Gaussian 09 GINC-KIMIK2067 CBGUSER 000157224 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.09776099999993 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-769.inp" -scrdir="/scratch/" chk=000157224.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000157224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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 1 2 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 10 6 16 7 8 11 12 13 9 14 15 17 18 19 20 21 22 1.9417 1.6394 1.6258 1.665 1.4393 1.4163 1.4707 1.018 1.5366 1.5167 1.0973 1.0953 1.0936 1.5203 1.097 1.0967 1.0941 1.0948 1.095 1.0929 1.093 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 6 5 5 5 7 7 8 3 3 3 6 6 12 6 6 6 9 9 14 8 8 8 17 17 18 4 4 4 20 20 21 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 7 10 6 16 16 7 8 11 8 11 11 6 12 13 12 13 13 9 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 114.2852 114.3523 121.0686 100.295 97.6751 106.1019 109.6284 117.1469 107.8833 119.4321 111.0438 104.1382 112.0662 107.9619 113.0161 108.5482 110.7769 106.5253 107.8428 108.9145 112.3937 111.6449 109.3602 111.7532 110.866 109.2944 109.2239 108.8217 106.7337 111.8273 111.1937 109.9118 108.495 107.4192 107.8373 111.4459 109.7474 108.4674 109.9012 108.6391 108.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 16 16 16 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 10 10 10 6 16 6 16 6 16 6 12 13 20 21 22 7 8 11 7 8 11 3 12 13 3 12 13 3 12 13 9 14 15 9 14 15 9 14 15 17 18 19 17 18 19 17 18 19 121.4601 -115.7379 -7.7443 -76.0758 161.1692 59.9994 -140.8438 91.1842 -16.3934 -144.3654 86.7034 -41.2686 28.2942 -92.5673 148.8496 41.4606 -80.5171 161.0124 33.3741 155.866 -81.8719 166.0134 -71.4947 50.7674 -38.9109 78.9889 -157.6951 -160.7762 -42.8765 80.4396 75.9211 -166.1791 -42.8631 64.0489 -58.0571 -175.4388 -178.6563 59.2376 -58.1441 -56.5951 -178.7011 63.9172 -66.0429 55.411 174.7437 57.0009 178.4549 -62.2125 173.1692 -65.3769 53.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 4043 LenP2D= 13211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.46D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00231 0.00259 0.00442 0.00498 0.00532 0.00711 0.03598 0.03922 0.04119 0.04610 0.04938 0.05497 0.05595 0.05614 0.06208 0.07175 0.08533 0.10254 0.10366 0.10805 0.10880 0.11466 0.11483 0.12335 0.13931 0.14517 0.15741 0.15997 0.16016 0.16039 0.16375 0.16442 0.19122 0.19280 0.20777 0.21925 0.22745 0.27843 0.30304 0.30631 0.32290 0.34000 0.34020 0.34069 0.34210 0.34245 0.34290 0.34343 0.34394 0.34537 0.34566 0.34705 0.35332 0.37278 0.39949 0.42479 0.43183 0.44457 0.45308 RFO step: Lambda=-4.09728406D-07. 1 2 3 0.00170484 0.00000266 0.00000000 0.00000392 0.00000342 0.00000342 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.89417 3.34136 3.29874 3.24781 2.81113 2.79260 2.79913 1.92155 2.93820 2.91451 2.10101 2.09184 2.08156 2.91785 2.09188 2.09526 2.09072 2.09004 2.08699 2.08668 2.09017 2.08037 2.08073 1.99587 2.11740 1.78535 1.61013 1.81026 1.91998 2.08659 2.00589 2.13709 2.11803 1.79903 1.95715 1.92596 1.95645 1.91474 1.90832 1.90001 1.89338 1.85078 1.92644 1.96116 1.92923 1.98242 1.89560 1.88216 1.92397 1.90595 1.87003 1.95256 1.94124 1.93403 1.88226 1.86827 1.88222 1.92327 1.93435 1.83330 1.91963 1.92500 1.92685 2.08695 -1.97511 -0.15008 0.55174 -1.72271 2.89491 -2.44008 0.92368 -0.23108 3.13268 1.57071 -1.34872 0.46663 -1.63026 2.58035 1.43354 -0.69539 -2.77647 0.50823 2.61585 -1.53536 -2.85286 -0.74525 1.38673 -0.59445 1.48187 -2.63914 -2.70254 -0.62622 1.53596 1.45706 -2.74980 -0.58763 1.16958 -0.97788 -2.99885 -3.09966 1.03606 -0.98491 -0.97241 -3.11987 1.14234 -1.12585 0.98033 3.07390 1.00596 3.11214 -1.07748 3.05596 -1.12104 0.97253 0.00016 0.00019 -0.00015 0.00001 0.00014 -0.00006 -0.00004 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00005 0.00002 -0.00006 -0.00002 -0.00003 0.00004 -0.00005 0.00015 0.00005 -0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00006 0.00007 0.00006 0.00006 -0.00003 -0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00033 