Gaussian 09 GINC-KIMIK2075 CBGUSER 000276652 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2592999999998 0 1 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4689.inp" -scrdir="/scratch/" chk=000276652.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 000276652 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 11 11 13 14 14 15 15 16 16 17 9 12 12 10 18 26 18 7 10 12 13 11 13 14 10 19 20 15 18 21 16 22 17 23 17 24 25 1.8082 1.771 1.6115 1.1959 1.3792 0.997 1.2122 1.3828 1.4722 1.3944 1.3 1.4126 1.4859 1.4025 1.5042 1.1123 1.1122 1.4044 1.4778 1.1099 1.3976 1.0929 1.3959 1.095 1.3983 1.0914 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 7 7 10 6 11 11 13 1 1 1 10 10 19 3 3 6 8 8 15 1 1 2 7 7 8 8 8 16 11 11 17 14 14 17 15 15 16 4 4 5 1 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 12 26 10 12 12 13 13 14 14 10 19 20 19 20 20 6 9 9 15 18 18 2 6 6 8 21 21 16 22 22 17 23 23 17 24 24 16 25 25 5 11 11 95.0113 111.9027 115.0115 127.0841 117.631 122.591 120.3768 119.4334 120.1802 108.0816 110.8257 110.7951 110.6116 110.663 105.8841 123.107 126.8901 109.9928 119.7404 120.5997 119.6597 122.4377 109.2755 128.2554 116.3649 128.7167 114.8989 120.3121 119.5787 120.1053 120.3491 119.3125 120.3384 120.2822 119.7073 120.0102 119.8819 119.958 120.1597 118.687 111.567 129.7444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 26 26 10 12 7 7 12 12 7 7 10 10 6 6 13 13 14 14 11 11 14 14 11 11 13 13 1 1 19 19 20 20 8 8 18 18 8 8 15 15 8 8 22 22 11 11 23 23 14 14 24 24 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 12 12 18 18 7 7 10 10 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 10 19 20 2 6 5 11 13 13 3 9 3 9 1 2 1 2 8 21 15 18 15 18 7 21 7 21 16 22 16 22 3 6 3 6 3 6 17 23 17 23 4 5 4 5 17 24 17 24 16 25 16 25 15 25 15 25 -0.4312 -121.79 120.9722 -177.3291 0.7878 -0.4161 179.9947 151.8911 -34.3041 -6.0014 175.0802 179.575 0.6566 -174.6341 3.3419 -0.9717 177.0043 179.6755 -2.0261 178.9985 -1.169 0.1259 179.9583 136.618 -41.9183 -44.5178 136.9459 0.0929 -179.1863 -178.7819 1.9388 -178.8881 -0.0209 -57.3968 121.4705 59.6267 -121.5061 -0.3505 179.5263 179.8154 -0.3078 -172.7959 7.6728 7.0367 -172.4945 -0.0902 -179.8761 179.1852 -0.6007 0.3545 -179.8676 -179.521 0.2569 -0.1337 -179.9111 179.6516 -0.1258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 8778 NPrTT= 44356 LenC2= 7515 LenP2D= 23986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00590 0.00979 0.01176 0.01425 0.01511 0.01667 0.01707 0.01832 0.01968 0.01983 0.02031 0.02086 0.02088 0.02104 0.02114 0.02119 0.02154 0.03414 0.03943 0.05769 0.05941 0.07332 0.10835 0.11377 0.15367 0.15898 0.16000 0.16000 0.16003 0.16021 0.20152 0.21994 0.22253 0.22564 0.23654 0.24120 0.24506 0.24624 0.24962 0.25050 0.25136 0.25538 0.25966 0.27302 0.31485 0.32284 0.32345 0.32370 0.33207 0.33624 0.34219 0.34480 0.34654 0.34834 0.35426 0.37202 0.38441 0.41402 0.43320 0.44084 0.44512 0.45656 0.46239 0.46927 0.48371 0.50047 0.55236 0.59763 0.67448 0.93230 1.02905 RFO step: Lambda=-1.64142055D-06. 1 2 3 0.00214690 0.00000694 0.00000000 0.00000921 0.00000816 0.00000816 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 R27 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 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 3.56576 3.46149 3.17608 2.35737 2.65394 1.87996 2.37607 2.69507 2.70780 2.66950 2.49594 2.71459 2.79534 2.68933 2.88061 2.08057 2.08083 2.68578 2.82221 2.07014 2.65733 2.06702 2.66009 2.06408 2.67539 2.06952 2.06902 1.61136 1.89046 2.00993 2.17724 2.07783 2.01546 2.13878 2.07111 2.07324 1.87873 1.92019 1.91468 1.91948 1.91679 1.91371 2.16439 2.17403 1.94467 2.08271 2.13660 2.06378 2.12943 1.91138 2.24166 2.05848 2.16564 2.05839 2.11694 2.05404 2.11220 2.11272 2.06739 2.10306 2.09283 2.09244 2.09791 2.08998 2.09246 2.10074 2.09660 1.95813 2.22841 0.00677 -2.08470 2.09184 -3.08886 0.01524 0.00265 3.13468 2.42048 -0.92765 -0.16508 2.99092 -3.11270 0.04330 -2.96476 0.13624 -0.03712 3.06388 3.08643 -0.09591 3.12357 -0.03244 -0.00744 3.11974 3.05400 -0.04940 -0.09819 3.08160 -0.00219 3.13882 -3.13360 0.00741 3.12893 -0.02717 -1.06234 2.06475 1.04521 -2.11089 0.00969 -3.13666 -3.11809 0.01875 3.05168 -0.10036 -0.10418 3.02696 0.00976 -3.13620 -3.13123 0.00600 -0.00219 3.13909 -3.13892 0.00235 -0.00755 3.13436 3.13843 -0.00285 -0.00015 -0.00008 0.00000 0.00005 -0.00007 -0.00001 -0.00004 -0.00010 -0.00010 0.00004 0.00002 0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00008 -0.00006 0.00008 0.00009 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 0.00009 -0.00008 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00016 -0.00015 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00008 0.00012 0.00008 -0.00001 -0.00001 0.00001 -0.00004 -0.00010 0.00010 0.00000 -0.00002 -0.00013 0.00008 -0.00013 0.00008 0.00000 -0.00005 -0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00010 0.00013 -0.00008 0.00012 -0.00009 0.00002 0.00000 0.00002 0.00000 -0.00013 0.00008 -0.00014 0.00008 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00090 0.00009 -0.00064 -0.00025 -0.00016 -0.00004 -0.00008 0.00019 0.00007 -0.00095 0.00043 0.00014 -0.00055 0.00015 -0.00013 -0.00002 -0.00010 0.00006 -0.00021 0.00013 -0.00028 0.00002 -0.00014 0.00001 0.00011 0.00000 -0.00003 -0.00006 -0.00018 -0.00007 -0.00009 0.00005 -0.00047 -0.00037 -0.00013 0.00050 -0.00050 -0.00041 -0.00026 0.00031 0.00047 0.00037 0.00003 -0.00039 0.00023 0.00001 0.00016 -0.00017 -0.00052 0.00010 0.00031 0.00025 0.00002 -0.00026 0.00007 -0.00031 0.00025 0.00003 0.00001 -0.00004 0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00025 0.00006 0.00008 0.00225 0.00241 0.00238 -0.00031 -0.00053 -0.00075 0.00156 0.00093 0.00034 -0.00221 0.00287 -0.00164 0.00344 -0.00097 -0.00121 -0.00159 -0.00183 0.00081 0.00153 -0.00039 -0.00063 -0.00070 -0.00094 0.00033 -0.00035 0.00063 -0.00005 0.00051 0.00003 0.00022 -0.00026 0.00166 -0.00344 0.00104 -0.00406 0.00200 -0.00310 0.00045 0.00017 0.00068 0.00040 0.00175 0.00427 0.00151 0.00403 -0.00005 0.00005 0.00045 0.00055 0.00001 -0.00013 0.00030 0.00016 -0.00022 -0.00008 -0.00032 -0.00018 -0.00143 -0.00032 0.00075 0.00037 0.00007 0.00005 0.00003 -0.00047 -0.00051 0.00115 -0.00058 0.00006 0.00048 -0.00012 0.00007 0.00001 0.00012 -0.00008 0.00036 -0.00026 0.00025 -0.00005 0.00013 -0.00004 -0.00019 -0.00001 0.00003 0.00006 0.00027 -0.00001 0.00021 -0.00014 0.00012 0.00077 0.00011 -0.00089 0.00057 0.00057 0.00033 -0.00005 -0.00093 -0.00046 0.00002 0.00021 -0.00030 -0.00014 0.00043 -0.00029 0.00063 -0.00017 -0.00046 -0.00055 0.00011 0.00039 -0.00001 0.00034 -0.00033 0.00009 -0.00008 -0.00001 -0.00008 0.00000 0.00008 0.00003 -0.00004 0.00001 -0.00018 -0.00017 0.00037 0.00057 -0.00004 -0.00003 -0.00077 -0.00074 -0.00145 0.00004 -0.00155 -0.00118 -0.00470 0.00006 -0.00508 -0.00033 0.00036 0.00042 0.00076 0.00082 -0.00234 -0.00384 0.00037 0.00070 0.00105 0.00139 0.00106 0.00247 0.00038 0.00179 -0.00110 -0.00056 -0.00045 0.00009 0.00452 -0.00027 0.00552 0.00072 0.00432 -0.00048 -0.00033 -0.00010 -0.00066 -0.00042 -0.00650 -0.00488 -0.00616 -0.00455 0.00040 -0.00010 -0.00016 -0.00066 -0.00038 0.00014 -0.00062 -0.00010 0.00035 -0.00017 0.00085 0.00033 -0.00053 -0.00023 0.00011 0.00013 -0.00009 0.00001 -0.00004 -0.00028 -0.00044 0.00020 -0.00015 0.00020 -0.00007 0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00016 -0.00013 -0.00003 -0.00004 0.00000 -0.00004 -0.00008 -0.00001 0.00000 0.00000 0.00009 -0.00008 0.00012 -0.00008 -0.00036 0.00040 -0.00002 -0.00038 0.00007 0.00016 0.00006 0.00025 -0.00046 -0.00009 0.00006 -0.00018 -0.00006 -0.00013 0.00059 -0.00046 0.00015 -0.00004 -0.00011 -0.00030 0.00014 0.00014 0.00006 0.00003 -0.00009 0.00012 -0.00006 -0.00006 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00039 -0.00007 0.00049 0.00282 0.00237 0.00235 -0.00109 -0.00127 -0.00220 0.00160 -0.00061 -0.00084 -0.00690 0.00293 -0.00672 0.00311 -0.00061 -0.00079 -0.00084 -0.00102 -0.00153 -0.00231 -0.00002 0.00007 0.00035 0.00045 0.00139 0.00212 0.00101 0.00174 -0.00059 -0.00053 -0.00023 -0.00017 0.00618 -0.00372 0.00656 -0.00333 0.00632 -0.00358 0.00012 0.00007 0.00002 -0.00002 -0.00475 -0.00061 -0.00466 -0.00051 0.00035 -0.00005 0.00029 -0.00011 -0.00036 0.00001 -0.00032 0.00006 0.00013 -0.00025 0.00053 0.00015 3.56523 3.46126 3.17619 2.35750 2.65385 1.87997 2.37603 2.69479 2.70736 2.66969 2.49579 2.71479 2.79527 2.68937 2.88055 2.08056 2.08085 2.68577 2.82237 2.07000 2.65730 2.06699 2.66009 2.06405 2.67531 2.06952 2.06902 1.61135 1.89055 2.00986 2.17737 2.07775 2.01511 2.13919 2.07109 2.07286 1.87880 1.92035 1.91474 1.91974 1.91633 1.91362 2.16444 2.17385 1.94462 2.08258 2.13719 2.06333 2.12957 1.91134 2.24155 2.05818 2.16577 2.05852 2.11700 2.05407 2.11211 2.11284 2.06733 2.10301 2.09282 2.09240 2.09795 2.08997 2.09244 2.10078 2.09621 1.95806 2.22890 0.00959 -2.08232 2.09418 -3.08995 0.01397 0.00045 3.13628 2.41986 -0.92849 -0.17198 2.99385 -3.11942 0.04641 -2.96537 0.13545 -0.03796 3.06286 3.08490 -0.09821 3.12354 -0.03237 -0.00708 3.12019 3.05539 -0.04728 -0.09718 3.08334 -0.00278 3.13829 -3.13383 0.00724 3.13511 -0.03088 -1.05578 2.06141 1.05153 -2.11446 0.00981 -3.13659 -3.11807 0.01872 3.04693 -0.10097 -0.10883 3.02645 0.01011 -3.13625 -3.13094 0.00588 -0.00255 3.13910 -3.13924 0.00241 -0.00742 3.13411 3.13896 -0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000056 0.008284 0.002147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.703362e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 11 11 13 14 14 15 15 16 16 17 9 12 12 10 18 26 18 7 10 12 13 11 13 14 10 19 20 15 18 21 16 22 17 23 17 24 25 1.8869 1.8317 1.6807 1.2475 1.4044 0.9948 1.2574 1.4262 1.4329 1.4126 1.3208 1.4365 1.4792 1.4231 1.5244 1.101 1.1011 1.4213 1.4935 1.0955 1.4062 1.0938 1.4077 1.0923 1.4158 1.0951 1.0949 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 9 18 7 7 10 6 11 11 13 1 1 1 10 10 19 3 3 6 8 8 15 1 1 2 7 7 8 8 8 16 11 11 17 14 14 17 15 15 16 4 4 5 1 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 12 26 10 12 12 13 13 14 14 10 19 20 19 20 20 6 9 9 15 18 18 2 6 6 8 21 21 16 22 22 17 23 23 17 24 24 16 25 25 5 11 11 92.3239 108.3153 115.1608 124.7468 119.0511 115.4776 122.5433 118.6659 118.7881 107.6431 110.0188 109.7031 109.9783 109.824 109.6473 124.0101 124.5628 111.4215 119.3307 122.4182 118.2461 122.0073 109.5141 128.4375 117.942 124.0818 117.9368 121.2918 117.6881 121.0202 121.0501 118.4526 120.4967 119.9105 119.8877 120.2013 119.7471 119.8893 120.3636 120.1261 112.1925 127.