Gaussian 09 GINC-KIMIK2073 CBGUSER 000117802 EM64L-G09RevD.01 3-Oct-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 204.16219999999993 0 1 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25875.inp" -scrdir="/scratch/" chk=000117802.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 000117802 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 7 8 9 24 6 12 23 25 26 9 15 16 10 11 17 18 13 19 14 20 13 14 21 22 1.4516 1.4674 1.7633 1.7207 1.4195 1.0095 1.4222 1.4088 1.0305 1.0271 1.0295 1.5301 1.1043 1.1157 1.4032 1.3994 1.1063 1.1092 1.3876 1.0976 1.3917 1.0978 1.4192 1.4145 1.0875 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 2 2 2 3 3 7 9 6 6 12 5 5 25 1 1 1 9 9 15 1 1 10 4 4 4 7 7 17 8 8 13 8 8 14 5 5 13 10 10 12 11 11 12 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 24 12 23 23 25 26 26 9 15 16 15 16 16 10 11 11 7 17 18 17 18 18 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 119.6319 107.6245 108.8542 106.6733 108.2451 104.8376 111.3791 122.3863 109.3158 117.3315 112.5327 108.3191 106.7237 111.5477 112.896 109.9715 110.4674 108.1575 103.403 120.231 120.2301 119.4784 111.6811 109.6901 102.9869 111.8304 110.9785 109.3067 120.7947 119.699 119.5052 120.9905 119.7313 119.2763 117.97 121.9793 119.8791 119.4938 120.0878 120.3972 119.3119 119.3848 121.2677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 24 24 24 12 12 23 23 6 6 23 23 1 1 1 15 15 15 16 16 16 1 1 11 11 1 1 10 10 8 8 19 19 8 8 20 20 5 5 14 14 5 5 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 7 17 18 25 26 25 26 13 14 13 14 4 17 18 4 17 18 4 17 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 158.1224 -76.787 38.1235 28.5766 153.6672 -91.4222 -86.0965 38.994 153.9046 -154.1035 23.053 -22.5983 154.5582 90.9707 -91.8728 61.7232 -62.8386 -179.1281 28.1176 -89.6272 -114.8656 127.3896 -162.4777 22.293 -22.2365 162.5342 -65.9629 57.3941 179.7414 167.6057 -69.0373 53.31 55.099 178.456 -59.1967 179.8426 0.2254 2.6648 -176.9525 -179.6531 -0.1567 -2.4752 177.0212 -1.6844 179.984 177.9336 -0.398 1.3085 179.1692 -178.1902 -0.3295 -174.8357 3.4906 0.4975 178.8238 174.833 -2.9861 -0.3074 -178.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5739 LenP2D= 19006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.80D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00348 0.00794 0.01012 0.01375 0.01522 0.01818 0.01877 0.01932 0.02022 0.02064 0.02115 0.02132 0.02156 0.02215 0.02446 0.03128 0.04326 0.04704 0.05652 0.06119 0.07960 0.08575 0.09337 0.11662 0.12186 0.12921 0.14888 0.15433 0.15821 0.15980 0.15988 0.16000 0.16116 0.16149 0.18451 0.20367 0.21285 0.21719 0.22004 0.22578 0.23494 0.24873 0.24935 0.25191 0.26196 0.27107 0.29040 0.32066 0.32838 0.33003 0.33204 0.33929 0.33947 0.35080 0.35392 0.40236 0.41323 0.42112 0.42735 0.42874 0.43569 0.44174 0.44268 0.44405 0.45135 0.46157 0.46595 0.49747 0.57311 0.60372 0.92095 RFO step: Lambda=-8.03541099D-08. 1 2 3 0.00257410 0.00000351 0.00000000 0.00000258 0.00000017 0.00000017 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 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 3.09006 3.13572 3.68895 3.53789 2.74727 1.90207 2.64752 2.63898 1.92785 1.93656 1.93747 2.89713 2.08356 2.08265 2.66248 2.65713 2.10336 2.08901 2.65229 2.06941 2.65998 2.07024 2.70362 2.69852 2.07187 2.06720 2.13307 1.87828 1.89113 1.82683 1.85511 1.86364 1.86394 2.18211 2.01455 2.08541 2.00395 2.00565 2.00976 1.91699 1.81893 1.78370 2.00662 1.96526 1.95234 2.07421 2.06543 2.14157 1.96222 1.95880 1.85183 1.92666 1.88430 1.87483 2.06767 2.09652 2.11835 2.07236 2.09770 2.11260 2.07980 2.11850 2.08483 2.10260 2.09045 2.09005 2.09681 2.09284 2.09347 2.90767 -1.21712 0.81793 0.61430 2.77269 -1.47545 -1.34821 0.81018 2.84523 -2.65274 0.42318 -0.33128 2.74464 1.61173 -1.59554 0.97860 -1.20585 3.03461 1.22820 -1.16256 -1.96472 1.92772 3.10077 -0.02867 0.01242 -3.11702 -1.20617 0.99576 3.04032 3.03273 -1.04853 0.99604 0.76903 2.97096 -1.26766 3.10609 0.00269 0.03320 -3.07020 -3.10644 0.00084 -0.03321 3.07406 -0.00965 -3.13763 3.09325 -0.03473 0.00960 3.13866 -3.09738 0.03169 3.14104 -0.01416 -0.01247 3.11551 -3.14128 0.01284 0.01250 -3.11656 -0.00001 0.00004 0.00004 -0.00014 