0.00028 -0.00036 0.00054 0.00024 -0.00012 -0.00023 -0.00008 -0.00016 0.00006 0.00003 -0.00002 -0.00001 0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00010 0.00000 0.00058 0.00041 -0.00087 -0.00061 -0.00004 0.00045 -0.00034 0.00093 -0.00013 -0.00053 0.00034 -0.00009 -0.00006 0.00016 -0.00001 0.00002 -0.00003 -0.00010 -0.00005 -0.00036 0.00007 0.00025 0.00016 0.00000 0.00005 -0.00016 -0.00009 0.00004 0.00017 -0.00008 0.00006 -0.00003 0.00017 -0.00007 -0.00005 -0.00053 -0.00019 0.00051 0.00015 0.00012 -0.00006 -0.00168 -0.00125 -0.00085 -0.00223 -0.00278 -0.00269 -0.00009 0.00163 0.00017 0.00190 -0.00042 0.00131 0.00133 0.00133 0.00137 -0.00042 -0.00013 -0.00026 0.00056 0.00047 0.00051 -0.00126 -0.00135 -0.00131 -0.00125 -0.00133 -0.00090 -0.00112 -0.00121 -0.00077 -0.00110 -0.00119 -0.00075 -0.00124 -0.00116 -0.00131 -0.00140 -0.00132 -0.00146 -0.00139 -0.00131 -0.00146 -0.00153 -0.00133 -0.00137 -0.00153 -0.00133 -0.00137 -0.00135 -0.00115 -0.00119 0.00028 0.00041 -0.00037 -0.00021 0.00031 -0.00013 -0.00003 0.00011 -0.00018 0.00009 0.00003 -0.00003 -0.00001 -0.00010 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00011 0.00002 0.00000 0.00041 -0.00014 -0.00024 -0.00017 -0.00018 0.00034 0.00004 -0.00002 0.00026 0.00001 -0.00016 0.00008 0.00007 0.00035 -0.00014 -0.00015 -0.00019 -0.00009 0.00016 0.00015 -0.00013 -0.00007 0.00000 -0.00012 0.00003 0.00018 -0.00010 0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00007 0.00003 -0.00002 -0.00005 -0.00021 -0.00007 0.00010 0.00035 -0.00013 -0.00022 -0.00027 0.00001 -0.00002 -0.00031 -0.00016 -0.00017 -0.00066 0.00008 -0.00040 -0.00011 -0.00059 -0.00012 0.00000 -0.00017 0.00140 0.00144 0.00175 -0.00008 -0.00016 -0.00010 0.00042 0.00034 0.00040 0.00020 0.00026 0.00011 0.00014 0.00019 0.00005 0.00058 0.00063 0.00049 -0.00034 -0.00015 -0.00026 -0.00028 -0.00009 -0.00021 -0.00070 -0.00051 -0.00063 -0.00093 -0.00086 -0.00092 -0.00105 -0.00098 -0.00104 -0.00110 -0.00103 -0.00108 0.00061 0.00068 -0.00073 0.00033 0.00056 -0.00025 -0.00026 0.00003 -0.00033 0.00015 0.00006 -0.00006 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00012 0.00001 0.00099 0.00027 -0.00111 -0.00077 -0.00023 0.00079 -0.00031 0.00091 0.00011 -0.00053 0.00017 -0.00001 0.00002 0.00051 -0.00015 -0.00014 -0.00021 -0.00020 0.00011 -0.00020 -0.00006 0.00019 0.00016 -0.00012 0.00008 0.00002 -0.00020 0.00006 0.00018 -0.00012 0.00007 -0.00008 0.00024 -0.00004 -0.00007 -0.00058 -0.00040 0.00045 0.00026 0.00047 -0.00019 -0.00191 -0.00152 -0.00083 -0.00225 -0.00310 -0.00284 -0.00026 0.00097 0.00026 0.00149 -0.00052 0.00071 0.00121 0.00134 0.00120 0.00097 0.00131 0.00149 0.00048 0.00031 0.00041 -0.00084 -0.00101 -0.00090 -0.00105 -0.00108 -0.00078 -0.00099 -0.00102 -0.00072 -0.00053 -0.00056 -0.00026 -0.00158 -0.00131 -0.00157 -0.00168 -0.00140 -0.00167 -0.00209 -0.00182 -0.00208 -0.00247 -0.00219 -0.00229 -0.00259 -0.00231 -0.00241 -0.00245 -0.00218 -0.00228 3.89478 3.34204 3.29801 3.24815 2.81169 2.79235 2.79887 1.92158 2.93786 2.91466 2.10107 2.09179 2.08155 2.91781 2.09184 2.09524 2.09069 2.09004 2.08701 2.08664 2.09029 2.08038 2.08171 1.99614 2.11629 1.78457 1.60990 1.81105 1.91968 2.08750 2.00600 2.13655 2.11819 1.79902 1.95717 1.92647 1.95630 1.91461 1.90811 1.89981 1.89348 1.85057 1.92637 1.96134 1.92939 1.98230 1.89568 1.88218 1.92378 1.90601 1.87020 1.95244 1.94131 1.93395 1.88250 1.86823 1.88215 1.92269 1.93395 1.83375 1.91988 1.92547 1.92666 2.08504 -1.97663 -0.15091 0.54949 -1.72581 2.89207 -2.44034 0.92465 -0.23082 3.13417 1.57018 -1.34801 0.46783 -1.62893 2.58155 1.43452 -0.69408 -2.77498 0.50871 2.61615 -1.53495 -2.85370 -0.74626 1.38582 -0.59550 1.48079 -2.63992 -2.70353 -0.62724 1.53523 1.45654 -2.75036 -0.58788 1.16800 -0.97919 -3.00042 -3.10134 1.03466 -0.98658 -0.97450 -3.12169 1.14026 -1.12832 0.97814 3.07161 1.00337 3.10982 -1.07989 3.05351 -1.12322 0.97025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000041 0.006293 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.186775e-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 