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 12 9 9 26 26 10 12 7 7 12 12 7 7 10 10 6 6 13 13 14 14 11 11 14 14 11 11 13 13 1 1 19 19 20 20 8 8 18 18 8 8 15 15 8 8 22 22 11 11 23 23 14 14 24 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 9 9 9 12 12 18 18 7 7 10 10 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 10 19 20 2 6 5 11 13 13 3 9 3 9 1 2 1 2 8 21 15 18 15 18 7 21 7 21 16 22 16 22 3 6 3 6 3 6 17 23 17 23 4 5 4 5 17 24 17 24 16 25 16 25 15 25 15 0.3879 -119.4443 119.8533 -176.9787 0.8731 0.1521 179.604 138.6832 -53.1505 -9.4584 171.3672 -178.3448 2.4807 -169.8683 7.8059 -2.127 175.5471 176.8394 -5.495 178.9672 -1.8588 -0.4262 178.7478 174.9815 -2.8302 -5.6259 176.5625 -0.1255 179.841 -179.542 0.4245 179.2744 -1.5566 -60.8678 118.3012 59.886 -120.945 0.5552 -179.7175 -178.6532 1.0741 174.8485 -5.7505 -5.9689 173.4321 0.5594 -179.691 -179.406 0.3436 -0.1253 179.8566 -179.8471 0.1349 -0.4325 179.5857 179.8187 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2592999999998 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965600 0.000000 3.860624 5.039117 0.000000 8.353491 6.606957 7.221674 0.000000 6.232886 4.550543 5.771296 2.230873 0.000000 2.590612 2.706242 2.349671 6.290125 4.439678 0.000000 3.949158 3.230802 2.724220 5.336016 3.795544 1.382806 0.000000 6.122116 4.443681 4.778339 3.678196 2.988891 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|26 H 1S|2S 0.74108 1.22729 0.97831 1.00705 1.09421 0.83237 1.79312 1.79675 1.80630 0.21098 0.21064 0.20920 0.64077 0.68652 0.80630 0.36784 0.47528 0.75263 0.74103 1.22737 0.97727 1.00868 1.07507 0.84975 1.80490 1.79641 1.79647 0.21004 0.21201 0.21206 0.78114 0.66407 0.66237 0.68085 0.48797 0.61519 1.13248 0.85915 0.98290 0.82152 1.30398 1.07678 1.01972 0.38924 0.22326 0.30306 1.13229 0.85945 0.94777 0.88162 1.20023 1.17340 1.09475 0.41880 0.40759 0.32811 1.13244 0.85922 0.97118 0.84463 1.11188 1.10540 1.19550 0.27063 0.32345 0.41713 1.15928 0.83094 0.83697 0.67833 0.92974 1.01370 1.10911 0.16206 0.11541 0.33146 1.15985 0.83015 0.89824 0.76916 0.82458 1.16741 0.89729 -0.08870 0.24417 0.27699 1.17434 0.81376 0.75785 0.44946 0.90040 0.85677 0.85406 -0.12505 0.01753 0.01285 1.17417 0.81418 0.71519 0.83552 0.91755 0.86276 0.94365 0.15488 0.13386 0.27322 1.17451 0.81408 0.79694 0.17509 0.88769 0.83643 0.77510 0.06217 0.05218 0.10917 1.17428 0.81386 0.75119 0.46207 0.92580 0.85005 0.86243 -0.09294 0.09210 0.08554 1.17443 0.81413 0.78733 0.58967 0.90660 0.87647 0.81840 0.18549 0.15519 0.24301 1.17442 0.81395 0.77437 0.55394 0.88674 0.97719 0.71328 -0.00868 0.19860 0.21898 1.17437 0.81397 0.75668 0.54129 0.92805 0.83338 0.86141 0.13061 0.12061 0.18688 1.17438 0.81397 0.75675 0.55146 0.91608 0.84091 0.86048 0.12735 0.11242 0.15749 1.17441 0.81410 0.76039 0.51302 0.90990 0.85234 0.85058 -0.00630 0.19497 0.15579 1.17438 0.81412 0.75677 0.51632 0.93191 0.84864 0.84265 0.14297 0.11918 0.07387 1.17455 0.81376 0.80792 0.19641 0.81097 0.85382 0.81860 0.10729 0.15368 0.13100 0.49709 0.19500 0.49668 0.19575 0.49431 0.20323 0.51236 0.22271 0.51004 0.20595 0.51669 0.24283 0.51723 0.24098 0.46809 0.14334 -1.3355 1.0355 -0.5909 1.7902 -90.2643 -124.8842 -114.1174 3.4289 -0.1092 12.9603 19.4910 -15.1289 -4.3622 3.4289 -0.1092 12.9603 -97.2617 109.8647 -122.1315 -99.8224 77.3675 -47.1752 -73.6136 33.4622 -36.2855 -4.8255 -5398.3256 -1471.0156 -1007.8283 365.8222 -553.4305 321.3877 93.6766 -492.7413 117.5127 -1271.7073 -1198.0776 -369.2456 144.0625 -157.1106 172.5964 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 0 272.2592999999998 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073036 0.000000 3.980586 5.145212 0.000000 8.459171 6.107325 8.023658 0.000000 6.299594 4.294475 6.229922 2.307786 0.000000 2.660737 2.787876 2.368341 6.585126 4.644817 0.000000 4.048219 3.277875 2.755627 5.727691 4.129969 1.426170 0.000000 6.153599 4.342399 4.851554 3.756188 3.041879 3.691662 2.400749 0.000000 1.886919 4.334425 2.457110 8.830070 6.710995 2.443841 3.747161 6.083138 0.000000 2.761823 4.066136 1.247467 7.743898 5.780625 1.432907 2.413477 4.741510 1.524352 0.000000 7.174505 5.048966 6.121731 2.405661 2.471218 4.880401 3.726234 1.436497 7.260928 5.982763 0.000000 1.831740 1.680708 3.616711 6.785199 4.751564 1.412637 2.515159 4.396427 2.682542 2.452469 5.399084 0.000000 4.715618 3.192357 3.860323 4.417285 2.872686 2.323578 1.320793 1.479232 4.722595 3.493582 