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00015 -0.00002 -0.00044 0.00000 -0.00008 -0.00012 0.00000 0.00002 0.00007 0.00002 0.00008 0.00000 -0.00001 0.00011 0.00010 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00023 -0.00018 0.00010 -0.00027 -0.00004 0.00016 0.00019 0.00004 0.00014 -0.00014 0.00019 0.00009 0.00002 -0.00006 -0.00008 -0.00015 0.00026 0.00002 -0.00006 0.00005 0.00010 -0.00015 0.00002 0.00014 0.00023 -0.00012 -0.00008 -0.00019 0.00007 -0.00010 0.00003 0.00008 -0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00241 0.00264 0.00248 0.00241 0.00264 0.00249 0.00251 0.00274 0.00259 0.00079 0.00080 0.00113 0.00113 0.00087 0.00087 -0.00128 -0.00124 -0.00123 -0.00016 -0.00052 0.00094 0.00058 0.00021 -0.00003 -0.00094 -0.00117 -0.00018 -0.00008 -0.00042 -0.00020 -0.00010 -0.00045 -0.00038 -0.00028 -0.00062 -0.00012 -0.00014 -0.00013 -0.00016 0.00004 0.00010 0.00005 0.00011 0.00008 0.00004 0.00011 0.00007 0.00008 0.00010 0.00002 0.00004 -0.00020 -0.00016 0.00004 0.00008 0.00012 0.00010 -0.00012 -0.00014 0.00001 0.00004 0.00002 -0.00020 -0.00005 0.00005 0.00006 0.00000 0.00000 -0.00005 -0.00006 -0.00006 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00006 -0.00005 0.00001 0.00001 0.00004 0.00005 0.00002 0.00013 0.00004 0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00007 -0.00012 0.00007 0.00004 0.00006 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00082 0.00084 0.00083 0.00084 0.00086 0.00085 0.00085 0.00088 0.00086 0.00042 0.00041 0.00036 0.00035 0.00033 0.00032 -0.00050 -0.00055 -0.00051 -0.00097 -0.00126 0.00027 -0.00002 0.00048 0.00115 -0.00081 -0.00014 -0.00013 -0.00015 -0.00002 -0.00021 -0.00023 -0.00009 -0.00012 -0.00015 -0.00001 0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00014 -0.00001 -0.00015 0.00002 0.00010 0.00008 0.00015 -0.00012 -0.00024 0.00002 -0.00010 0.00050 0.00043 -0.00015 -0.00023 -0.00047 -0.00035 0.00020 0.00032 0.00010 0.00018 -0.00001 -0.00064 -0.00005 -0.00003 -0.00006 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00008 0.00009 0.00005 -0.00002 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00021 -0.00012 0.00008 -0.00032 -0.00006 0.00022 0.00014 0.00005 0.00015 -0.00010 0.00023 0.00012 0.00015 -0.00002 -0.00003 -0.00015 0.00024 0.00000 -0.00009 0.00004 0.00013 -0.00017 0.00004 0.00007 0.00011 -0.00006 -0.00005 -0.00013 0.00009 -0.00013 0.00004 0.00010 -0.00002 -0.00008 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00322 0.00348 0.00331 0.00325 0.00351 0.00334 0.00337 0.00362 0.00346 0.00121 0.00121 0.00149 0.00148 0.00120 0.00119 -0.00178 -0.00179 -0.00174 -0.00112 -0.00178 0.00121 0.00056 0.00069 0.00112 -0.00174 -0.00131 -0.00031 -0.00023 -0.00044 -0.00041 -0.00033 -0.00054 -0.00050 -0.00042 -0.00063 -0.00007 -0.00015 -0.00008 -0.00016 0.00004 -0.00004 0.00004 -0.00004 0.00011 0.00014 0.00018 0.00022 -0.00004 -0.00014 0.00004 -0.00006 0.00031 0.00027 -0.00011 -0.00015 -0.00035 -0.00025 0.00008 0.00018 3.09016 3.13591 3.68895 3.53725 2.74722 1.90204 2.64746 2.63898 1.92786 1.93658 1.93743 2.89715 2.08356 2.08265 2.66256 2.65722 2.10341 2.08899 2.65224 2.06942 2.65994 2.07024 2.70363 2.69853 2.07189 2.06721 2.13328 1.87816 1.89121 1.82651 1.85505 1.86386 1.86408 2.18216 2.01470 2.08530 2.00419 2.00577 2.00991 1.91698 1.81890 1.78355 2.00686 1.96526 1.95225 2.07425 2.06557 2.14140 1.96226 1.95887 1.85195 1.92660 1.88425 1.87470 2.06775 2.09640 2.11839 2.07246 2.09767 2.11253 2.07981 2.11852 2.08478 2.10263 2.09045 2.09003 2.09682 2.09283 2.09347 2.91090 -1.21364 0.82124 0.61755 2.77619 -1.47211 -1.34484 0.81380 2.84869 -2.65153 0.42438 -0.32979 2.74612 1.61293 -1.59435 0.97683 -1.20764 3.03287 1.22707 -1.16434 -1.96350 1.92827 3.10146 -0.02755 0.01068 -3.11833 -1.20648 0.99553 3.03989 3.03232 -1.04886 0.99550 0.76853 2.97054 -1.26830 3.10602 0.00254 0.03312 -3.07036 -3.10639 0.00080 -0.03317 3.07402 -0.00954 -3.13749 3.09343 -0.03451 0.00955 3.13852 -3.09734 0.03163 3.14135 -0.01389 -0.01258 3.11536 3.14155 0.01259 0.01258 -3.11638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000017 0.008672 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.695079e-07 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 1 