 1.09901 -0.98536 -0.03081 -2.05559 2.14322 1.95023 -2.40253 -0.37353 -1.15555 0.77489 2.80388 2.91791 -0.24554 -0.23284 2.88689 -1.10987 0.97773 3.06636 3.13682 -1.05876 1.02986 1.16822 -3.02737 -0.93875 -0.02845 3.13619 3.08066 -0.03788 3.13728 0.01959 0.02970 -3.08799 -3.09971 0.03147 0.01982 -3.13218 -0.00403 -3.13156 3.11437 -0.01316 0.00737 3.12994 -3.12337 -0.00080 -0.01520 -3.13768 3.11213 -0.01035 0.00000 -0.00002 0.00003 -0.00011 -0.00006 0.00002 0.00001 -0.00016 0.00000 0.00005 0.00005 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00009 0.00022 -0.00017 -0.00011 0.00002 0.00005 -0.00019 -0.00007 0.00034 0.00026 0.00019 -0.00012 -0.00003 0.00000 0.00001 -0.00008 -0.00001 -0.00006 0.00002 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00024 0.00008 -0.00003 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00015 -0.00008 -0.00008 -0.00008 -0.00028 0.00029 -0.00007 0.00008 0.00002 -0.00002 0.00006 -0.00008 0.00003 0.00009 -0.00008 0.00020 -0.00025 0.00005 0.00005 -0.00004 -0.00001 -0.00003 -0.00006 0.00008 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00016 -0.00063 -0.00024 -0.00097 -0.00114 -0.00100 -0.00083 -0.00107 -0.00104 0.00011 0.00011 0.00074 0.00073 0.00015 0.00029 0.00096 0.00132 0.00130 0.00101 0.00137 0.00135 -0.00092 -0.00115 -0.00108 -0.00097 -0.00120 -0.00114 -0.00015 -0.00015 -0.00028 -0.00028 -0.00072 -0.00066 -0.00077 -0.00086 -0.00079 -0.00091 -0.00083 -0.00077 -0.00088 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00009 0.00003 0.00008 0.00000 0.00003 0.00000 0.00004 -0.00006 -0.00005 -0.00010 -0.00010 -0.00003 -0.00001 -0.00006 -0.00005 0.00005 0.00004 0.00005 0.00004 0.00015 -0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00010 0.00004 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00001 0.00003 -0.00004 0.00008 -0.00007 -0.00001 -0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00007 -0.00011 0.00011 -0.00005 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00006 0.00006 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00008 -0.00027 0.00002 -0.00007 -0.00016 -0.00017 -0.00009 -0.00023 -0.00026 0.00006 0.00025 0.00033 0.00051 0.00015 -0.00009 0.00007 0.00013 0.00020 0.00017 0.00023 0.00030 0.00023 0.00015 0.00019 0.00035 0.00027 0.00031 -0.00007 -0.00020 0.00015 0.00002 -0.00061 -0.00057 -0.00060 -0.00072 -0.00068 -0.00071 -0.00062 -0.00058 -0.00061 -0.00015 -0.00001 -0.00032 -0.00018 -0.00002 0.00004 0.00015 0.00022 0.00018 0.00012 0.00005 -0.00002 0.00000 0.00000 -0.00007 -0.00007 0.00011 0.00000 0.00018 0.00007 -0.00013 -0.00002 -0.00013 -0.00002 0.00114 -0.00015 0.00024 -0.00019 -0.00012 0.00002 0.00004 -0.00024 -0.00006 0.00044 0.00031 0.00024 -0.00016 -0.00003 0.00000 0.00001 -0.00011 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00024 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00004 -0.00006 0.00001 0.00009 -0.00004 -0.00005 -0.00010 -0.00029 0.00036 -0.00018 0.00020 -0.00003 0.00002 0.00008 -0.00006 0.00003 0.00005 -0.00013 0.00019 -0.00030 0.00010 0.00008 -0.00003 -0.00005 -0.00006 -0.00004 0.00010 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00023 -0.00089 -0.00022 -0.00105 -0.00130 -0.00117 -0.00092 -0.00130 -0.00130 0.00018 0.00035 0.00107 0.00125 0.00029 0.00020 0.00103 0.00145 0.00150 0.00118 0.00160 0.00165 -0.00069 -0.00100 -0.00089 -0.00062 -0.00093 -0.00082 -0.00022 -0.00035 -0.00013 -0.00026 -0.00133 -0.00123 -0.00137 -0.00157 -0.00147 -0.00161 -0.00145 -0.00135 -0.00149 -0.00015 -0.00002 -0.00032 -0.00019 0.00002 0.00013 0.00019 0.00030 0.00018 0.00015 0.00005 0.00002 -0.00006 -0.00006 -0.00017 -0.00017 0.00008 -0.00002 0.00011 0.00001 -0.00008 0.00002 -0.00008 0.00002 4.85669 3.65626 3.50564 2.42003 2.43077 2.40731 2.41446 2.43332 2.46082 2.99748 