1 2 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 7 10 6 16 7 8 11 12 13 9 14 15 17 18 19 20 21 22 2.0607 1.7682 1.7456 1.7187 1.4876 1.4778 1.4812 1.0168 1.5548 1.5423 1.1118 1.107 1.1015 1.5441 1.107 1.1088 1.1064 1.106 1.1044 1.1042 1.1061 1.1009 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 6 5 5 5 7 7 8 3 3 3 6 6 12 6 6 6 9 9 14 8 8 8 17 17 18 4 4 4 20 20 21 2 2 2 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 7 10 6 16 16 7 8 11 8 11 11 6 12 13 12 13 13 9 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 119.2168 114.3547 121.318 102.2928 92.2537 103.7201 110.007 119.5526 114.9293 122.4461 121.3541 103.077 112.1364 110.3495 112.0964 109.7068 109.3389 108.8625 108.4825 106.0417 110.3766 112.366 110.5369 113.5844 108.6098 107.8396 110.2356 109.2031 107.1446 111.8732 111.2251 110.8118 107.8456 107.0438 107.8435 110.1953 110.8302 105.0404 109.9865 110.2944 110.4006 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 1 4 5 1 3 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 16 16 16 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 6 6 6 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 10 10 10 6 16 6 16 6 16 6 12 13 20 21 22 7 8 11 7 8 11 3 12 13 3 12 13 3 12 13 9 14 15 9 14 15 9 14 15 17 18 19 17 18 19 17 18 119.5731 -113.1657 -8.5989 31.6122 -98.7041 165.8659 -139.8061 52.923 -13.2398 179.4893 89.9949 -77.276 26.7356 -93.4072 147.843 82.1359 -39.843 -159.0799 29.1195 149.877 -87.9699 -163.457 -42.6996 79.4536 -34.0595 84.905 -151.2115 -154.8442 -35.8798 88.0038 83.4836 -157.552 -33.6684 67.0122 -56.0282 -171.8216 -177.5975 59.3621 -56.4313 -55.7148 -178.7551 65.4515 -64.5067 56.1686 176.1212 57.637 178.3123 -61.735 175.0938 -64.2309 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.09776099999993 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74109 1.22730 0.97781 1.00957 1.07287 0.92185 1.79827 1.80170 1.79636 0.21111 0.21105 0.21129 0.69786 0.73237 0.67528 0.66768 0.79821 0.61235 0.74223 1.22733 0.95343 1.02641 1.02434 0.38516 1.83322 1.83067 1.83116 0.16341 0.16526 0.16388 0.61903 0.57062 0.59925 0.33115 0.37683 0.34945 1.13231 0.85940 0.93665 0.93130 1.02503 1.20354 1.23082 0.25675 0.41862 0.43123 1.13223 0.85952 0.92677 0.92821 1.29952 1.00643 1.17773 0.44994 0.21327 0.42729 1.15922 0.83101 0.81095 0.87117 0.95639 1.00698 1.15158 0.18559 0.30849 0.39217 1.17434 0.81407 0.73615 0.54465 0.86427 0.88107 0.86338 0.03580 0.09466 0.06037 1.17435 0.81413 0.74856 0.60557 0.68858 0.92942 0.99606 0.03643 0.08553 0.22914 1.17424 0.81421 0.72752 0.59932 0.86961 0.89022 0.92789 0.09891 0.10108 0.17954 1.17420 0.81435 0.72544 0.67855 0.92648 0.87724 0.92569 0.24148 0.13905 0.21282 1.17427 0.81442 0.74698 0.65320 0.97257 0.72466 0.97466 0.20212 0.04726 0.21020 0.52218 0.21775 0.51662 0.25192 0.51727 0.24419 0.51403 0.25446 0.51687 0.27848 0.49376 0.17681 0.51593 0.26235 0.51510 0.27261 0.51400 0.24957 0.51516 0.24349 0.52101 0.27498 0.51463 0.22517 -5.2472 3.8650 -1.4694 6.6806 -79.2888 -70.4664 -82.6213 9.5144 -0.8934 1.5353 -1.8299 6.9924 -5.1625 9.5144 -0.8934 1.5353 -92.2854 25.1838 -51.1705 -19.8344 18.8448 -21.5451 -34.0073 6.2916 -16.1114 -1.6039 -1815.4473 -630.3997 -445.7378 87.9698 -117.3372 91.0053 23.0116 -89.5350 35.4553 -392.7956 -386.1292 -174.1812 9.3988 -33.5474 25.8774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.09776099999993 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060708 0.000000 3.306059 1.768171 0.000000 3.203212 1.745617 2.736405 0.000000 3.298815 1.718669 2.513813 2.724727 0.000000 4.491373 2.700733 2.475063 3.504405 1.481238 0.000000 4.295134 2.671925 1.487587 3.708739 2.377760 1.554827 0.000000 5.502650 4.010983 3.808989 4.963590 2.508863 1.542294 2.569095 0.000000 6.268365 4.825822 5.025170 5.499575 3.123655 2.582321 3.960587 1.544061 0.000000 3.481002 2.788491 3.665704 1.477780 4.112130 4.933316 4.905034 6.408489 6.969196 0.000000 5.160265 3.181272 2.924732 3.417781 2.139052 1.111804 2.195319 2.179556 2.796886 4.844264 0.000000 4.356352 3.168676 2.117149 4.526526 