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 7 8 9 24 6 12 23 25 26 9 15 16 10 11 17 18 13 19 14 20 13 14 21 22 1.6352 1.6594 1.9521 1.8722 1.4538 1.0065 1.401 1.3965 1.0202 1.0248 1.0253 1.5331 1.1026 1.1021 1.4089 1.4061 1.1131 1.1055 1.4035 1.0951 1.4076 1.0955 1.4307 1.428 1.0964 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 9 6 6 12 5 5 25 1 1 1 9 9 15 1 1 10 4 4 4 7 7 17 8 8 13 8 8 14 5 5 13 10 10 12 11 11 12 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 8 7 8 8 24 12 23 23 25 26 26 9 15 16 15 16 16 10 11 11 7 17 18 17 18 18 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 122.216 107.6175 108.3535 104.6696 106.2899 106.7788 106.7957 125.0259 115.4251 119.485 114.8181 114.9156 115.1509 109.8356 104.217 102.1983 114.9711 112.6009 111.8606 118.8434 118.3405 122.7029 112.4272 112.231 106.1022 110.3894 107.9623 107.4198 118.4686 120.1218 121.3724 118.7377 120.1891 121.0433 119.1635 121.3812 119.4517 120.4703 119.7741 119.751 120.1383 119.9109 119.9469 -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 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 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 24 24 24 12 12 23 23 6 6 23 23 1 1 1 15 15 15 16 16 16 1 1 11 11 1 1 10 10 8 8 19 19 8 8 20 20 5 5 14 14 5 5 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 9 15 16 9 15 16 9 15 16 10 11 10 11 10 11 7 17 18 25 26 25 26 13 14 13 14 4 17 18 4 17 18 4 17 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 166.5975 -69.7359 46.8639 35.1966 158.8632 -84.5369 -77.2468 46.4198 163.0196 -151.9909 24.2462 -18.981 157.2561 92.3453 -91.4176 56.0698 -69.0903 173.8702 70.3704 -66.6096 -112.5699 110.45 177.6609 -1.6428 0.7116 -178.592 -69.1086 57.0527 174.1977 173.7624 -60.0763 57.0687 44.062 170.2234 -72.6317 177.9659 0.1543 1.902 -175.9096 -177.9857 0.0481 -1.903 176.1308 -0.5529 -179.7731 177.2301 -1.9901 0.5498 179.832 -177.4666 1.8156 179.9681 -0.8115 -0.7146 178.5057 180.0179 0.7359 0.7162 -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 0 204.16219999999993 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451617 0.000000 1.467414 2.523266 0.000000 3.157297 4.245103 2.645008 0.000000 5.930944 6.540776 6.517573 7.982789 0.000000 6.844562 7.270634 7.622805 9.037649 1.422185 0.000000 1.763280 2.601216 2.597540 2.441455 6.646644 7.448107 0.000000 1.720676 2.585010 2.587482 4.269473 4.211207 5.152155 2.761122 0.000000 2.726176 3.903504 2.833664 1.419455 7.010024 7.955135 1.530067 3.481325 0.000000 2.713079 3.839471 2.936768 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31773 -18.74922 -18.74190 -18.73878 -14.06595 -14.04259 -9.98092 -9.95876 -9.94177 -9.94059 -9.93961 -9.93444 -9.93297 -9.93209 -7.92119 -5.94114 -5.93791 -5.93616 -1.08247 -0.96205 -0.93783 -0.92426 -0.82515 -0.77803 -0.74981 -0.71605 -0.70476 -0.63513 -0.60316 -0.58792 -0.55112 -0.51999 -0.50288 -0.49022 -0.47842 -0.47668 -0.43958 -0.43343 -0.42876 -0.42101 -0.41015 -0.39555 -0.38736 -0.37839 -0.37156 -0.35853 -0.33570 -0.30494 -0.28442 -0.27572 -0.26380 -0.25554 -0.25319 -0.24549 -0.23678 -0.21056 -0.20739 -0.07129 -0.06536 0.02441 0.02865 0.03718 0.04413 0.05058 0.05608 0.08067 0.08995 0.09591 0.10271 0.10746 0.11048 0.12179 0.13456 0.14028 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-0.25519 -0.23014 -0.16643 0.26794 -0.09970 -0.00727 -0.12249 0.02792 0.10800 -0.09097 0.12357 -0.02750 0.04178 -0.22390 -0.03906 -0.04182 0.23356 0.09663 0.02938 0.11311 -0.14571 -0.08995 0.23244 -0.21288 0.21023 -0.16249 -0.64479 0.24014 0.15323 -0.71049 0.38722 0.12592 -0.03179 -0.54752 -0.40391 -0.02506 -0.25301 -0.01855 0.01898 0.22641 0.29707 0.14079 -0.13772 -0.23088 -0.08870 0.10281 -0.23920 0.78242 -1.40161 0.84926 0.16491 -0.41610 0.46475 0.29203 -0.04197 -0.23679 0.30425 -0.20793 0.17802 -0.33505 -0.10348 0.02603 0.02855 0.06111 -0.13435 0.06980 0.08066 -0.22618 0.06435 0.09720 0.06872 -0.01618 -0.01269 0.00122 0.01528 -0.00260 -0.03176 -0.01370 -0.00005 0.01046 -0.01186 0.00817 -0.00326 -0.02086 -0.00164 -0.08681 0.03304 -0.00001 -0.00035 -0.00079 -0.00619 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74088 1.22761 0.97452 1.00662 1.14439 0.41643 1.80058 1.80012 1.80019 0.20797 0.20713 