2.96182 2.78036 2.87112 2.07597 2.08461 2.08339 2.69728 2.67920 2.67410 2.66557 2.06423 2.65237 2.06634 2.67376 2.06897 2.06692 1.34922 1.79446 1.78676 2.21031 1.99560 2.07720 2.19803 2.04025 2.04427 2.15678 2.08214 2.04423 1.81414 1.94191 2.03469 1.79011 1.89023 1.96808 1.94478 1.89854 1.91962 1.89436 1.89870 1.90740 2.08256 2.15743 2.04269 2.11620 2.03619 2.13057 2.11209 2.11192 2.05894 2.08970 2.06041 2.13303 2.11135 2.07345 2.09830 2.07937 2.09797 2.10569 3.14368 2.83980 -0.23931 2.74159 -1.57034 0.74338 2.97819 -1.39031 0.89988 0.13389 -2.97278 -2.70591 0.47061 -2.86863 0.28246 3.12482 1.10046 -0.98386 -0.02963 -2.05399 2.14487 1.94954 -2.40353 -0.37442 -1.15616 0.77395 2.80306 2.91769 -0.24589 -0.23297 2.88663 -1.11120 0.97651 3.06499 3.13525 -1.06023 1.02825 1.16676 -3.02872 -0.94024 -0.02860 3.13618 3.08034 -0.03807 3.13730 0.01972 0.02989 -3.08769 -3.09953 0.03162 0.01988 -3.13216 -0.00409 -3.13162 3.11420 -0.01332 0.00745 3.12992 -3.12325 -0.00078 -0.01528 -3.13766 3.11205 -0.01033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000021 0.004861 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.463073e-08 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 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 7 11 13 8 9 8 9 10 10 11 11 14 12 19 20 21 14 15 16 17 22 18 23 18 24 25 2.5694 1.9349 1.855 1.2807 1.2864 1.2739 1.2777 1.2878 1.3022 1.586 1.5672 1.4712 1.5194 1.0986 1.1031 1.1025 1.4274 1.4178 1.4151 1.4105 1.0923 1.4036 1.0935 1.4149 1.0948 1.0938 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 11 1 2 2 4 3 3 5 6 6 7 1 1 1 8 8 9 11 11 11 19 19 20 1 1 14 10 10 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 13 10 4 11 11 5 11 11 7 14 14 8 9 12 9 12 12 19 20 21 20 21 21 14 15 15 13 16 16 17 22 22 18 23 23 18 24 24 17 25 25 77.3181 102.8147 102.3777 126.6378 114.3395 119.0179 125.9356 116.9009 117.1274 123.5694 119.2999 117.1285 103.9484 111.2799 116.5587 102.5763 108.2908 112.7644 111.4267 108.7734 109.9896 108.537 108.7843 109.2936 119.311 123.6292 117.0316 121.2451 116.6667 122.0758 121.0168 121.0068 117.9628 119.731 118.0501 122.2161 120.973 118.799 120.223 119.1373 120.207 120.6467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 7 1 11 13 -1 180.1328 -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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 10 10 10 13 13 13 7 7 11 11 1 1 2 2 2 4 4 4 3 3 3 5 5 5 6 6 7 7 1 1 1 8 8 8 9 9 9 1 1 15 15 1 1 14 14 10 10 13 13 13 13 22 22 14 14 23 23 15 15 24 1 7 7 7 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 11 11 11 11 11 11 13 13 13 13 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 8 9 12 8 9 12 14 15 14 15 6 14 1 9 12 1 9 12 1 8 12 1 8 12 13 16 13 16 19 20 21 19 20 21 19 20 21 10 16 10 16 17 22 17 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16 -13.6989 157.1413 -89.8994 42.6593 170.6904 -79.5846 51.6337 7.6611 -170.348 -155.0985 26.8924 -164.3772 16.1722 178.98 62.9684 -56.4571 -1.7651 -117.7767 122.7977 111.7398 -137.6546 -21.4017 -66.2079 44.3977 160.6507 167.1842 -14.0682 -13.3407 165.4069 -63.5906 56.0201 175.6894 179.7268 -60.6626 59.0068 66.9338 -173.4555 -53.7862 -1.6303 179.6905 176.5087 -2.1704 179.753 1.1223 1.7019 -176.9288 -177.6006 1.803 1.1358 -179.4607 -0.2309 -179.4251 178.4403 -0.7539 0.4222 179.3322 -178.9556 -0.0456 -0.8707 -179.7758 178.3121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1670999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,2,4,3,5,7,1/E:(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,18.3/rA:25S3O1O1O1O1O1ONNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s1;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.768986 0.000000 3.384099 4.046082 0.000000 2.467400 2.173231 4.449380 0.000000 3.270414 