2.840788 2.200317 1.106957 2.658644 4.165009 5.660877 3.088690 0.000000 5.248168 3.550281 2.081312 4.257786 3.320783 2.221313 1.101514 3.082520 4.444914 5.375515 2.423992 1.814991 0.000000 5.218071 4.087987 3.951451 5.350823 2.719402 2.166500 2.790720 1.106974 2.189040 6.729267 3.086466 2.447514 3.490885 0.000000 6.346834 4.769765 4.185462 5.646242 3.437660 2.157726 2.755576 1.108764 2.177084 7.068616 2.521440 2.813238 2.884477 1.782798 0.000000 3.624710 2.421362 3.512320 3.184968 1.016841 2.189850 3.338973 2.772607 2.885201 4.523057 2.693451 3.702837 4.257834 2.946091 3.827219 0.000000 5.801489 4.581965 5.163543 5.255390 2.882727 2.902539 4.343974 2.209303 1.106362 6.674845 3.217654 4.531684 5.019512 2.542199 3.111180 2.308114 0.000000 6.766478 5.117190 5.271595 5.452090 3.493446 2.828365 4.266572 2.200882 1.106003 6.912104 2.587399 4.706834 4.565119 3.114321 2.559860 3.290701 1.788087 0.000000 7.147744 5.824322 5.940574 6.590025 4.128700 3.534928 4.758350 2.194434 1.104389 8.057789 3.794937 4.786909 5.177415 2.551133 2.497947 3.859971 1.777631 1.786470 0.000000 3.941507 3.216741 3.572323 2.128333 4.655260 5.242526 4.915384 6.768786 7.502912 1.104222 5.129005 5.679307 5.215692 7.096925 7.295703 5.239380 7.342002 7.430817 8.581138 0.000000 2.876939 2.903139 4.044981 2.137684 4.358090 5.398850 5.341469 6.793173 7.356492 1.106069 5.501150 5.931268 5.959810 6.953435 7.545942 4.674616 6.940612 7.435749 8.414715 1.810415 0.000000 4.406114 3.652390 4.574778 2.059157 4.711914 5.510157 5.687259 6.956414 7.325908 1.100886 5.244211 6.525000 6.093917 7.386057 7.620872 4.974777 6.996116 7.133331 8.426924 1.809564 1.812248 0.000000 1.5806279 0.5526377 0.5269247 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 20344 LenC2= 3966 LenP2D= 12803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1141.19943559569 -1141.27839591880 -0.078960323114 -1141.50024367839 -0.221847759588 -1141.49720216575 0.003041512635 -1141.50976001989 -0.012557854142 -1141.51047266254 -0.000712642649 -1141.51052717385 -0.000054511302 -1141.51053568824 -0.000008514397 -1141.51052457610 0.000011112145 -1141.51052482193 -0.000000245834 -1141.51052480442 0.000000017511 -1141.51052488664 -0.000000082221 -1141.51052489167 -0.000000005028 -1141.51052489190 -0.000000000228 -1141.51052489192 -0.000000000025 -1141.51052489193 -0.000000000005 -1141.51052489 16 1.138804960909e+03 -4.314142999007e+03 1.225298291468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06440288e+00 1.52059356e+00 -5.78109514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032903322 -0.010860866 0.041318675 0.030286313 -0.014350471 0.038458302 0.000966017 -0.034733284 -0.034379521 0.021500336 0.014981042 -0.054691690 -0.039951534 0.018345092 0.006108178 -0.014761717 -0.011777290 -0.001010889 -0.020586793 -0.004482856 -0.005966522 -0.003858017 -0.000225337 -0.000186352 -0.006281648 0.003269928 0.001664308 0.009381524 0.022998404 -0.000685587 -0.004325519 0.003224791 -0.011512852 -0.005201539 -0.003100189 0.006289168 -0.000059966 -0.001771212 -0.004866119 0.003540689 -0.004328751 0.004077225 -0.003476147 -0.004022726 -0.006053041 0.002700497 0.003416926 0.012933768 0.003444152 0.003115151 0.005802192 -0.000175696 0.005181511 -0.005957537 -0.005794099 0.002426875 0.002143966 0.004846329 0.002607984 0.009795333 -0.007997589 0.008889597 0.000077085 0.002901085 0.001195678 -0.003358090 0.054691690 0.015611480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.55812551119 -1141.55821084204 -0.000085330848 -1141.55820287543 0.000007966614 -1141.55821307154 -0.000010196112 -1141.55827267924 -0.000059607699 -1141.55827233666 0.000000342577 -1141.55827288235 -0.000000545689 -1141.55827298392 -0.000000101568 -1141.55827301511 -0.000000031194 -1141.55827301553 -0.000000000421 -1141.55827301554 -0.000000000007 -1141.55827301555 -0.000000000007 -1141.55827301558 -0.000000000029 -1141.55827302 13 1.137466227050e+03 -4.237542359849e+03 1.188226343173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -88.054334 -76.495828 -18.788769 -18.786244 -14.021138 -9.963641 -9.962500 -9.943498 -9.917585 -9.903784 -7.655066 -6.465604 -5.681771 -5.667887 -5.666951 -4.682099 -4.681725 -4.681229 -0.960682 -0.926688 -0.838215 -0.735256 -0.685923 -0.650034 -0.627843 -0.587626 -0.551173 -0.540940 -0.481651 -0.456205 -0.442684 -0.410979 -0.400641 -0.397190 -0.392013 -0.385375 -0.366672 -0.356344 -0.346123 -0.326674 -0.315211 -0.294888 -0.291522 -0.253793 -0.250135 -0.224830 -0.205916 -0.201832 -0.065185 -0.021327 0.009437 0.036174 0.054813 0.070953 0.086400 0.099578 0.113304 0.118957 0.120970 0.131337 0.143437 0.145994 0.156545 0.166847 0.177654 0.179275 0.182998 0.195542 0.213222 0.238554 0.243851 0.245535 0.256278 0.261668 0.292654 0.294971 0.308332 0.319119 0.330318 0.354142 0.380995 0.386725 0.396668 0.423816 0.449319 0.463495 0.476182 0.485249 0.499835 0.530871 0.550368 0.594242 0.603320 0.652944 0.679831 0.700607 0.758276 0.778244 0.809391 0.847082 0.860296 0.875844 0.883180 0.910099 0.931781 0.956695 0.974124 1.022716 1.038028 1.049870 1.068069 1.076610 1.081784 1.095445 1.135527 1.153141 1.163797 1.188845 1.329185 1.386078 1.542378 1.718508 4.590207 4.616388 4.727683 5.130964 5.149888 5.223984 6.208690 7.296217 22.458136 22.496292 22.555966 22.597929 22.635311 31.460110 41.441577 41.524705 166.562326 191.482533 121.096294 106.133172 29.118111 29.117715 22.047129 15.958751 15.959998 15.959328 15.957933 15.957558 18.392716 15.608720 17.447815 17.469382 17.470297 14.674876 14.676650 14.673921 2.385789 2.614157 2.050604 1.607158 1.739873 1.957185 1.784337 1.593769 1.482855 1.935098 1.355815 1.409520 1.688076 1.305610 1.083738 1.303480 1.502736 1.388236 1.320466 1.675947 1.674541 1.252097 1.085836 2.007322 2.092983 2.116029 2.048447 1.814854 1.929715 1.806472 3.116652 2.427522 2.405872 1.832500 2.041417 1.224737 1.455031 1.404524 1.257563 1.098600 1.752589 1.478212 1.446974 1.343931 1.057200 1.252114 1.133618 1.088862 1.296540 1.497443 1.308201 1.473742 1.354772 1.283588 1.343994 1.823098 1.541239 1.750252 2.058129 1.924224 1.815526 1.713193 1.944598 2.348880 2.167897 2.209486 2.484579 2.249429 2.560178 1.772241 2.483762 2.458794 2.159465 2.612408 2.523416 2.605057 2.812454 2.659417 2.536907 2.732962 2.705696 2.885109 2.953346 2.792197 2.990094 2.926934 2.882896 3.050178 2.810553 2.809615 2.874659 2.717019 2.600080 2.567381 2.595222 2.643150 2.884332 3.031630 2.797793 2.676215 3.115290 3.315445 4.726971 5.181653 11.849029 11.474647 11.594066 13.831030 13.835240 13.698853 25.354684 29.508295 57.414541 57.390784 57.402181 57.390112 57.375172 80.075149 105.851822 105.844997 431.390648 494.971029 1.137466227050D+03 PT2736.400S 2017-08-31T04:36:10.000+02:00 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 S P O O N C C C C C H H H H H H H H H H H H -0.164027 0.807178 -0.425651 -0.420913 -0.673534 -0.068753 -0.307757 -0.382527 -0.715312 -0.520342 0.260067 0.231458 0.238540 0.231512 0.204647 0.329434 0.221714 0.212292 0.236430 0.241343 0.204004 0.260197 0.00000 -9.96364 -9.96250 -9.94350 -9.91759 -9.90378 -7.65507 -6.46560 -5.68177 -5.66789 -5.66695 -4.68210 -4.68173 -4.68123 -0.96068 -0.92669 -0.83821 -0.73526 -0.68592 -0.65003 -0.62784 -0.58763 -0.55117 -0.54094 -0.48165 -0.45620 -0.44268 -0.41098 -0.40064 -0.39719 -0.39201 -0.38537 -0.36667 -0.35634 -0.34612 -0.32667 -0.31521 -0.29489 -0.29152 -0.25379 -0.25013 -0.22483 -0.20592 -0.20183 -0.06518 -0.02133 0.00944 0.03617 0.05481 0.07095 0.08640 0.09958 0.11330 0.11896 0.12097 0.13134 0.14344 0.14599 0.15654 0.16685 0.17765 0.17927 0.18300 0.19554 0.21322 0.23855 0.24385 0.24553 0.25628 0.26167 0.29265 0.29497 0.30833 0.31912 0.33032 0.35414 0.38099 0.38673 0.39667 0.42382 0.44932 0.46350 0.47618 0.48525 0.49984 0.53087 0.55037 0.59424 0.60332 0.65294 0.67983 0.70061 0.75828 0.77824 0.80939 0.84708 0.86030 0.87584 0.88318 0.91010 0.93178 0.95669 0.97412 1.02272 1.03803 1.04987 1.06807 1.07661 1.08178 1.09544 1.13553 1.15314 1.16380 1.18885 1.32918 1.38608 1.54238 1.71851 4.59021 4.61639 4.72768 5.13096 5.14989 5.22398 6.20869 7.29622 22.45814 22.49629 22.55597 22.59793 22.63531 31.46011 