0.20820 0.76203 0.75802 0.75166 0.46107 0.20739 0.39876 1.13252 0.85908 0.95425 1.02986 1.24641 1.05480 1.11334 0.46396 0.34393 0.37336 1.13248 0.85918 0.94527 1.03216 1.19398 1.01422 1.21666 0.44088 0.31017 0.47975 1.13227 0.85959 0.93935 0.89042 1.12827 1.22781 1.11047 0.40093 0.43699 0.31451 1.15922 0.83109 0.82651 0.76396 0.93054 0.95088 1.18336 0.14631 0.16972 0.44265 1.15948 0.83093 0.85844 0.77868 1.02363 0.93748 1.06076 0.34696 0.19648 0.31550 1.17417 0.81407 0.72381 0.71830 0.94072 0.92357 0.86863 0.24453 0.15189 0.10296 1.17414 0.81393 0.73906 0.54105 0.86812 0.93908 0.89519 -0.06740 0.08029 0.20737 1.17437 0.81432 0.74374 0.58520 0.84859 0.86370 0.88994 0.12129 0.13435 0.13420 1.17438 0.81400 0.75577 0.51697 0.93897 0.91947 0.75848 0.04106 0.08519 0.17938 1.17438 0.81400 0.75456 0.53716 0.91284 0.93621 0.76587 -0.04163 0.17921 0.19667 1.17445 0.81403 0.77436 0.31918 0.83975 0.93566 0.78755 -0.09860 -0.17509 0.16127 1.17429 0.81411 0.74604 0.54566 0.91125 0.91755 0.82097 0.09362 0.14602 0.24596 1.17428 0.81414 0.74566 0.51211 0.92737 0.90709 0.81906 0.17149 0.08295 0.23437 0.50140 0.23190 0.49425 0.19023 0.51698 0.27570 0.51183 0.25669 0.50873 0.21760 0.50834 0.21321 0.51620 0.24014 0.51705 0.23854 0.49390 0.19636 0.45763 0.15634 0.50362 0.21386 0.50245 0.20143 -6.4209 -1.2250 4.0492 7.6892 -103.0105 -85.1340 -98.5609 -1.0947 6.8913 -2.7919 -7.4420 10.4345 -2.9924 -1.0947 6.8913 -2.7919 -145.8844 26.0732 19.4393 -47.0791 -40.8474 -17.1670 -29.1432 10.0911 16.6008 -24.1098 -4448.8584 -536.1628 -537.6943 32.1932 144.3570 44.9085 -84.6127 132.5283 -105.4937 -670.2974 -796.0692 -199.6488 -63.1682 22.1242 10.2828 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 0 204.16219999999993 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635188 0.000000 1.659352 2.884499 0.000000 3.313778 4.624154 2.772996 0.000000 6.068367 6.750638 6.711625 8.051697 0.000000 6.981627 7.421876 7.812083 9.193906 1.401008 0.000000 1.952110 2.901172 2.864406 2.482844 6.928385 7.813767 0.000000 1.872172 2.847241 2.828650 4.425116 4.196933 5.144049 3.070149 0.000000 2.862193 4.205453 3.039720 1.453794 7.117555 8.167987 1.533095 3.637067 0.000000 2.834622 4.088869 3.073513 4.511635 3.724204 4.939015 3.861437 1.408923 3.885058 0.000000 2.825141 3.125377 4.090805 5.639909 3.741185 4.351789 3.843040 1.406091 4.677759 2.470392 0.000000 4.672117 5.397737 5.372458 6.780272 1.396488 2.481702 5.592189 2.800658 5.862642 2.460344 2.457429 0.000000 4.140394 5.213756 4.454356 5.787504 2.438087 3.760107 5.075604 2.416651 5.058844 1.403533 2.838376 1.430692 0.000000 4.139311 4.503921 5.212785 6.708077 2.462965 2.945261 5.066570 2.421086 5.694246 2.844784 1.407603 1.427993 2.468827 0.000000 2.466498 3.131113 3.729053 3.463257 6.542672 7.288785 1.102573 3.057777 2.234558 3.992409 3.459607 5.268203 5.005505 4.596982 0.000000 2.436084 2.911242 3.192968 2.680033 7.930479 8.772177 1.102090 3.936325 2.205369 4.814573 4.632641 6.573779 6.080634 5.942642 1.826248 0.000000 3.008302 4.524145 3.149223 2.139351 6.223069 7.337673 2.185929 3.185745 1.113051 3.116208 4.273047 5.039476 4.154209 5.083375 2.596491 3.116451 0.000000 3.841008 5.030746 4.124579 2.055971 7.762927 8.756801 2.148889 4.542430 1.105457 4.801577 5.432600 6.576429 5.854788 6.386221 2.536765 2.604035 1.788191 0.000000 2.944297 4.397612 2.593374 3.898629 4.618661 5.908017 3.880882 2.175511 3.581901 1.095086 3.452733 3.461675 2.183902 3.938695 4.276498 4.767043 2.822969 4.553256 0.000000 2.930752 2.672719 4.422235 5.944501 4.641935 5.030448 3.849114 2.174043 4.975856 3.454147 1.095522 3.457702 3.932883 2.184480 3.362692 4.439804 4.794705 5.663466 4.342049 0.000000 5.002322 6.182400 5.037188 6.211684 2.668760 4.069085 5.867283 3.414556 5.609966 2.168010 3.934636 2.192194 1.096387 3.461844 5.876679 6.883814 4.615954 6.372469 2.518347 5.028900 0.000000 4.995924 5.095739 6.188090 7.672543 2.712328 2.630411 5.848429 3.416076 6.595517 3.938587 2.171091 2.189841 3.461299 1.093913 5.248074 6.661948 6.036985 7.214807 5.032231 2.518226 4.367714 0.000000 6.618324 7.450077 7.055196 8.310807 1.020174 2.056900 7.461402 4.771349 7.463610 4.018279 4.550830 2.096034 2.620847 3.379457 7.161527 8.493969 