3.181044 2.165343 3.325392 0.000000 3.877193 7.500499 6.657969 5.664498 6.652144 0.000000 1.953756 5.361070 5.146394 3.490621 4.811547 2.179067 0.000000 2.599604 1.210791 3.613265 1.213460 2.737893 6.296800 4.155397 0.000000 2.719911 3.068914 1.219745 3.321805 1.211368 6.300050 4.519671 2.535689 0.000000 2.695452 6.386748 5.495377 4.670897 5.546742 1.209455 1.271337 5.187499 5.124633 0.000000 1.858698 2.361098 2.331061 2.329538 2.346078 5.722070 3.787945 1.541757 1.520643 4.525716 0.000000 2.859797 2.837995 2.748034 3.402679 3.568573 6.444505 4.714123 2.485793 2.518196 5.260534 1.503876 0.000000 1.773902 5.178669 3.369341 4.217118 4.153809 3.551333 2.582534 4.129263 3.335508 2.420432 2.890572 3.327567 0.000000 2.630499 6.340838 4.679505 5.024504 5.267423 2.337297 2.283509 5.209429 4.613104 1.447061 4.164957 4.655304 1.410394 0.000000 2.874940 5.575839 2.926202 5.117616 4.402671 4.744440 3.976966 4.721698 3.386023 3.708446 3.244282 3.237865 1.394615 2.419606 0.000000 3.988068 7.613838 5.465215 6.415581 6.365268 2.869781 3.597479 6.523881 5.652048 2.505317 5.352077 5.643733 2.462091 1.409472 2.830760 0.000000 4.120839 6.962480 4.029279 6.462513 5.640124 5.010914 4.827653 6.113161 4.670298 4.211477 4.638306 4.512738 2.407584 2.766481 1.394812 2.424926 0.000000 4.564949 7.868867 5.185837 7.020188 6.511718 4.249387 4.683428 6.893547 5.662701 3.750669 5.530513 5.571417 2.808752 2.402374 2.443208 1.388015 1.409073 0.000000 3.267496 3.834746 2.408304 4.349059 3.878064 6.549235 5.071782 3.463596 2.687880 5.377568 2.173088 1.106192 3.140267 4.495015 2.598448 5.257964 3.730478 4.934625 0.000000 2.959730 3.263859 3.752979 3.493812 4.466811 6.187824 4.550835 2.837350 3.471356 5.070967 2.172824 1.100867 3.418398 4.567987 3.505386 5.549506 4.683365 5.584012 1.777785 0.000000 3.816886 2.522343 3.156139 3.776252 3.824721 7.506001 5.688891 2.676357 2.922230 6.321382 2.174434 1.105574 4.413682 5.754802 4.231959 6.735510 5.461826 6.598405 1.769265 1.773527 0.000000 3.126985 5.023560 2.145976 4.998102 3.945999 5.702480 4.630770 4.357357 2.810500 4.594937 2.821579 2.580781 2.175762 3.426827 1.099618 3.929986 2.161490 3.434108 1.744855 3.102476 3.426286 0.000000 4.793667 8.508101 6.506077 7.137477 7.265486 2.618517 3.989735 7.378173 6.634456 2.744599 6.307021 6.655387 3.445869 2.171184 3.924632 1.094163 3.429985 2.174622 6.322116 6.490554 7.755709 5.023953 0.000000 5.022909 7.489428 4.273546 7.253178 6.139182 6.089600 5.891099 6.762988 5.128251 5.305211 5.240238 4.916057 3.398070 3.860298 2.155223 3.408742 1.093868 2.165336 3.966752 5.165810 5.733541 2.477549 4.328401 0.000000 5.655238 8.928284 6.085627 8.110936 7.505229 4.961057 5.677570 7.972622 6.659203 4.651630 6.588226 6.552596 3.899739 3.399782 3.423944 2.153870 2.167191 1.091216 5.838852 6.551764 7.548583 4.321524 2.514495 2.483239 0.000000 0.6735846 0.3075785 0.2400758 -18.82162 -18.82116 -14.24882 -14.24542 -14.24227 -10.02488 -10.00258 -9.99342 -9.96397 -9.95744 -9.95378 -9.95342 -9.93404 -7.75651 -5.78015 -5.77406 -5.76539 -1.21016 -1.19750 -1.19695 -1.04399 -1.03542 -1.03090 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1670999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,7,2,4,3,5,1/E:(10,11)(12,13)(14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25SO1O1O1O1O1O1NNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990887 0.000000 3.772181 3.688662 0.000000 2.777770 2.282596 4.610081 0.000000 3.320124 3.100242 2.283913 3.372599 0.000000 4.383678 8.145402 7.555559 6.608490 7.556046 0.000000 2.569446 6.308368 6.204574 4.538170 5.687967 2.282282 0.000000 2.781811 1.280729 3.543938 1.273881 2.720143 6.943751 5.042528 0.000000 2.898413 2.847122 1.286369 3.412675 1.277657 7.068793 5.426140 2.460422 0.000000 3.119675 