2.556910 2.990976 0.000000 6.769221 5.194274 4.921489 4.858848 4.454396 4.209061 2.787145 1.423134 6.472882 5.042760 2.459709 5.091605 2.498199 0.000000 8.508755 6.316083 7.180056 2.700248 3.693958 6.136413 4.866054 2.466510 8.523721 7.176428 1.421254 6.715972 3.841296 2.815409 0.000000 8.165124 6.430633 6.187086 5.005028 5.222859 5.615198 4.192720 2.466080 7.858977 6.411176 2.843207 6.468224 3.801756 1.406199 2.442029 0.000000 8.946958 6.916910 7.214922 4.105577 4.917309 6.447704 5.058863 2.851377 8.789494 7.364665 2.462778 7.175778 4.329776 2.442784 1.407659 1.415753 0.000000 7.138967 4.934502 6.646792 1.404402 1.257363 5.186338 4.347622 2.567904 7.441946 6.341588 1.493451 5.452311 3.033165 3.849893 2.501883 4.335487 3.808327 0.000000 2.488978 5.041854 2.809602 9.148036 6.961794 3.167630 4.428625 6.647660 1.100993 2.163947 7.734377 3.427535 5.275264 7.131706 9.024856 8.507075 9.369488 7.786874 0.000000 2.484745 5.015122 2.801622 9.732548 7.679335 3.183589 4.360883 6.757528 1.101130 2.162085 8.023338 3.428350 5.480265 6.957016 9.220854 8.307625 9.351816 8.334082 1.799977 0.000000 4.524977 2.837241 4.360131 4.048359 2.095986 2.578433 2.136855 2.215070 4.804139 3.804008 2.776385 2.855972 1.095469 3.474582 4.187373 4.673827 4.960400 2.666667 5.229598 5.698257 0.000000 6.285029 5.099663 4.215373 5.841208 5.134281 3.752834 2.399386 2.160644 5.831828 4.406842 3.440249 4.746784 2.664006 1.093822 3.909053 2.181550 3.441717 4.723468 6.558839 6.184102 3.751168 0.000000 9.317894 7.003319 8.145578 2.273915 3.926091 7.040188 5.835784 3.448711 9.419332 8.110917 2.166154 7.529399 4.718224 3.907620 1.092267 3.436511 2.176032 2.672242 9.870978 10.167490 4.881691 5.001184 0.000000 8.762639 7.194314 6.545232 6.065916 6.303747 6.226798 4.825296 3.454238 8.336291 6.885089 3.938341 7.141606 4.668393 2.170599 3.435957 1.095145 2.182563 5.430526 9.024514 8.662994 5.619759 2.515636 4.345376 0.000000 10.028525 7.954961 8.207197 4.711567 5.848794 7.525589 6.126803 3.946246 9.851569 8.412814 3.451324 8.256108 5.424597 3.436874 2.171707 2.184077 1.094877 4.673180 10.434111 10.385320 6.040040 4.352095 2.507592 2.520101 0.000000 8.582510 6.275211 8.449199 0.994834 2.352458 6.936501 6.245809 4.506551 9.061681 8.090439 3.258773 7.007392 4.928881 5.713019 3.691172 5.961155 5.097836 1.959626 9.302410 10.019235 4.358799 6.645203 3.230376 7.032583 5.696453 0.000000 0.6137396 0.1890909 0.1620898 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= 205 205 205 205 205 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 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= 8778 NPrTT= 44356 LenC2= 7472 LenP2D= 23810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1553.79138113818 -1552.94609982090 0.845281317278 -1553.56710066053 -0.621000839627 -1554.05700497864 -0.489904318108 -1554.07010298571 -0.013098007071 -1554.12000170921 -0.049898723496 -1554.12373719623 -0.003735487021 -1554.12489568322 -0.001158486993 -1554.12505083952 -0.000155156299 -1554.12509896947 -0.000048129947 -1554.12510665429 -0.000007684822 -1554.12510921764 -0.000002563356 -1554.12500627386 0.000102943782 -1554.12500644316 -0.000000169302 -1554.12500637067 0.000000072491 -1554.12500663227 -0.000000261598 -1554.12500664264 -0.000000010371 -1554.12500664330 -0.000000000660 -1554.12500664342 -0.000000000116 -1554.12500664343 -0.000000000017 -1554.12500664343 0.000000000008 -1554.12500664 21 1.549692954893e+03 -6.600431663670e+03 2.028164616277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25442646e-01 4.07384892e-01 -2.32461360e-01 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029419264 -0.025817218 0.012765577 -0.026631146 -0.043238106 0.027249789 -0.016877672 0.062211884 -0.032741383 -0.025155066 0.000143023 -0.016575171 0.062488158 -0.034345298 0.003348179 0.011094196 0.004098447 -0.005709570 0.000081361 0.019751178 -0.001219557 0.013884268 -0.006225549 0.002207856 0.020031233 0.019378122 -0.011694995 -0.000258591 -0.055376061 0.031213615 -0.000770373 -0.004718730 -0.001357412 0.007816067 0.028276001 -0.017614159 -0.014600147 -0.017096316 -0.000892371 0.006633948 0.007145523 0.005932220 -0.010917064 -0.003181937 -0.007811705 -0.000795986 0.008919856 0.008128573 -0.010288864 0.003039179 -0.001518813 -0.043016436 0.023553718 -0.002782224 -0.005699840 0.000158378 0.003382682 -0.005894300 -0.002495738 -0.001458615 0.006861567 0.011204821 -0.000273013 0.001692277 -0.001297618 -0.000143843 0.002101087 0.000192746 0.000722103 -0.000665395 0.001907391 0.001901409 -0.003290546 0.001208422 -0.000050685 0.002758002 0.002603882 0.004991513 0.062488158 0.018615223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1554.14851507444 -1554.14859483160 -0.000079757157 -1554.14859222327 0.000002608334 -1554.14859568286 -0.000003459592 -1554.14859579208 -0.000000109221 -1554.14859588052 -0.000000088440 -1554.14859588395 -0.000000003427 -1554.14859588429 -0.000000000343 -1554.14859588434 -0.000000000046 -1554.14859588433 