6.489378 8.106394 4.741067 5.521754 2.410541 3.726631 0.000000 2.789255 4.114109 1.870762 1.006533 7.732490 8.895505 2.615161 3.987563 1.993061 4.054527 5.277775 6.432448 5.397503 6.371552 3.663991 2.822802 2.443747 2.880848 3.373022 5.608464 5.833182 7.364980 7.991174 0.000000 7.145898 7.552234 8.125157 9.287707 2.053840 1.024781 7.757988 5.355814 8.147695 5.295089 4.450412 2.896402 4.215759 3.087825 7.110060 8.712991 7.349971 8.627740 6.299944 5.020422 4.614042 2.596425 2.742430 9.086131 0.000000 7.096539 7.344562 7.948987 9.580728 2.055298 1.025263 8.113556 5.324615 8.606025 5.256901 4.419114 2.875477 4.182947 3.063405 7.613766 9.005653 7.845006 9.263236 6.245874 4.975871 4.577092 2.574234 2.733000 9.201269 1.730439 0.000000 1.2723204 0.2911098 0.2670595 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5698 LenP2D= 18656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.63205092962 -1043.63490484684 -0.002853917221 -1044.02293252343 -0.388027676586 -1044.06755657561 -0.044624052184 -1044.12217320433 -0.054616628716 -1044.13043660465 -0.008263400318 -1044.13109510420 -0.000658499547 -1044.13120103920 -0.000105935000 -1044.13121317801 -0.000012138819 -1044.13102896223 0.000184215784 -1044.13102909791 -0.000000135679 -1044.13102932896 -0.000000231050 -1044.13102939363 -0.000000064666 -1044.13102941631 -0.000000022683 -1044.13102941799 -0.000000001680 -1044.13102941804 -0.000000000053 -1044.13102941804 0.000000000002 -1044.13102941806 -0.000000000018 -1044.13102942 18 1.041781646649e+03 -4.567741265536e+03 1.425544400847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52616524e+00 -4.81935154e-01 1.59307425e+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 26 16 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.040436229 -0.013798504 0.093106324 0.004357987 -0.141006601 -0.123454121 0.070690504 0.150719875 -0.040849987 0.026100230 0.019053080 -0.015293641 0.004983515 0.005328191 0.017288498 -0.004289391 -0.009517702 -0.015832553 0.034647865 -0.031828680 0.061348984 -0.058290171 0.014082281 0.013728082 -0.000485248 0.003475425 0.009752799 0.012178571 0.011770985 0.004395339 0.007408768 -0.016415920 -0.003068528 -0.016543788 0.010551650 -0.001415969 -0.002022605 -0.001883134 -0.000691083 -0.003938005 0.001640513 0.000832115 -0.008244931 0.003075901 -0.005593022 -0.004456057 0.008398761 -0.007993413 -0.006753021 -0.002140209 0.004760145 -0.008734563 -0.003134612 -0.001363894 -0.000152947 -0.001171525 -0.001125886 0.001000213 0.001317300 -0.000285019 -0.002202618 0.004661640 0.001459722 -0.004736813 -0.003755246 -0.001032877 0.004828275 -0.001471673 -0.006680465 -0.001645516 -0.007985646 0.008551160 0.003515418 -0.001902782 0.010575394 -0.006779441 0.001936632 -0.001118106 0.150719875 0.033744256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.21263585768 -1044.21265274352 -0.000016885844 -1044.21265202216 0.000000721359 -1044.21265296484 -0.000000942675 -1044.21265300395 -0.000000039112 -1044.21265301937 -0.000000015420 -1044.21265302549 -0.000000006115 -1044.21265302560 -0.000000000114 -1044.21265302564 -0.000000000045 -1044.21265302563 0.000000000011 -1044.21265303 10 1.040127392652e+03 -4.484846343392e+03 1.385605026272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288191 -18.759793 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17 H 1S 2S 18 H 1S 2S 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 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74103 1.22738 0.97780 1.00537 1.12729 0.62905 1.79781 1.79623 1.79747 0.20944 0.20824 0.20940 0.70681 0.70020 0.70202 0.50729 0.29547 0.46209 1.13287 0.85891 0.97900 1.02016 1.24636 0.95061 1.06066 0.50951 0.37006 0.41191 1.13282 0.85899 0.97137 1.01679 1.18219 0.87902 1.21012 0.48108 0.32806 0.51789 1.13234 0.85950 0.94539 0.90493 1.14113 1.20211 1.09761 0.41955 0.43434 0.29738 1.15905 0.83134 0.81136 0.72410 0.91760 0.96227 1.22810 0.13925 0.18496 0.45748 1.15922 0.83134 0.83198 0.73432 1.06940 1.00780 1.00315 0.40784 0.26773 0.22828 1.17444 0.81403 0.73495 0.73911 0.90645 0.90438 0.80231 0.24949 0.14210 0.11705 1.17438 0.81398 0.74003 0.59057 0.79148 0.93042 0.87170 -0.02881 0.01538 0.22432 1.17439 0.81433 0.74221 