6.968501 6.348758 5.474505 6.268690 1.287783 1.302243 5.755833 5.806370 0.000000 1.934888 2.414506 2.436185 2.469438 2.431956 6.092275 4.456906 1.585967 1.567168 4.873251 0.000000 2.946413 2.879935 2.788887 3.499947 3.709061 6.363733 5.150530 2.517231 2.570484 5.286426 1.519414 0.000000 1.854977 5.351919 3.902554 4.568460 4.316198 3.674098 2.819617 4.310561 3.598175 2.525931 2.962580 3.349899 0.000000 2.840926 6.594420 5.308980 5.529909 5.655347 2.382660 2.367992 5.484435 5.014268 1.471177 4.273936 4.535826 1.427399 0.000000 2.892057 5.590137 3.217394 5.349745 4.293465 4.805770 4.221621 4.780646 3.397072 3.792661 3.225080 3.337685 1.417767 2.426318 0.000000 4.178796 7.764890 6.018740 6.887770 6.704967 2.755640 3.615161 6.732054 5.980955 2.456721 5.393934 5.434081 2.487010 1.415084 2.824323 0.000000 4.200264 6.923170 4.272498 6.734588 5.589205 4.995192 5.018815 6.162181 4.693230 4.263424 4.595000 4.473136 2.461847 2.794279 1.410548 2.430183 0.000000 4.723094 7.910345 5.593270 7.410204 6.681988 4.157311 4.788873 7.023617 5.853075 3.754525 5.528455 5.410131 2.869270 2.437704 2.458819 1.403555 1.414901 0.000000 3.198076 3.907788 2.715571 4.426367 4.135025 6.098365 5.206202 3.498889 2.891804 5.082245 2.176013 1.098576 2.953043 4.088402 2.599565 4.753626 3.543988 4.530848 0.000000 3.093663 3.183700 3.877475 3.433701 4.528625 6.034254 4.916201 2.728449 3.511782 5.067333 2.145771 1.103125 3.601342 4.543754 3.899414 5.489657 4.962571 5.670270 1.787260 0.000000 3.907720 2.570674 2.791218 3.898224 3.865514 7.464612 6.210523 2.732330 2.766969 6.386789 2.160869 1.102479 4.383031 5.610564 4.182153 6.451882 5.248692 6.299125 1.789505 1.798892 0.000000 3.068768 4.980498 2.166075 5.116257 3.555555 5.797387 4.926024 4.349635 2.574140 4.703800 2.786205 2.938589 2.190617 3.432669 1.092328 3.915427 2.151224 3.430722 2.264832 3.760741 3.575240 0.000000 4.995959 8.685422 7.103009 7.648487 7.694591 2.372961 3.890125 7.609477 7.016481 2.613282 6.353165 6.386186 3.456867 2.157167 3.916846 1.093459 3.439076 2.191345 5.741688 6.325032 7.424528 5.008228 0.000000 5.054472 7.333395 4.297669 7.432663 5.912492 6.067079 6.087733 6.721715 4.988847 5.357696 5.136234 4.900934 3.442289 3.888824 2.162469 3.425758 1.094848 2.181782 3.897467 5.519158 5.498306 2.450208 4.355558 0.000000 5.816780 8.934260 6.457481 8.498261 7.672500 4.806275 5.745059 8.085520 6.832692 4.625987 6.571835 6.361661 3.963022 3.432017 3.450417 2.170492 2.185403 1.093763 5.417529 6.617959 7.196810 4.328699 2.536873 2.523573 0.000000 0.6542147 0.2679180 0.2115095 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 7079 LenP2D= 22999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1320.47871918470 -1320.09133211580 0.387387068903 -1320.75908351050 -0.667751394701 -1319.90399195311 0.855091557391 -1321.07824335939 -1.174251406287 -1321.11434978864 -0.036106429247 -1321.14313689213 -0.028787103488 -1321.16374248595 -0.020605593818 -1321.16513924662 -0.001396760672 -1321.16526739760 -0.000128150987 -1321.16532849411 -0.000061096502 -1321.16533120412 -0.000002710019 -1321.16549650858 -0.000165304451 -1321.16549643786 0.000000070719 -1321.16549634904 0.000000088814 -1321.16549691380 -0.000000564757 -1321.16549723737 -0.000000323570 -1321.16549724710 -0.000000009728 -1321.16549724798 -0.000000000881 -1321.16549724823 -0.000000000255 -1321.16549724826 -0.000000000025 -1321.16549724827 -0.000000000015 -1321.16549725 22 1.318585644448e+03 -6.221832670479e+03 2.025514414521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83831945e+00 1.78977002e+00 1.66815497e+00 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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.042980291 -0.000432659 0.002040153 0.089871742 0.015720948 0.030337581 -0.028818527 