0.000000000003 -1554.14859588 10 1.548621613027e+03 -6.560929598366e+03 2.009018015415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.130680 -88.070288 -18.823953 -18.781735 -18.781066 -14.111623 -14.060665 -10.056478 -10.044410 -10.025435 -9.967232 -9.965841 -9.955376 -9.953525 -9.935626 -9.935024 -9.934480 -9.929808 -7.731640 -7.672133 -5.754527 -5.750037 -5.741140 -5.695394 -5.689148 -5.682637 -1.031887 -1.004577 -0.953902 -0.949452 -0.849179 -0.809390 -0.758482 -0.734736 -0.724604 -0.708135 -0.643345 -0.635810 -0.607506 -0.590669 -0.578457 -0.543804 -0.511024 -0.491698 -0.465154 -0.462067 -0.451587 -0.434392 -0.427936 -0.418654 -0.416188 -0.412064 -0.404974 -0.396580 -0.384732 -0.360331 -0.358913 -0.357717 -0.343178 -0.342740 -0.340027 -0.328637 -0.319260 -0.290489 -0.284555 -0.258084 -0.254165 -0.246790 -0.243226 -0.229166 -0.220226 -0.203247 -0.125246 -0.105216 -0.091796 -0.046281 -0.039796 -0.018843 -0.016141 -0.004891 0.028537 0.051268 0.072091 0.091475 0.096205 0.102790 0.118501 0.119869 0.128529 0.133508 0.145810 0.153994 0.163536 0.168266 0.177998 0.188834 0.204345 0.219691 0.227028 0.236437 0.238751 0.246771 0.250021 0.257210 0.264536 0.277606 0.278960 0.284385 0.298062 0.310126 0.316368 0.321619 0.332679 0.335281 0.341285 0.349066 0.353666 0.362485 0.367419 0.368185 0.385899 0.390051 0.395652 0.402175 0.408666 0.415736 0.426552 0.449428 0.450898 0.469009 0.474330 0.492150 0.509833 0.518820 0.522383 0.545576 0.552293 0.555602 0.570404 0.578987 0.584772 0.602741 0.610637 0.613222 0.621902 0.645888 0.648814 0.657160 0.660247 0.687042 0.707531 0.719143 0.732825 0.757079 0.762893 0.780612 0.787132 0.803369 0.816563 0.825032 0.872735 0.884162 0.894087 0.906943 0.932825 0.950285 0.956997 0.969246 0.985048 1.004210 1.035375 1.059425 1.072463 1.095260 1.148789 1.172562 1.186402 1.252653 1.295581 1.321677 1.345906 1.461451 1.484967 1.592924 1.633201 1.734827 5.081518 5.087429 5.113847 5.152624 5.176155 5.188582 7.300990 7.458251 22.249210 22.351596 22.397124 22.464430 22.541059 22.552888 22.563208 22.589484 22.652552 22.683596 22.752950 31.411221 31.498925 41.448468 41.506781 41.534246 191.531239 191.716581 121.095971 121.096023 29.116101 29.116872 29.116931 22.045505 22.046638 15.956747 15.957199 15.958228 15.953011 15.954552 15.953977 15.954026 15.955359 15.955254 15.954407 15.953827 18.392703 18.391398 17.453898 17.459882 17.472995 17.450342 17.462784 17.470103 2.500551 2.310555 2.343514 2.842571 1.885159 1.557140 1.936328 1.932261 1.658285 1.756100 2.257416 1.755209 1.783105 1.860809 1.533472 1.770605 1.456068 1.443402 1.307055 1.599911 1.513462 1.949991 1.624402 1.429409 1.509310 1.717564 1.477739 2.289690 1.458833 1.269149 2.030051 1.973111 1.959294 1.784712 1.648027 1.525700 1.315495 2.387787 1.820233 1.347485 1.781956 2.323743 2.141675 1.957868 1.907655 1.982217 1.764972 2.014907 1.672358 2.157522 2.106684 1.964109 1.852385 2.462361 1.607499 2.496404 2.104493 1.380381 1.908917 1.846962 1.668901 1.375350 1.616233 2.148979 1.454435 1.555111 1.510825 1.593516 1.481226 1.599699 1.655157 1.655403 1.519307 1.456509 1.375849 1.634989 1.562455 1.551779 1.619998 1.323358 1.758784 2.253308 1.586595 1.758437 1.750062 1.969689 2.005700 1.625955 1.888570 1.618512 1.627954 1.767658 1.740903 2.080489 1.900598 2.166776 2.177429 1.904803 1.905142 1.874477 2.206211 2.109941 2.022153 2.892094 2.917904 2.309163 2.649618 1.993294 2.495064 2.514309 2.365263 2.589807 2.486135 2.450974 2.624228 2.615322 2.600205 2.492642 2.260754 2.597081 2.219988 2.292862 2.366885 2.260703 2.509774 2.441813 2.618729 2.745304 2.656800 2.597895 2.664468 2.795512 2.933798 3.042692 2.809284 2.868457 2.820903 2.841691 3.022371 2.859136 2.898649 2.836666 2.998543 3.004323 2.760259 2.722267 2.740256 2.891870 2.594612 3.186395 2.630660 2.759931 3.477221 3.054102 3.442673 3.019936 3.731340 4.810771 5.107977 5.156325 13.840252 13.887332 13.851456 13.867434 13.890586 13.888794 29.695150 29.788321 57.413077 57.399868 57.402930 57.404125 57.404883 57.402568 57.387812 57.402478 57.395239 57.397480 57.381258 80.082693 80.056794 105.853012 105.845322 105.840774 495.081645 495.277151 1.548621613027D+03 PT2546.800S 2018-03-21T09:57:20.000+01:00 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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.363369 0.197349 -0.112097 -0.444018 -0.231461 -0.167003 0.020848 0.288034 -0.824983 0.316629 0.075622 -0.550693 -0.302785 -0.347246 -0.311291 -0.219190 -0.220811 0.131995 0.307913 0.307574 0.302463 0.264934 0.284016 0.240478 0.241788 0.388565 0.00000 -14.11162 -14.06066 -10.05648 -10.04441 -10.02544 -9.96723 -9.96584 -9.95538 -9.95353 -9.93563 -9.93502 -9.93448 -9.92981 -7.73164 -7.67213 -5.75453 -5.75004 -5.74114 -5.69539 -5.68915 -5.68264 -1.03189 -1.00458 -0.95390 -0.94945 -0.84918 -0.80939 -0.75848 -0.73474 -0.72460 -0.70814 -0.64334 -0.63581 -0.60751 -0.59067 -0.57846 -0.54380 -0.51102 -0.49170 -0.46515 -0.46207 -0.45159 -0.43439 -0.42794 -0.41865 -0.41619 -0.41206 -0.40497 -0.39658 -0.38473 -0.36033 -0.35891 -0.35772 -0.34318 -0.34274 -0.34003 -0.32864 -0.31926 -0.29049 -0.28456 -0.25808 -0.25416 -0.24679 -0.24323 -0.22917 -0.22023 -0.20325 -0.12525 -0.10522 -0.09180 -0.04628 -0.03980 -0.01884 -0.01614 -0.00489 0.02854 0.05127 0.07209 0.09147 0.09620 0.10279 0.11850 0.11987 0.12853 0.13351 0.14581 0.15399 0.16354 0.16827 0.17800 0.18883 0.20434 0.21969 0.22703 0.23644 0.23875 0.24677 0.25002 0.25721 0.26454 0.27761 0.27896 0.28439 0.29806 0.31013 0.31637 0.32162 0.33268 0.33528 0.34129 0.34907 0.35367 0.36248 0.36742 0.36819 0.38590 0.39005 0.39565 0.40217 0.40867 0.41574 0.42655 0.44943 0.45090 0.46901 0.47433 0.49215 0.50983 0.51882 0.52238 0.54558 0.55229 0.55560 0.57040 0.57899 0.58477 0.60274 0.61064 0.61322 0.62190 0.64589 0.64881 0.65716 0.66025 0.68704 0.70753 0.71914 0.73282 0.75708 0.76289 0.78061 0.78713 0.80337 0.81656 0.82503 0.87273 0.88416 0.89409 0.90694 0.93283 0.95028 0.95700 0.96925 0.98505 1.00421 1.03538 1.05943 1.07246 1.09526 1.14879 1.17256 1.18640 1.25265 1.29558 1.32168 1.34591 1.46145 1.48497 1.59292 1.63320 1.73483 5.08152 5.08743 5.11385 5.15262 5.17615 5.18858 7.30099 7.45825 22.24921 22.35160 22.39712 22.46443 22.54106 22.55289 22.56321 22.58948 22.65255 22.68360 22.75295 31.41122 31.49893 41.44847 41.50678 41.53425 191.53124 191.71658 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 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0.24452 0.51441 0.24464 0.47038 0.13901 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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.309813 0.162033 -0.167467 -0.439322 -0.263754 -0.136863 -0.027766 0.289731 -0.777796 0.304770 0.111575 -0.510946 -0.302836 -0.335531 -0.309864 -0.221324 -0.216811 0.134921 0.306928 0.306540 0.335251 0.290846 0.285149 0.241156 0.240952 0.390616 0.00000 -8.42159566e-01 3.32117434e-01 -2.29788340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1406 0.8442 -0.5841 2.3740 -89.0787 -125.8937 -116.1239 1.1387 1.5759 10.1890 21.2867 -15.5282 -5.7585 1.1387 1.5759 10.1890 -97.9664 107.8878 -91.7831 -114.2218 65.4400 -29.0699 -61.3570 40.4987 -35.9480 -15.1186 -5441.7227 -1701.8082 -835.5785 289.5190 -500.9572 286.5811 30.1198 -495.7392 -3.4404 -1356.5683 -1145.4590 -372.3937 114.4452 -155.0664 160.8573 0 -1554.1485959 7.988E-9 1.296E-4 15.826151,-11.5448552,-4.2812958,0.8466169,1.1716431,7.5752634 C01 [X(C11H8N2O3S2)] -0.8421596 0.3321174 -0.2297883 @ -0.000073645 0.000163852 -0.000024401 0.000008779 0.000011624 0.000039186 0.000011102 -0.000023480 -0.000324691 0.000041895 -0.000053995 0.000133422 -0.000065640 -0.000105283 0.000071133 -0.000099710 0.000102356 -0.000156792 0.000120288 -0.000035575 -0.000004362 0.000052001 -0.000013140 0.000058810 -0.000019503 -0.000214479 -0.000251167 -0.000065393 0.000021993 0.000834689 -0.000046114 -0.000084811 0.000066916 0.000125474 -0.000073622 -0.000123026 0.000003587 0.000023864 -0.000008731 0.000006532 0.000033840 -0.000009703 0.000013915 -0.000040759 -0.000004097 0.000004940 -0.000018850 -0.000011854 0.000006324 0.000010996 -0.000006951 -0.000009490 0.000253632 -0.000348528 0.000054971 0.000006598 0.000023064 -0.000037975 0.000030005 0.000006102 -0.000025410 0.000022341 0.000025970 -0.000009708 -0.000014379 0.000008611 -0.000003945 -0.000004359 -0.000002160 0.000005394 -0.000009621 0.000013461 -0.000001202 -0.000003626 -0.000009368 0.000002532 0.000014879 0.000004468 272.2592999999998 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000276652 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2592999999998 0 1 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5316.inp" -scrdir="/scratch/" chk=000276652-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 000276652 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000810 0.000126 0.116843 0.030051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.046904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.1413798615 212 488 212 72 72 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 0 272.2592999999998 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073036 0.000000 3.980586 5.145212 0.000000 8.459170 6.107324 8.023658 0.000000 6.299594 4.294475 6.229922 2.307786 0.000000 2.660737 2.787876 2.368341 6.585126 4.644817 0.000000 4.048219 3.277874 2.755627 5.727691 4.129969 1.426170 0.000000 6.153599 4.342399 4.851555 3.756188 3.041879 3.691662 2.400749 0.000000 1.886919 4.334425 2.457110 8.830070 6.710995 2.443842 3.747162 6.083139 0.000000 2.761823 4.066136 1.247467 7.743898 5.780625 1.432907 2.413477 4.741510 1.524353 0.000000 7.174505 5.048966 6.121731 2.405662 2.471218 4.880401 3.726234 1.436497 7.260928 5.982762 0.000000 1.831739 1.680707 3.616711 6.785199 4.751564 1.412638 2.515159 4.396428 2.682542 2.452469 5.399085 0.000000 4.715617 3.192356 3.860324 4.417285 2.872685 2.323577 1.320793 1.479233 4.722594 3.493581 2.556910 2.990976 0.000000 6.769220 5.194274 4.921489 4.858848 