0.59549 0.86805 0.83314 0.89075 0.12443 0.11532 0.13290 1.17440 0.81405 0.75660 0.53125 0.93036 0.92031 0.75868 0.04370 0.08489 0.18695 1.17440 0.81405 0.75536 0.54358 0.90189 0.93831 0.76790 -0.03696 0.16706 0.20537 1.17447 0.81407 0.77430 0.30652 0.84045 0.93440 0.77923 -0.06939 -0.19955 0.15243 1.17431 0.81415 0.74529 0.54819 0.89925 0.91347 0.82059 0.09899 0.13585 0.25739 1.17431 0.81416 0.74571 0.52744 0.91556 0.90083 0.81667 0.15420 0.09488 0.25068 0.50425 0.23905 0.50141 0.18818 0.51156 0.27941 0.51129 0.25309 0.50674 0.20618 0.50764 0.21113 0.51266 0.25311 0.51257 0.24338 0.49480 0.18905 0.46131 0.16939 0.49680 0.20091 0.49627 0.20046 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 26 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.899587 -0.540046 -0.578330 -0.434281 -0.415492 -0.541055 -0.584317 -0.123444 -0.291004 -0.201173 -0.230952 0.493094 -0.407501 -0.394451 0.256699 0.310415 0.209030 0.235621 0.287079 0.281227 0.234234 0.244050 0.316147 0.369299 0.302287 0.303274 0.00000 -2.89752449e+00 -6.10781057e-01 1.73967286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3648 -1.5525 4.4218 8.7294 -96.8057 -86.7152 -99.5237 -4.5567 6.3261 -4.4239 -2.4575 7.6330 -5.1755 -4.5567 6.3261 -4.4239 -177.9700 28.0125 26.5256 -56.9738 -51.7922 -3.4212 -40.4846 8.5805 17.2765 -21.7692 -4498.4240 -591.2998 -595.3836 1.1542 74.6683 35.1424 -99.2990 141.5544 -123.1886 -719.1261 -805.7073 -226.5881 -94.0572 24.3555 16.1296 0 -1044.212653 3.708E-9 3.915E-5 -1.8270768,5.6749494,-3.8478726,-3.3877726,4.7032856,-3.2890367 C01 [X(C8H12N2O3S1)] -2.8975245 -0.6107811 1.7396729 @ -0.000183485 -0.000026833 0.000020714 -0.000005456 -0.000001241 0.000008475 0.000025039 0.000035638 -0.000004140 -0.000001583 0.000006185 0.000015756 -0.000013706 0.000015895 -0.000038901 -0.000003330 -0.000088816 -0.000008841 0.000016578 0.000015602 0.000038395 0.000210135 -0.000020427 -0.000080990 0.000008906 0.000004097 -0.000007069 -0.000070798 0.000014845 0.000009539 -0.000067111 0.000003955 0.000031509 -0.000009973 -0.000001212 0.000038008 0.000030997 -0.000017842 -0.000017806 0.000039621 -0.000009314 -0.000009612 0.000011669 -0.000013179 -0.000000572 0.000001195 0.000001170 -0.000005882 -0.000003143 0.000010851 0.000002308 -0.000001392 0.000004854 -0.000001349 0.000006205 -0.000002702 -0.000004828 0.000002033 -0.000005005 0.000003740 -0.000000776 0.000004989 -0.000006626 -0.000000771 -0.000003552 0.000001060 0.000010212 0.000013510 0.000008227 -0.000001283 0.000001690 -0.000015727 -0.000000952 0.000029971 0.000000993 0.000001170 0.000026873 0.000023618 204.16219999999993 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000117802 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26653.inp" -scrdir="/scratch/" chk=000117802-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 000117802 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000121 0.000042 0.058009 0.023574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.167726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.9012730455 172 396 172 57 57 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 26 26 26 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 0 204.16219999999993 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635188 0.000000 1.659353 2.884499 0.000000 3.313778 4.624154 2.772997 0.000000 6.068367 6.750637 6.711624 8.051697 0.000000 6.981627 7.421876 7.812083 9.193907 1.401008 0.000000 1.952110 2.901172 2.864406 2.482845 6.928384 7.813766 0.000000 1.872172 2.847241 2.828651 4.425117 4.196932 5.144049 3.070149 0.000000 2.862193 4.205452 3.039720 1.453794 7.117555 8.167987 1.533095 3.637067 0.000000 2.834622 4.088868 3.073513 4.511635 3.724204 4.939015 3.861437 1.408923 3.885058 0.000000 2.825141 3.125377 4.090805 5.639910 3.741184 4.351789 3.843039 1.406091 4.677760 2.470392 0.000000 4.672116 5.397736 5.372458 6.780272 1.396488 2.481702 5.592189 2.800658 5.862642 2.460344 2.457428 0.000000 4.140394 5.213756 4.454356 5.787504 2.438088 3.760107 5.075604 2.416650 5.058844 1.403533 2.838376 1.430693 0.000000 4.139311 4.503921 5.212785 6.708077 2.462964 2.945261 5.066570 2.421086 5.694246 2.844784 1.407603 1.427993 2.468827 0.000000 2.466498 