0.091532077 0.018391985 -0.022588268 -0.089783284 -0.033859401 0.045463133 -0.035772286 -0.085821128 -0.089495120 -0.041057666 -0.025569678 0.002265243 -0.058846676 -0.019107952 -0.036685171 0.054556546 -0.003012823 0.003440049 -0.047412328 0.057964615 0.005365791 0.052983868 0.019590501 0.004530371 0.035070105 0.024584161 0.008171973 0.012448039 0.016764745 -0.005595149 -0.004952934 -0.002526259 -0.007615920 0.009820537 0.002088724 0.011586665 0.014589291 0.007342966 -0.007287419 -0.014471100 -0.005784394 -0.000546477 0.009092082 0.003559206 -0.007976278 0.008945686 0.001678598 0.004156368 -0.006663643 -0.000218183 -0.001854384 -0.003646549 -0.001716602 0.001313637 -0.000839773 -0.001830005 -0.009962285 -0.001007141 -0.004912742 0.000447155 -0.000900981 -0.000189908 0.000822977 0.000502962 0.000331100 -0.001990397 0.000524879 -0.000125259 0.091532077 0.031018514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.25825663664 -1321.25832258881 -0.000065952174 -1321.25831902198 0.000003566826 -1321.25832293599 -0.000003914005 -1321.25832309977 -0.000000163781 -1321.25832359420 -0.000000494430 -1321.25832360927 -0.000000015073 -1321.25832361181 -0.000000002532 -1321.25832361189 -0.000000000084 -1321.25832361194 -0.000000000052 -1321.25832361193 0.000000000011 -1321.25832361 11 1.316381396879e+03 -6.082171046500e+03 1.957169098259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74123 1.22704 0.98167 1.00391 1.12233 0.85715 1.78673 1.79765 1.80550 0.21253 0.21075 0.20948 0.55090 0.69250 0.79302 0.27490 0.53097 0.75119 1.13280 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0.86065 -0.30304 -0.03678 0.18979 1.17436 0.81404 0.75387 0.53945 0.96285 0.88736 0.77364 0.12148 -0.08880 0.21509 1.17439 0.81403 0.75870 0.56084 0.94365 0.92085 0.74683 0.13828 0.07642 0.20207 1.17444 0.81408 0.76072 0.55049 0.91255 0.94491 0.73661 -0.01583 0.16546 0.21998 1.17440 0.81415 0.75669 0.53693 0.93528 0.91459 0.76074 0.06259 0.02046 0.22711 0.50464 0.22502 0.50183 0.24402 0.50122 0.22469 0.51049 0.20558 0.50499 0.20224 0.51306 0.23467 0.51259 0.23557 Mulliken charges: 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 S O O O O O O N N N C C C C C C C C H H H H H H H 0.450532 -0.166528 -0.195726 -0.134836 -0.149024 -0.189772 -0.180986 0.149966 0.172805 0.012029 -0.157327 -0.633627 -0.335789 0.434651 -0.153327 -0.336069 -0.263409 -0.202952 0.270342 0.254152 0.274083 0.283927 0.292770 0.252275 0.251840 0.00000 -1.49817397e+00 1.87720879e+00 1.49244138e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8080 4.7714 3.7934 7.1873 -120.2403 -120.1444 -110.5876 -13.1691 2.7871 -1.3034 -3.2495 -3.1537 6.4032 -13.1691 2.7871 -1.3034 -79.1859 90.0111 36.9935 -10.2741 72.0378 23.0248 4.2645 10.7736 27.7931 3.3872 -4307.7260 -1608.0447 -474.3814 -142.1217 -110.3088 -114.9662 -118.4235 -43.0101 -105.5769 -1056.5468 -799.6169 -348.0519 -14.8549 -50.5875 4.0097 0 -1321.2583236 4.933E-9 4.464E-5 -2.41593,-2.3446817,4.7606117,-9.790917,2.0721256,-0.969048 C01 [X(C8H7N3O6S1)] -1.498174 1.8772088 1.4924414 @ 0.000064813 0.000001617 -0.000017754 -0.000096501 -0.000013866 -0.000041872 0.000001688 -0.000048831 -0.000011493 -0.000007836 -0.000008394 -0.000018711 0.000003480 0.000006220 -0.000006881 0.000150370 0.000061449 -0.000034772 0.000004910 0.000004799 0.000003840 0.000152745 0.000015064 0.000025854 0.000008837 0.000088148 -0.000013532 -0.000152110 -0.000103736 -0.000001095 -0.000090142 0.000008878 0.000106826 -0.000002024 0.000017797 -0.000041364 -0.000098702 0.000001146 0.000011907 0.000049505 0.000025378 0.000007955 0.000029849 0.000001421 0.000002286 -0.000005375 -0.000013884 0.000000990 -0.000015381 -0.000004362 0.000003573 0.000005100 -0.000002760 0.000003276 0.000002541 -0.000008736 -0.000000742 