4.454397 4.209061 2.787145 1.423134 6.472883 5.042760 2.459709 5.091604 2.498200 0.000000 8.508755 6.316083 7.180056 2.700249 3.693958 6.136412 4.866054 2.466510 8.523722 7.176428 1.421254 6.715973 3.841296 2.815410 0.000000 8.165124 6.430632 6.187086 5.005029 5.222859 5.615197 4.192720 2.466079 7.858977 6.411176 2.843207 6.468224 3.801757 1.406199 2.442029 0.000000 8.946958 6.916910 7.214922 4.105578 4.917310 6.447704 5.058863 2.851377 8.789495 7.364665 2.462779 7.175778 4.329777 2.442785 1.407659 1.415753 0.000000 7.138966 4.934501 6.646792 1.404403 1.257363 5.186337 4.347622 2.567903 7.441946 6.341587 1.493451 5.452311 3.033165 3.849893 2.501883 4.335487 3.808328 0.000000 2.488977 5.041853 2.809602 9.148036 6.961795 3.167631 4.428626 6.647661 1.100992 2.163947 7.734377 3.427535 5.275264 7.131706 9.024856 8.507075 9.369489 7.786874 0.000000 2.484744 5.015122 2.801623 9.732548 7.679336 3.183589 4.360883 6.757529 1.101130 2.162085 8.023338 3.428350 5.480265 6.957016 9.220854 8.307625 9.351816 8.334082 1.799977 0.000000 4.524977 2.837241 4.360132 4.048358 2.095987 2.578433 2.136855 2.215070 4.804139 3.804009 2.776384 2.855972 1.095468 3.474582 4.187373 4.673827 4.960401 2.666666 5.229599 5.698258 0.000000 6.285029 5.099662 4.215373 5.841208 5.134281 3.752833 2.399386 2.160643 5.831829 4.406842 3.440249 4.746784 2.664007 1.093821 3.909053 2.181549 3.441717 4.723468 6.558839 6.184102 3.751168 0.000000 9.317893 7.003318 8.145578 2.273915 3.926091 7.040187 5.835783 3.448711 9.419332 8.110916 2.166154 7.529399 4.718224 3.907620 1.092266 3.436511 2.176033 2.672242 9.870979 10.167490 4.881690 5.001183 0.000000 8.762639 7.194313 6.545232 6.065917 6.303748 6.226798 4.825296 3.454238 8.336291 6.885089 3.938341 7.141606 4.668394 2.170599 3.435957 1.095145 2.182563 5.430526 9.024515 8.662994 5.619759 2.515636 4.345377 0.000000 10.028525 7.954961 8.207197 4.711567 5.848794 7.525589 6.126803 3.946246 9.851570 8.412813 3.451324 8.256108 5.424598 3.436875 2.171707 2.184078 1.094877 4.673180 10.434112 10.385320 6.040040 4.352095 2.507592 2.520101 0.000000 8.582509 6.275210 8.449199 0.994834 2.352457 6.936500 6.245809 4.506551 9.061681 8.090438 3.258773 7.007392 4.928881 5.713019 3.691172 5.961156 5.097836 1.959626 9.302410 10.019236 4.358798 6.645203 3.230376 7.032583 5.696453 0.000000 C11H8N2O3S2 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 0 272.2592999999998 AuxInfo=1/0/N:16,17,14,15,13,9,8,11,10,18,12,7,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,16.1,17.1/rA:26SS1O1OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;;s1;s3s6s9;s8;s1s2s6;s7s8;s8;s11;s14;s15s16;s4s5s11;s9;s9;s13;s14;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6137395 0.1890909 0.1620898 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= 8778 NPrTT= 44356 LenC2= 7472 LenP2D= 23810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1553.80051033050 -1552.55203348045 1.248476850051 -1553.37726796957 -0.825234489120 -1554.07671786853 -0.699449898962 -1554.06939906596 0.007318802577 -1554.04327794423 0.026121121724 -1554.14550855522 -0.102230610985 -1554.14805951173 -0.002550956515 -1554.14841756256 -0.000358050824 -1554.14853063627 -0.000113073713 -1554.14854772362 -0.000017087352 -1554.14859715963 -0.000049436010 -1554.14859647556 0.000000684070 -1554.14859744810 -0.000000972540 -1554.14859753959 -0.000000091490 -1554.14859761266 -0.000000073067 -1554.14859762267 -0.000000010008 -1554.14859762284 -0.000000000170 -1554.14859762290 -0.000000000062 -1554.14859762294 -0.000000000039 -1554.14859762 20 1.548621598541e+03 -6.560929539713e+03 2.009017963688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734050. 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= 22578 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= 1.24D-14 1.23D-09 XBig12= 8.22D+02 1.24D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 3.16D+02 3.72D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 3.05D+00 3.14D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 4.28D-03 9.34D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 2.25D-06 1.10D-04. 22 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 2.60D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 4.51D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.742 -3.093 189.884 -19.058 -6.588 108.923 564.769 25.660 452.832 -67.491 -53.691 224.