3.131113 3.729054 3.463257 6.542671 7.288785 1.102573 3.057778 2.234558 3.992409 3.459608 5.268203 5.005505 4.596983 0.000000 2.436084 2.911243 3.192969 2.680033 7.930479 8.772177 1.102090 3.936326 2.205368 4.814573 4.632641 6.573779 6.080633 5.942643 1.826248 0.000000 3.008302 4.524144 3.149223 2.139352 6.223068 7.337673 2.185929 3.185745 1.113051 3.116208 4.273048 5.039475 4.154208 5.083375 2.596490 3.116450 0.000000 3.841008 5.030746 4.124579 2.055971 7.762927 8.756801 2.148889 4.542430 1.105457 4.801577 5.432601 6.576429 5.854788 6.386221 2.536765 2.604035 1.788191 0.000000 2.944298 4.397612 2.593375 3.898629 4.618661 5.908017 3.880882 2.175511 3.581901 1.095087 3.452734 3.461675 2.183902 3.938695 4.276498 4.767043 2.822969 4.553256 0.000000 2.930752 2.672719 4.422235 5.944502 4.641935 5.030448 3.849115 2.174043 4.975857 3.454147 1.095523 3.457702 3.932884 2.184480 3.362693 4.439805 4.794705 5.663467 4.342050 0.000000 5.002322 6.182400 5.037188 6.211684 2.668760 4.069086 5.867282 3.414555 5.609965 2.168010 3.934636 2.192194 1.096387 3.461843 5.876679 6.883814 4.615953 6.372468 2.518347 5.028900 0.000000 4.995923 5.095739 6.188090 7.672543 2.712328 2.630412 5.848428 3.416075 6.595517 3.938586 2.171090 2.189841 3.461300 1.093912 5.248073 6.661948 6.036985 7.214807 5.032231 2.518226 4.367714 0.000000 6.618324 7.450077 7.055196 8.310807 1.020175 2.056901 7.461402 4.771348 7.463610 4.018279 4.550830 2.096034 2.620848 3.379457 7.161528 8.493969 6.489378 8.106394 4.741068 5.521755 2.410542 3.726632 0.000000 2.789256 4.114109 1.870762 1.006534 7.732489 8.895505 2.615162 3.987564 1.993061 4.054527 5.277776 6.432448 5.397503 6.371553 3.663991 2.822803 2.443748 2.880848 3.373022 5.608465 5.833182 7.364980 7.991174 0.000000 7.145897 7.552233 8.125156 9.287707 2.053840 1.024780 7.757988 5.355813 8.147695 5.295089 4.450412 2.896402 4.215759 3.087825 7.110060 8.712991 7.349971 8.627740 6.299944 5.020421 4.614042 2.596425 2.742430 9.086131 0.000000 7.096539 7.344562 7.948988 9.580728 2.055298 1.025263 8.113555 5.324615 8.606026 5.256901 4.419115 2.875478 4.182948 3.063405 7.613766 9.005653 7.845007 9.263236 6.245875 4.975871 4.577093 2.574235 2.733000 9.201269 1.730438 0.000000 C8H12N2O3S 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 0 204.16219999999993 AuxInfo=1/0/N:13,14,10,11,9,7,12,8,6,5,4,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,12.1,13.1/rA:26SO1O1ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s4s7;s8;s8;s5;s10s12;s11s12;s7;s7;s9;s9;s10;s11;s13;s14;s5;s4;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2723204 0.2911098 0.2670595 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= 6328 NPrTT= 31704 LenC2= 5698 LenP2D= 18656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1043.66482863096 -1043.26300440080 0.401824230161 -1043.84861890532 -0.585614504519 -1043.62936050749 0.219258397826 -1044.12434430956 -0.494983802064 -1044.15993676679 -0.035592457229 -1044.20997376846 -0.050037001674 -1044.21213455209 -0.002160783631 -1044.21246185175 -0.000327299659 -1044.21259062417 -0.000128772417 -1044.21259539403 -0.000004769862 -1044.21266767968 -0.000072285649 -1044.21266706398 0.000000615698 -1044.21266789045 -0.000000826470 -1044.21266787137 0.000000019077 -1044.21266796625 -0.000000094879 -1044.21266797329 -0.000000007036 -1044.21266797341 -0.000000000126 -1044.21266797347 -0.000000000053 -1044.21266797346 0.000000000007 -1044.21266797 20 1.040127402882e+03 -4.484846615783e+03 1.385605271882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.09D-15 1.23D-09 XBig12= 4.24D+02 1.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 1.65D+02 3.55D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 7.00D-01 1.13D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 4.42D-04 2.04D-03. 60 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 5.22D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 4.93D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 1.60D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.964 -1.518 127.007 4.061 12.382 96.060 351.859 -5.149 297.475 26.217 51.465 192.