0.000001384 -0.000000147 0.000005164 0.000003737 -0.000012080 0.000005748 0.000002208 0.000004146 -0.000000149 0.000000039 -0.000005676 -0.000001572 -0.000006913 -0.000003327 0.000008559 -0.000006223 -0.000010264 0.000003958 266.1670999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,7,2,4,3,5,1/E:(10,11)(12,13)(14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25SO1O1O1O1O1O1NNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000226093 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H7N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1670999999999 0 1 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,7,2,4,3,5,1/E:(10,11)(12,13)(14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25SO1O1O1O1O1O1NNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16460.inp" -scrdir="/scratch/" chk=000226093-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 000226093 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 0 0 2 2 2 0 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 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| 0.000196 0.000062 0.025598 0.008987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.3622424012 202 472 202 70 70 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 25 25 25 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 0 0 0 0 266.1670999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,7,2,4,3,5,1/E:(10,11)(12,13)(14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25SO1O1O1O1O1O1NNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990887 0.000000 3.772181 3.688662 0.000000 2.777770 2.282596 4.610081 0.000000 3.320125 3.100242 2.283913 3.372599 0.000000 4.383678 8.145403 7.555559 6.608490 7.556047 0.000000 2.569445 6.308367 6.204573 4.538169 5.687967 2.282283 0.000000 2.781811 1.280729 3.543938 1.273882 2.720143 6.943752 5.042527 0.000000 2.898413 2.847122 1.286369 3.412675 1.277657 7.068793 5.426139 2.460422 0.000000 3.119675 6.968501 6.348757 5.474504 6.268691 1.287784 1.302243 5.755834 5.806370 0.000000 1.934889 2.414506 2.436184 2.469438 2.431955 6.092276 4.456905 1.585967 1.567167 4.873251 0.000000 2.946412 2.879935 2.788886 3.499947 3.709061 6.363733 5.150529 2.517231 2.570484 5.286426 1.519413 0.000000 1.854977 5.351919 3.902553 4.568459 4.316198 3.674098 2.819616 4.310561 3.598174 2.525932 2.962580 3.349898 0.000000 2.840926 6.594420 5.308980 5.529909 5.655347 2.382660 2.367992 5.484435 5.014268 1.471177 4.273936 4.535826 1.427400 0.000000 2.892057 5.590138 3.217394 5.349745 4.293465 4.805770 4.221621 4.780647 3.397072 3.792662 3.225081 3.337685 1.417767 2.426318 0.000000 4.178797 7.764891 6.018740 6.887770 6.704968 2.755640 3.615161 6.732055 5.980955 2.456721 5.393935 5.434081 2.487011 1.415084 2.824323 0.000000 4.200263 6.923169 4.272497 6.734587 5.589205 4.995192 5.018814 6.162181 4.693229 4.263424 4.595000 4.473135 2.461847 2.794278 1.410547 2.430183 0.000000 4.723093 7.910345 5.593270 7.410203 6.681988 4.157311 4.788873 7.023617 5.853075 3.754525 5.528455 5.410131 2.869270 2.437703 2.458819 1.403554 1.414901 0.000000 3.198077 3.907789 2.715571 4.426367 4.135025 6.098366 5.206202 3.498889 2.891804 5.082245 2.176013 1.098576 2.953043 4.088402 2.599565 4.753626 3.543988 4.530848 0.000000 3.093663 3.183701 3.877475 3.433701 4.528626 6.034254 4.916200 2.728449 3.511782 5.067333 2.145771 1.103126 3.601342 4.543753 3.899414 5.489657 4.962570 5.670270 1.787260 0.000000 3.907720 2.570674 2.791218 3.898224 3.865514 7.464613 6.210522 2.732329 2.766969 6.386789 2.160869 1.102479 4.383031 5.610564 4.182153 6.451882 5.248692 6.299125 1.789505 1.798893 0.000000 3.068768 4.980499 2.166075 5.116257 3.555556 5.797388 4.926024 4.349635 2.574140 4.703801 2.786205 2.938589 2.190617 3.432669 1.092328 3.915427 