41.44158 41.52470 166.56233 191.48253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74114 1.22722 0.97883 1.00914 1.08141 0.92288 1.79884 1.80464 1.78967 0.21160 0.21099 0.21324 0.69364 0.76301 0.57476 0.76068 0.91547 0.54370 0.74231 1.22723 0.95488 1.02642 1.03579 0.41051 1.83068 1.82739 1.82975 0.16497 0.16659 0.16404 0.57133 0.51782 0.57515 0.31363 0.37576 0.33952 1.13252 0.85924 0.95133 0.94285 1.02725 1.13869 1.20760 0.31511 0.41423 0.45844 1.13248 0.85933 0.94529 0.93954 1.03507 1.16014 1.18918 0.28120 0.45200 0.46047 1.15916 0.83130 0.79905 0.82871 0.92048 1.09081 1.09567 0.24767 0.44727 0.38194 1.17442 0.81414 0.73796 0.53127 0.85864 0.85026 0.86214 -0.00745 0.05444 0.07847 1.17446 0.81414 0.74920 0.62902 0.68290 0.90943 0.98101 0.03948 0.11314 0.21492 1.17430 0.81425 0.72571 0.61959 0.85496 0.88488 0.91955 0.07500 0.13432 0.17885 1.17425 0.81438 0.72430 0.68962 0.90450 0.88002 0.92032 0.20375 0.15977 0.21654 1.17438 0.81441 0.75034 0.67141 0.68973 0.95775 0.97712 0.05537 0.19751 0.19142 0.51563 0.23939 0.51309 0.26832 0.51389 0.25513 0.51086 0.26946 0.51173 0.28478 0.48563 0.17105 0.51203 0.28289 0.50962 0.27175 0.50997 0.26011 0.51257 0.25242 0.50608 0.25064 0.51209 0.25194 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 S P O O N C C C C C H H H H H H H H H H H H -0.240877 0.926243 -0.447267 -0.454707 -0.802064 0.045711 -0.307696 -0.381398 -0.687432 -0.479447 0.244981 0.218588 0.230978 0.219680 0.203492 0.343321 0.205081 0.218637 0.229915 0.235007 0.243287 0.235967 0.00000 -1.54852743e+00 3.98136446e-01 -7.48923903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9360 1.0120 -1.9036 4.4877 -68.6604 -74.2541 -81.2573 5.4699 -5.8637 1.4973 6.0635 0.4698 -6.5333 5.4699 -5.8637 1.4973 -40.6040 -66.3353 -89.4430 -13.0766 -5.1712 -42.4226 -26.5123 -23.1529 -25.0224 -7.9812 -2051.4614 -526.3451 -626.5775 -86.9377 -157.2946 -118.6218 -21.0604 -115.1649 -16.8051 -421.9288 -467.1705 -184.5319 -22.3606 -46.3689 -49.7081 0 -1141.558273 5.272E-9 7.607E-5 4.5080661,0.3493014,-4.8573675,4.0667682,-4.3594833,1.1132023 C01 [X(C5H12N1O2P1S1)] -1.5485274 0.3981364 -0.7489239 @ 0.000058813 0.000003018 0.000147950 -0.000002522 0.000321609 -0.000132017 0.000093835 -0.000117491 -0.000134013 0.000080073 -0.000205884 0.000138035 -0.000035537 -0.000104086 0.000007191 0.000116720 0.000056484 0.000051326 -0.000196029 -0.000015163 0.000004020 -0.000036572 -0.000046293 0.000006760 0.000032851 0.000015745 0.000003552 -0.000017255 0.000074183 -0.000171725 -0.000028679 -0.000026174 -0.000030266 0.000005945 0.000016290 0.000000678 0.000001646 0.000002445 0.000001898 0.000004878 0.000019378 0.000006019 -0.000004825 0.000004096 0.000012291 0.000008390 0.000017362 -0.000010623 -0.000006781 -0.000017904 0.000014002 -0.000002487 -0.000004355 0.000001476 -0.000005804 -0.000001784 -0.000005946 -0.000069511 -0.000041438 0.000009156 -0.000020702 0.000027728 0.000050113 0.000023552 0.000022233 0.000030122 169.09776099999993 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000157224 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12NO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.09776099999993 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3605.inp" -scrdir="/scratch/" chk=000157224-Freq.chk nprocshared=8 mem=21GB #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 000157224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 31 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 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 1 0 0 2 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 (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| 0.000250 0.000095 0.044476 0.011719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.274969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.2915657094 140 312 140 48 48 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 22 22 22 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 0 169.09776099999993 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060708 0.000000 3.306058 1.768171 0.000000 