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.900S Tue Oct 3 15:56:44 2017 -88.28820 -18.75979 -18.75978 -18.74434 -14.06723 -14.04070 -9.98154 -9.96400 -9.95623 -9.95517 -9.94233 -9.94129 -9.93369 -9.93260 -7.88054 -5.90049 -5.89852 -5.89742 -0.96173 -0.93461 -0.91882 -0.87057 -0.81460 -0.76432 -0.73078 -0.70951 -0.69139 -0.63363 -0.59175 -0.58298 -0.55480 -0.51564 -0.49943 -0.49213 -0.47601 -0.46430 -0.43403 -0.42794 -0.42429 -0.42062 -0.40736 -0.39235 -0.38004 -0.37575 -0.36630 -0.36229 -0.33596 -0.30346 -0.28421 -0.25797 -0.24834 -0.23671 -0.23663 -0.23282 -0.22550 -0.21376 -0.20650 -0.07636 -0.06950 -0.06477 -0.01547 -0.00284 0.00217 0.02692 0.05394 0.07457 0.07797 0.08631 0.09452 0.10283 0.11374 0.12070 0.13317 0.13752 0.14689 0.15633 0.16093 0.16856 0.18314 0.19622 0.20455 0.22895 0.24968 0.25989 0.26842 0.27923 0.28555 0.29322 0.29914 0.30817 0.31579 0.32481 0.33133 0.35187 0.35868 0.36574 0.37381 0.38201 0.39020 0.39797 0.41258 0.42286 0.42830 0.43775 0.46349 0.46728 0.47379 0.49887 0.52342 0.54830 0.57286 0.58824 0.59735 0.60333 0.61386 0.62765 0.64415 0.65896 0.69037 0.69612 0.72248 0.73654 0.77164 0.78582 0.79265 0.81392 0.83914 0.86328 0.87663 0.88761 0.90103 0.91030 0.92121 0.94519 0.96182 0.96935 0.99366 1.01426 1.02294 1.02401 1.07140 1.09330 1.11051 1.12449 1.15575 1.17016 1.20908 1.27284 1.33362 1.43276 1.43851 1.45771 1.52051 1.65200 5.07481 5.11963 5.16166 7.40504 22.25213 22.45426 22.51525 22.54623 22.58004 22.61035 22.68493 22.74821 31.37867 31.47906 41.43374 41.44409 41.50708 191.65336 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 26 S O O O N N C C C C C C C C H H H H H H H H H H H H 0.899607 -0.540042 -0.578320 -0.434284 -0.415454 -0.541064 -0.584328 -0.123726 -0.291025 -0.200946 -0.230898 0.493065 -0.407462 -0.394410 0.256710 0.310425 0.209029 0.235620 0.287038 0.281216 0.234211 0.244037 0.316138 0.369302 0.302284 0.303275 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 S O O O N N C C C C C C C C 0.899607 -0.540042 -0.578320 -0.064982 -0.099316 0.064496 -0.017193 -0.123726 0.153624 0.086091 0.050318 0.493065 -0.173251 -0.150373 0.00000 2.98120209e+00 -5.14673642e-01 1.62611240e+00 2.03963870e+02 -1.51807460e+00 1.27007173e+02 4.06053936e+00 1.23817734e+01 9.60603177e+01 -2.1940 -0.0018 -0.0016 0.0002 5.5004 11.1692 29.4793 41.6581 63.2918 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 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|A|A|A 28.9026 41.1270 63.2340 101.6387 119.1071 154.4688 188.2624 208.6202 218.4449 236.1093 265.4153 280.4034 307.0301 351.0393 373.0898 382.7746 419.0375 463.6695 484.6800 494.9525 509.1105 554.6849 570.8270 616.7416 644.5137 703.1380 716.1608 754.4468 809.9832 821.8598 834.6587 838.7244 896.4828 924.2723 955.3734 968.9146 977.6549 1004.4074 1039.4872 1053.8908 1113.3510 1139.7751 1168.3968 1182.5203 1184.6939 1242.1306 1258.9497 1286.9517 1327.3160 1346.5633 1363.6507 1387.7265 1424.6195 1426.2110 1458.9958 1473.1615 1486.1621 1587.4178 1604.8657 1662.5875 2940.8810 3037.6869 3046.8559 3131.4944 3139.0584 3144.8268 3159.6890 3166.6623 3288.2500 3431.0262 3550.2319 3562.3647 5.1285 5.0990 3.9870 3.7308 7.2896 4.1071 4.8594 6.6277 6.4386 4.4040 2.6844 2.2264 2.0304 6.6323 3.9125 8.0415 2.9502 3.1445 4.0160 1.3492 2.7381 3.1360 1.2549 6.8906 6.5907 1.1055 3.0009 12.0105 5.0504 1.2723 1.9670 1.9431 4.3992 2.4593 1.3221 1.3473 4.4139 1.9575 3.0782 2.6255 1.4669 1.2477 2.2116 1.3017 1.1644 1.1775 1.2265 1.2795 2.5869 1.2425 3.4111 1.1015 1.2693 3.7860 1.0813 1.6395 2.4784 5.6097 5.4396 1.0915 1.0683 1.0754 1.0728 1.0888 1.1098 1.0881 1.0955 1.0958 1.0665 1.0403 1.0781 1.1048 0.0025 0.0051 0.0094 0.0227 0.0609 0.0577 0.1015 0.1700 0.1810 0.1447 0.1114 0.1031 0.1128 0.4815 0.3209 0.6942 0.3052 0.3983 0.5558 0.1947 0.4181 0.5685 0.2409 1.5442 1.6130 0.3220 0.9068 4.0278 1.9522 0.5063 0.8074 0.8053 2.0831 1.2379 0.7110 0.7452 2.4857 1.1635 1.9597 1.7181 1.0713 0.9550 1.7788 1.0724 0.9628 1.0704 1.1453 1.2486 2.6852 1.3274 3.7372 1.2498 1.5178 4.5373 1.3562 2.0964 3.2251 8.3287 8.2545 1.7777 5.4437 5.8469 5.8680 6.2905 6.4432 6.3403 6.4440 6.4740 6.7942 7.2156 8.0059 8.2607 0.6393 0.8685 3.3991 4.2584 2.2470 2.2309 2.1967 4.1316 16.7976 0.8472 2.5137 8.7615 5.7163 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