2.151224 3.430721 2.264832 3.760740 3.575240 0.000000 4.995959 8.685422 7.103009 7.648486 7.694591 2.372960 3.890124 7.609477 7.016481 2.613282 6.353165 6.386186 3.456867 2.157166 3.916846 1.093459 3.439076 2.191345 5.741688 6.325031 7.424528 5.008228 0.000000 5.054473 7.333396 4.297669 7.432663 5.912492 6.067079 6.087733 6.721715 4.988847 5.357696 5.136234 4.900934 3.442289 3.888824 2.162469 3.425758 1.094849 2.181782 3.897467 5.519158 5.498306 2.450208 4.355558 0.000000 5.816780 8.934260 6.457481 8.498261 7.672500 4.806275 5.745059 8.085520 6.832692 4.625987 6.571835 6.361661 3.963023 3.432016 3.450416 2.170492 2.185403 1.093764 5.417530 6.617959 7.196810 4.328699 2.536873 2.523573 0.000000 C8H7N3O6S 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 0 0 0 0 266.1670999999999 AuxInfo=1/0/N:12,18,17,16,15,14,13,11,10,8,9,6,7,2,4,3,5,1/E:(10,11)(12,13)(14,15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:25SO1O1O1O1O1O1NNNCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s1;s10s13;s13;s14;s15;s16s17;s12;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6542148 0.2679180 0.2115095 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= 8001 NPrTT= 41439 LenC2= 7079 LenP2D= 22999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1320.47060889955 -1318.94501355359 1.525595345955 -1319.74544893601 -0.800435382421 -1316.86158581568 2.883863120333 -1320.98730582753 -4.125720011853 -1320.49812622654 0.489179600999 -1321.10738619507 -0.609259968533 -1321.24378990728 -0.136403712213 -1321.24096122616 0.002828681123 -1321.23238835856 0.008572867597 -1321.25631554294 -0.023927184374 -1321.25801094271 -0.001695399778 -1321.25804493275 -0.000033990039 -1321.25804920496 -0.000004272207 -1321.25825284171 -0.000203636746 -1321.25823947471 0.000013367000 -1321.25825289550 -0.000013420793 -1321.25825339405 -0.000000498551 -1321.25825348790 -0.000000093848 -1321.25825357100 -0.000000083106 -1321.25825357522 -0.000000004217 -1321.25825357526 -0.000000000035 -1321.25825357530 -0.000000000048 -1321.25825357532 -0.000000000012 -1321.25825357534 -0.000000000020 -1321.25825358 25 1.316381821626e+03 -6.082171980675e+03 1.957169663073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387070. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.18D-14 1.28D-09 XBig12= 8.23D+02 1.43D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 1.06D+03 6.93D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 2.17D+00 2.13D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 3.82D-03 5.86D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 1.50D-06 1.34D-04. 24 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 1.07D-10 7.88D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 2.14D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 400 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.627 4.639 176.545 -7.915 10.280 85.797 528.165 47.869 488.927 -42.713 76.142 178.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558.700S Sat Dec 9 01:28:21 2017 -88.16089 -18.84983 -18.84648 -18.84589 -18.84556 -18.82848 -18.82368 -14.25095 -14.24821 -14.23332 -10.07214 -10.00841 -10.00523 -9.96369 -9.96195 -9.96004 -9.95723 -9.94843 -7.75962 -5.78350 -5.77814 -5.76846 -1.16350 -1.15022 -1.13308 -1.00799 -1.00338 -0.97834 -0.85334 -0.83337 -0.77069 -0.75853 -0.70146 -0.68927 -0.66788 -0.66218 -0.60367 -0.56943 -0.54934 -0.53509 -0.52656 -0.51379 -0.49936 -0.49316 -0.48520 -0.48043 -0.47744 -0.47398 -0.46583 -0.44849 -0.43886 -0.43100 -0.41013 -0.40721 -0.38376 -0.38029 -0.36093 -0.34696 -0.31686 -0.31189 -0.30765 -0.30178 -0.29130 -0.28838 -0.28537 -0.28218 -0.28114 -0.27783 -0.26214 -0.24579 -0.17104 -0.16599 -0.16032 -0.09441 -0.07629 -0.05512 -0.04641 -0.00076 0.00452 0.04557 0.05186 