3.203211 1.745618 2.736405 0.000000 3.298814 1.718669 2.513813 2.724727 0.000000 4.491372 2.700733 2.475062 3.504404 1.481238 0.000000 4.295133 2.671925 1.487586 3.708739 2.377760 1.554827 0.000000 5.502651 4.010984 3.808988 4.963591 2.508864 1.542294 2.569095 0.000000 6.268365 4.825823 5.025169 5.499575 3.123656 2.582321 3.960587 1.544061 0.000000 3.481001 2.788491 3.665703 1.477780 4.112129 4.933316 4.905033 6.408489 6.969196 0.000000 5.160266 3.181272 2.924732 3.417781 2.139052 1.111805 2.195320 2.179556 2.796887 4.844264 0.000000 4.356352 3.168675 2.117149 4.526526 2.840788 2.200318 1.106957 2.658644 4.165009 5.660876 3.088690 0.000000 5.248168 3.550281 2.081312 4.257787 3.320784 2.221314 1.101515 3.082520 4.444915 5.375515 2.423993 1.814992 0.000000 5.218070 4.087986 3.951451 5.350823 2.719402 2.166500 2.790720 1.106974 2.189040 6.729266 3.086466 2.447514 3.490886 0.000000 6.346834 4.769765 4.185461 5.646242 3.437661 2.157726 2.755576 1.108764 2.177084 7.068615 2.521439 2.813238 2.884478 1.782798 0.000000 3.624710 2.421363 3.512320 3.184968 1.016841 2.189849 3.338973 2.772607 2.885201 4.523057 2.693452 3.702837 4.257834 2.946090 3.827219 0.000000 5.801489 4.581965 5.163542 5.255389 2.882726 2.902538 4.343974 2.209304 1.106363 6.674844 3.217653 4.531684 5.019512 2.542200 3.111180 2.308113 0.000000 6.766477 5.117190 5.271594 5.452090 3.493446 2.828364 4.266572 2.200882 1.106003 6.912103 2.587398 4.706834 4.565120 3.114321 2.559860 3.290700 1.788086 0.000000 7.147743 5.824322 5.940574 6.590025 4.128700 3.534928 4.758350 2.194434 1.104389 8.057788 3.794937 4.786909 5.177416 2.551133 2.497947 3.859970 1.777631 1.786469 0.000000 3.941507 3.216741 3.572324 2.128334 4.655260 5.242526 4.915384 6.768786 7.502913 1.104223 5.129006 5.679307 5.215692 7.096925 7.295703 5.239381 7.342003 7.430818 8.581138 0.000000 2.876938 2.903139 4.044981 2.137685 4.358090 5.398850 5.341469 6.793173 7.356492 1.106068 5.501150 5.931268 5.959810 6.953434 7.545942 4.674616 6.940611 7.435749 8.414714 1.810415 0.000000 4.406113 3.652390 4.574778 2.059157 4.711914 5.510157 5.687259 6.956414 7.325908 1.100887 5.244211 6.525000 6.093917 7.386056 7.620872 4.974777 6.996115 7.133331 8.426924 1.809564 1.812248 0.000000 C5H12NO2PS 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 0 169.09776099999993 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,2,1/CRV:9.4,10.1/rA:22S1P4OONCCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3s6;s6;s8;s4;s6;s7;s7;s8;s8;s5;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5806285 0.5526377 0.5269248 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= 4278 NPrTT= 20344 LenC2= 3966 LenP2D= 12803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1141.24709821850 -1141.27369220328 -0.026593984776 -1141.51791782467 -0.244225621394 -1141.51507186556 0.002845959107 -1141.55682543580 -0.041753570237 -1141.55801346471 -0.001188028910 -1141.55822844202 -0.000214977311 -1141.55827220703 -0.000043765006 -1141.55827578638 -0.000003579351 -1141.55829319587 -0.000017409493 -1141.55829309864 0.000000097229 -1141.55829352229 -0.000000423644 -1141.55829367206 -0.000000149771 -1141.55829368700 -0.000000014943 -1141.55829368808 -0.000000001077 -1141.55829368809 -0.000000000014 -1141.55829368812 -0.000000000030 -1141.55829368811 0.000000000011 -1141.55829369 18 1.137466333327e+03 -4.237542895041e+03 1.188226702317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.40D-15 1.45D-09 XBig12= 1.66D+02 4.73D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.40D-15 1.45D-09 XBig12= 4.06D+01 1.45D+00. 66 vectors produced by pass 2 Test12= 6.40D-15 1.45D-09 XBig12= 3.70D-01 8.35D-02. 66 vectors produced by pass 3 Test12= 6.40D-15 1.45D-09 XBig12= 1.76D-04 1.80D-03. 37 vectors produced by pass 4 Test12= 6.40D-15 1.45D-09 XBig12= 2.03D-08 1.68D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.45D-09 XBig12= 1.69D-12 2.59D-07. 1 vectors produced by pass 6 Test12= 6.40D-15 1.45D-09 XBig12= 4.57D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.806 10.600 103.756 -7.096 -2.246 83.456 205.099 47.818 216.781 -16.324 -10.151 141.