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.600S 2018-03-21T10:03:44.000+01:00 -88.13069 -88.07029 -18.82396 -18.78174 -18.78106 -14.11162 -14.06067 -10.05648 -10.04441 -10.02544 -9.96724 -9.96584 -9.95537 -9.95352 -9.93562 -9.93502 -9.93447 -9.92980 -7.73165 -7.67214 -5.75454 -5.75005 -5.74115 -5.69540 -5.68915 -5.68264 -1.03189 -1.00458 -0.95390 -0.94945 -0.84918 -0.80939 -0.75848 -0.73474 -0.72460 -0.70813 -0.64335 -0.63581 -0.60751 -0.59067 -0.57846 -0.54380 -0.51102 -0.49170 -0.46515 -0.46207 -0.45159 -0.43439 -0.42794 -0.41865 -0.41619 -0.41206 -0.40497 -0.39658 -0.38473 -0.36033 -0.35891 -0.35772 -0.34318 -0.34274 -0.34003 -0.32864 -0.31926 -0.29049 -0.28456 -0.25808 -0.25417 -0.24679 -0.24323 -0.22917 -0.22023 -0.20325 -0.12525 -0.10521 -0.09179 -0.04628 -0.03980 -0.01884 -0.01614 -0.00489 0.02854 0.05127 0.07209 0.09149 0.09621 0.10279 0.11850 0.11987 0.12852 0.13351 0.14578 0.15399 0.16353 0.16826 0.17802 0.18885 0.20434 0.21968 0.22701 0.23639 0.23876 0.24678 0.25003 0.25722 0.26453 0.27763 0.27896 0.28439 0.29806 0.31011 0.31639 0.32162 0.33266 0.33526 0.34126 0.34907 0.35367 0.36249 0.36742 0.36819 0.38595 0.39005 0.39564 0.40218 0.40866 0.41574 0.42655 0.44941 0.45091 0.46901 0.47433 0.49216 0.50983 0.51881 0.52236 0.54554 0.55227 0.55560 0.57039 0.57897 0.58477 0.60273 0.61064 0.61321 0.62194 0.64588 0.64883 0.65714 0.66024 0.68703 0.70752 0.71913 0.73283 0.75708 0.76288 0.78061 0.78713 0.80336 0.81657 0.82502 0.87274 0.88416 0.89408 0.90694 0.93279 0.95027 0.95701 0.96926 0.98508 1.00423 1.03537 1.05940 1.07247 1.09524 1.14881 1.17257 1.18640 1.25267 1.29556 1.32167 1.34589 1.46143 1.48495 1.59293 1.63321 1.73483 5.08150 5.08741 5.11382 5.15262 5.17614 5.18857 7.30099 7.45825 22.24922 22.35159 22.39712 22.46443 22.54106 22.55289 22.56321 22.58949 22.65256 22.68360 22.75296 31.41122 31.49892 41.44847 41.50678 41.53424 191.53123 191.71657 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 S O O O N N C C C C C C C C C C C H H H H H H H H 0.309938 0.162056 -0.167470 -0.439346 -0.263779 -0.136745 -0.027745 0.289760 -0.777830 0.304820 0.111623 -0.511177 -0.302986 -0.335601 -0.309834 -0.221338 -0.216843 0.134975 0.306930 0.306541 0.335333 0.290861 0.285134 0.241154 0.240950 0.390619 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 S O O O N N C C C C C C C C C C C 0.309938 0.162056 -0.167470 -0.048727 -0.263779 -0.136745 -0.027745 0.289760 -0.164359 0.304820 0.111623 -0.511177 0.032348 -0.044740 -0.024700 0.019816 0.024107 0.134975 0.00000 -8.85948830e-01 2.58892419e-01 -1.43189050e-01 2.90741890e+02 -3.09269342e+00 1.89883602e+02 -1.90579676e+01 -6.58849808e+00 1.08922971e+02 -7.3120 -4.6321 -0.0030 -0.0014 -0.0010 4.6804 16.5766 34.0724 44.4756 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 16.1425 34.0553 44.4578 54.4590 80.8294 112.1755 113.2074 150.3351 173.7204 191.4007 240.4966 274.1434 282.5199 348.2662 372.8511 393.5087 409.6540 427.4126 481.8398 499.0412 503.8615 511.6696 527.4002 578.9072 593.4636 598.9143 608.3454 653.6670 686.9238 720.9904 746.7046 766.2257 795.1161 834.7600 873.9368 890.5761 914.9080 962.6715 984.7619 997.0281 1001.9819 1016.5883 1040.7712 1046.6662 1104.3117 1118.5083 1158.1455 1180.7785 1188.3361 1214.3661 1226.3815 1237.4196 1289.6264 1310.1996 1345.3593 1391.4300 1422.0345 1431.7256 1477.8402 1536.2651 1581.1803 1605.5513 1631.3651 1653.3227 3049.6531 3122.5224 3133.0940 3141.1412 3158.5443 3173.4715 3189.8067 3530.8669 8.9736 10.3948 10.1011 10.1698 10.9752 4.4844 3.1794 5.0227 7.0972 8.5757 6.0653 6.1815 7.2879 7.3457 8.7904 18.0803 5.4196 4.1423 7.8276 7.9418 11.7942 4.7525 4.4241 4.2750 1.2640 5.6518 4.9291 6.8540 3.5755 5.7130 4.6837 2.7453 1.7558 6.2493 5.0165 1.6907 1.3795 3.3859 2.0355 1.4388 5.0153 1.3647 8.7824 2.3716 2.0349 1.1579 1.7869 1.0817 6.5573 5.1422 1.6839 1.6030 1.7810 2.2833 1.8834 6.4416 1.0778 2.2812 2.6996 5.9439 6.1951 6.3077 7.6783 12.7581 1.0568 1.1068 1.0933 1.0870 1.0921 1.0969 1.0961 1.0642 0.0014 0.0071 0.0118 0.0178 0.0422 0.0332 0.0240 0.0669 0.1262 0.1851 0.2067 0.2737 0.3427 0.5249 0.7200 1.6495 0.5359 0.4458 1.0707 1.1653 1.7642 0.7331 0.7250 0.8441 0.2623 1.1944 1.0748 1.7255 0.9940 1.7497 1.5386 0.9496 0.6540 2.5657 2.2574 0.7900 0.6803 1.8488 1.1630 0.8427 2.9666 0.8310 5.6050 1.5308 1.4621 0.8535 1.4122 0.8886 5.4557 4.4678 1.4922 1.4462 1.7452 2.3093 2.0085 7.3480 1.2842 2.7551 3.4738 8.2652 9.1256 9.5800 12.0397 20.5472 5.7908 6.3584 6.3231 6.3189 6.4195 6.5085 6.5707 7.8167 0.2464 1.4145 3.5734 0.3143 1.7331 1.5758 8.9928 2.6566 5.8010 0.4705 12.6962 2.6103 4.1175 0.3898 6.6648 6.0231 10.7622 11.7308 47.2503 7.3545 7.1490 4.7147 0.0988 5.9650 98.0053 14.2883 37.7043 4.6590 71.2022 7.3851 7.2936 34.7974 27.5425 12.5993 41.0532 14.2359 0.4493 19.7555 7.4265 10.6091 302.0412 0.4051 11.5543 8.3207 93.6864 1.7178 91.5560 5.5970 283.6373 363.9636 61.8131 50.8270 40.5830 65.3050 11.9419 11.6486 13.0682 10.7082 33.1626 17.9070 12.5118 22.0191 198.8360 261.1167 3.7343 0.0509 31.6146 2.8175 12.1401 9.1659 6.7772 62.0239 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.01 0.05 0.02 0.15 0.22 -0.04 -0.16 -0.26 0.00 0.09 -0.27 0.02 0.09 -0.18 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.05 -0.02 -0.10 -0.13 -0.02 -0.09 -0.15 0.01 0.00 -0.03 0.01 0.05 0.09 0.01 -0.01 0.03 0.00 -0.08 0.17 0.01 -0.03 0.02 0.00 -0.10 0.22 0.00 -0.08 0.14 0.01 0.06 -0.16 -0.06 -0.21 -0.12 -0.01 -0.05 -0.23 0.01 -0.01 0.03 0.00 -0.10 0.24 0.00 0.00 -0.04 0.00 -0.15 0.32 0.00 -0.10 0.18 0.01 0.13 -0.35 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