0.07324 0.08493 0.09364 0.09655 0.10110 0.11133 0.11722 0.12637 0.13588 0.14197 0.15469 0.16787 0.18522 0.19737 0.19934 0.20445 0.21274 0.22145 0.23066 0.24455 0.25098 0.26709 0.28541 0.29631 0.29946 0.31606 0.32001 0.32468 0.33503 0.33980 0.35164 0.35497 0.36481 0.37115 0.39226 0.40090 0.41472 0.43178 0.45104 0.45391 0.47165 0.47787 0.48568 0.49895 0.50041 0.50983 0.51295 0.52389 0.54523 0.55041 0.56482 0.57105 0.58355 0.59374 0.59511 0.61840 0.62364 0.63856 0.65272 0.66891 0.67648 0.68690 0.69298 0.70204 0.71710 0.73892 0.75265 0.75901 0.78090 0.79932 0.81167 0.83527 0.85813 0.88110 0.89953 0.91067 0.92278 0.93529 0.96305 0.98360 1.01748 1.02898 1.09297 1.10942 1.13247 1.14963 1.16338 1.20072 1.22310 1.26209 1.33526 1.36296 1.44008 1.52063 1.54960 1.62506 1.68760 1.71746 1.73975 5.08781 5.15451 5.29760 7.42010 22.22803 22.41660 22.49424 22.52488 22.58044 22.60997 22.62251 22.73000 31.20230 31.24309 31.32172 41.39597 41.42676 41.42992 41.49560 41.52541 41.53027 191.67647 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 22 23 24 25 S O O O O O O N N N C C C C C C C C H H H H H H H 0.450437 -0.166536 -0.195711 -0.134843 -0.149017 -0.189765 -0.180978 0.149922 0.172646 0.012044 -0.156978 -0.633717 -0.335630 0.434491 -0.153347 -0.336059 -0.263428 -0.202945 0.270358 0.254149 0.274108 0.283939 0.292733 0.252284 0.251842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O O O N N N C C C C C C C C 0.450437 -0.166536 -0.195711 -0.134843 -0.149017 -0.189765 -0.180978 0.149922 0.172646 0.012044 -0.156978 0.164898 -0.335630 0.434491 0.130593 -0.043326 -0.011144 0.048897 0.00000 -1.39284879e+00 2.14622191e+00 1.20377193e+00 2.31627092e+02 4.63896303e+00 1.76544782e+02 -7.91539263e+00 1.02803404e+01 8.57965725e+01 -8.4754 -1.7058 -0.0015 0.0016 0.0019 1.7108 20.8371 42.2929 52.2709 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 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|A|A|A|A|A|A|A|A|A|A|A|A 20.7892 42.2902 52.2333 78.5442 94.9996 109.0382 143.8231 149.9113 176.2632 191.4454 198.7417 219.3516 231.8616 283.1583 298.2154 309.3723 348.4024 382.8886 398.9303 429.1964 441.5175 458.2524 489.3506 534.9282 556.0583 634.3509 641.9831 661.6307 673.0757 679.1907 718.8487 727.7009 754.6251 766.3026 787.6067 789.5715 891.1496 980.6470 1004.4415 1016.7381 1043.0034 1069.1362 1085.3853 1101.7066 1126.7620 1144.1839 1163.9622 1183.7837 1203.9968 1209.6850 1276.5558 1355.2578 1380.1595 1393.4461 1411.9806 1425.2089 1430.6880 1453.0108 1458.1444 1458.8188 1571.9034 1592.2778 3017.7320 3115.5287 3140.6807 3149.7239 3166.3386 3176.0401 3186.5997 10.3066 8.9657 13.4874 10.0631 8.7738 11.1530 6.3560 9.3178 7.8256 3.8912 1.2965 6.1333 8.8333 6.0754 3.7988 4.2752 9.9325 12.1406 11.7659 4.2793 9.9794 8.3702 4.3878 6.5805 7.0973 6.0769 6.9709 5.8730 6.4926 7.8654 3.8249 6.2468 8.0379 8.8028 1.5700 5.7482 1.3139 1.3560 1.3448 7.0120 2.9295 1.7956 1.6329 2.3622 5.0496 2.0214 12.6589 1.1414 7.6878 11.0148 1.4705 9.9979 5.6099 1.4428 4.2388 2.6279 4.7890 1.3972 1.2758 1.3290 6.3536 6.1114 1.0365 1.1009 1.0984 1.0875 1.0905 1.0946 1.0998 0.0026 0.0094 0.0217 0.0366 0.0467 0.0781 0.0775 0.1234 0.1432 0.0840 0.0302 0.1739 0.2798 0.2870 0.1990 0.2411 0.7104 1.0487 1.1032 0.4644 1.1462 1.0356 0.6191 1.1094 1.2930 1.4408 1.6927 1.5147 1.7330 2.1377 1.1645 1.9490 2.6969 3.0456 0.5738 2.1114 0.6148 0.7683 0.7994 4.2708 1.8777 1.2093 1.1334 1.6893 3.7772 1.5592 10.1047 0.9424 6.5660 9.4967 1.4119 10.8194 6.2959 1.6506 4.9792 3.1449 5.7754 1.7380 1.5982 1.6664 9.2496 9.1292 5.5613 6.2958 6.3836 6.3564 6.4414 6.5057 6.5797 1.0436 1.6016 0.2144 0.0663 0.3224 1.1420 0.8344 0.5942 7.6920 3.5864 2.2622 3.8186 10.6330 1.2054 1.6349 1.0959 1.8381 1.7518 3.1227 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