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.200S 2017-08-31T04:37:32.000+02:00 -88.05431 -76.49581 -18.78877 -18.78624 -14.02114 -9.96365 -9.96251 -9.94350 -9.91759 -9.90379 -7.65504 -6.46560 -5.68175 -5.66786 -5.66692 -4.68209 -4.68172 -4.68122 -0.96068 -0.92669 -0.83822 -0.73526 -0.68592 -0.65004 -0.62784 -0.58762 -0.55117 -0.54094 -0.48166 -0.45621 -0.44269 -0.41098 -0.40064 -0.39719 -0.39202 -0.38538 -0.36667 -0.35634 -0.34612 -0.32667 -0.31521 -0.29488 -0.29152 -0.25379 -0.25013 -0.22483 -0.20591 -0.20183 -0.06518 -0.02133 0.00946 0.03617 0.05480 0.07096 0.08640 0.09957 0.11330 0.11895 0.12097 0.13134 0.14343 0.14599 0.15655 0.16684 0.17765 0.17929 0.18299 0.19553 0.21321 0.23855 0.24384 0.24556 0.25627 0.26166 0.29265 0.29496 0.30832 0.31911 0.33031 0.35416 0.38100 0.38671 0.39666 0.42380 0.44931 0.46355 0.47616 0.48522 0.49982 0.53088 0.55036 0.59424 0.60333 0.65291 0.67986 0.70061 0.75830 0.77826 0.80939 0.84705 0.86031 0.87586 0.88317 0.91011 0.93178 0.95670 0.97412 1.02271 1.03804 1.04988 1.06807 1.07662 1.08179 1.09544 1.13555 1.15314 1.16380 1.18886 1.32918 1.38606 1.54239 1.71847 4.59023 4.61640 4.72770 5.13096 5.14988 5.22400 6.20870 7.29623 22.45813 22.49628 22.55596 22.59792 22.63530 31.46010 41.44158 41.52471 166.56234 191.48256 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 S P O O N C C C C C H H H H H H H H H H H H -0.241019 0.926757 -0.447351 -0.454748 -0.802077 0.045221 -0.307743 -0.381266 -0.687410 -0.479511 0.245095 0.218632 0.231008 0.219675 0.203500 0.343326 0.205086 0.218644 0.229914 0.235015 0.243279 0.235972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O N C C C C C -0.241019 0.926757 -0.447351 -0.454748 -0.458751 0.290317 0.141897 0.041909 -0.033766 0.234756 0.00000 -1.52265745e+00 -8.14530444e-01 -3.68023514e-01 1.33806003e+02 1.06002980e+01 1.03756238e+02 -7.09578014e+00 -2.24639017e+00 8.34558001e+01 -13.7762 -0.0019 -0.0007 0.0023 2.3992 22.3663 43.3112 63.6572 78.2590 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 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 43.1203 63.2659 78.2484 112.9448 128.9196 155.2918 162.6492 191.7607 235.6851 250.6632 294.9844 324.2338 373.5967 404.6511 418.2281 468.0048 561.8109 594.3210 652.2997 674.6673 768.4133 853.5427 870.5322 929.8110 950.6992 966.7086 1004.9208 1018.9697 1085.4405 1112.8659 1131.6749 1133.2274 1141.5180 1185.2123 1265.6330 1278.9947 1302.2004 1333.7833 1344.2524 1375.2392 1397.0667 1420.8494 1457.5009 1459.6408 1465.2280 1472.7074 1478.1985 1486.3455 2946.0920 2977.2354 2977.6300 2981.7943 3001.1990 3039.4923 3071.6910 3080.0727 3082.7713 3098.5518 3118.4858 3631.2554 3.8581 3.3856 2.5809 1.6475 1.5972 3.2942 2.8254 2.7119 1.4076 5.2331 6.3699 3.8033 2.9544 1.7047 4.4943 2.7246 3.0897 11.2118 9.0629 11.3461 1.3755 3.1740 2.4764 7.4171 1.5926 10.0702 1.8608 2.5210 2.2879 1.2439 1.8640 1.3226 2.5931 1.2411 1.1497 1.2394 1.2560 1.2544 1.2765 1.5918 1.2061 1.1172 1.0782 1.0512 1.0870 1.0517 1.0570 1.0436 1.0843 1.0303 1.0360 1.0612 1.0626 1.0997 1.1004 1.1041 1.0994 1.1040 1.1033 1.0781 0.0042 0.0080 0.0093 0.0124 0.0156 0.0468 0.0440 0.0588 0.0461 0.1937 0.3266 0.2356 0.2430 0.1645 0.4632 0.3516 0.5746 2.3333 2.2720 3.0428 0.4785 1.3624 1.1057 3.7781 0.8481 5.5447 1.1072 1.5422 1.5882 0.9077 1.4065 1.0007 1.9908 1.0272 1.0851 1.1946 1.2549 1.3148 1.3591 1.7737 1.3870 1.3289 1.3495 1.3195 1.3749 1.3439 1.3608 1.3583 5.5450 5.3805 5.4121 5.5588 5.6391 5.9857 6.1173 6.1716 6.1558 6.2449 6.3215 8.3754 2.8726 4.9322 0.8925 0.6653 1.3405 2.3469 12.8359 5.9519 1.3785 7.4288 3.2053 4.6279 20.9507 47.4644 12.6128 30.1957 2.4909 32.3446 171.1902 164.5534 13.2837 54.4792 22.9474 173.6666 2.5660 141.7486 7.4516 80.1575 1.4500 0.5191 7.9811 0.5315 28.3875 1.8049 5.3477 24.4237 79.6298 2.5123 2.5282 12.9278 12.8414 6.1786 2.8690 13.1158 6.4408 15.0731 12.1663 15.2189 42.9772 63.3409 27.1055 15.5872 62.6305 5.9587 63.4674 25.1483 39.4232 25.9879 17.7129 42.1017 16 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