Gaussian 09 GINC-KIMIK2028 CBGUSER 000208188 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.1533 0 1 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20004.inp" -scrdir="/scratch/" chk=000208188.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 6 10 7 10 10 21 22 5 6 11 12 8 13 14 7 9 15 16 17 18 19 20 1.7549 1.7913 1.42 1.3266 1.3859 1.0164 1.0112 1.5399 1.4774 1.1129 1.1109 1.5257 1.1079 1.1077 1.3703 1.4839 1.0959 1.0961 1.0963 1.1028 1.101 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 21 5 5 5 6 6 11 4 4 4 8 8 13 1 1 4 2 2 6 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 21 22 22 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 89.7205 111.4949 116.0296 117.1623 113.3177 111.6313 109.6578 109.8154 109.7277 111.0144 104.7691 111.556 109.773 109.6315 109.9795 110.0955 105.6355 119.7863 109.9788 130.2327 115.7534 117.4547 126.7918 111.798 111.7111 111.0695 107.4134 107.3231 107.2826 111.5274 110.7708 111.8276 106.7661 107.7287 108.0003 113.0437 120.0544 126.6648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 7 7 21 21 22 22 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 1 1 4 4 2 2 2 6 6 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 10 10 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 4 7 2 3 6 9 1 3 1 2 1 2 8 13 14 8 13 14 8 13 14 1 7 1 7 1 7 15 16 17 15 16 17 15 16 17 2 9 2 9 18 19 20 18 19 20 -179.3004 0.2105 0.3862 -174.3845 1.06 -178.8925 -0.8533 173.5029 -173.0221 12.9794 -34.8031 151.1984 177.6395 -60.1922 55.422 55.8193 177.9876 -66.3982 -58.7916 63.3767 178.9909 87.1586 -92.2393 -151.0615 29.5406 -35.7291 144.873 -60.3673 60.0411 179.782 177.5833 -62.0082 57.7326 61.5828 -178.0088 -58.268 -0.7481 179.1993 178.6959 -1.3567 -19.7168 99.0513 -140.4219 160.3367 -80.8953 39.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 3916 NPrTT= 19160 LenC2= 3699 LenP2D= 12565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00116 0.00243 0.00338 0.00428 0.01023 0.01506 0.01609 0.01856 0.02411 0.03541 0.03626 0.03970 0.04841 0.05518 0.05522 0.05554 0.07254 0.07533 0.08254 0.09808 0.12147 0.13074 0.15705 0.15977 0.16002 0.16015 0.16047 0.16094 0.16141 0.16388 0.21961 0.22119 0.22429 0.24894 0.25041 0.25429 0.25909 0.26450 0.28220 0.28728 0.30181 0.32329 0.32499 0.32834 0.32865 0.33415 0.33678 0.33914 0.34110 0.34132 0.34390 0.34626 0.37196 0.42118 0.45122 0.46542 0.50556 0.54368 0.59246 RFO step: Lambda=-7.05302811D-08. 1 2 3 0.00177696 0.00000175 0.00000000 0.00000162 0.00000056 0.00000056 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 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 3.47849 3.48647 2.67354 2.49596 2.60528 1.92235 1.91746 2.93878 2.84439 2.09236 2.09726 2.91613 2.09336 2.09192 2.62135 2.85043 2.09118 2.09129 2.08852 2.08868 2.08880 2.08224 1.51539 1.95836 2.05779 2.13007 2.09526 1.99709 1.89921 1.89316 1.89123 1.92687 1.85051 1.95769 1.90375 1.90139 1.91691 1.92479 1.85641 2.07839 1.91525 2.28953 2.03333 2.04175 2.20810 1.94038 1.93845 1.94234 1.87874 1.88029 1.88085 1.92351 1.92461 1.95700 1.86971 1.89289 1.89362 2.00245 2.09903 2.18170 -3.13645 -0.00074 0.00124 3.13819 0.00078 -3.14097 -0.00138 -3.13808 -3.14098 -0.00453 0.01307 -3.13366 3.14144 -1.01412 1.00546 1.02353 -3.13202 -1.11244 -0.98217 1.14546 -3.11815 1.14439 -1.98985 -3.01650 0.13244 -0.99701 2.15193 -1.05065 1.04090 3.13643 3.11243 -1.07920 1.01633 1.07198 -3.11965 -1.02413 0.00018 -3.14124 3.13495 -0.00648 -1.02478 1.03585 -3.13521 2.11664 -2.10591 0.00622 0.00006 0.00004 -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00013 -0.00009 0.00003 -0.00008 -0.00004 -0.00009 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00003 0.00008 -0.00027 0.00002 0.00024 -0.00009 0.00011 -0.00002 -0.00008 0.00001 0.00009 -0.00001 -0.00007 0.00002 0.00005 -0.00004 0.00004 0.00022 -0.00006 -0.00016 0.00006 -0.00008 0.00002 -0.00004 -0.00004 0.00000 0.00002 0.00004 0.00002 -0.00008 -0.00007 0.00010 0.00008 -0.00005 0.00002 -0.00011 0.00017 -0.00006 -0.00015 -0.00018 0.00016 0.00011 -0.00006 -0.00009 -0.00009 -0.00004 0.00210 0.00204 0.00182 0.00177 0.00023 0.00024 0.00027 0.00031 0.00032 0.00034 0.00016 0.00016 0.00019 0.00153 0.00157 0.00156 0.00160 0.00163 0.00167 0.00001 -0.00002 -0.00001 0.00007 0.00004 0.00005 0.00001 -0.00002 -0.00001 0.00018 0.00021 0.00015 0.00017 -0.00016 -0.00015 -0.00010 -0.00019 -0.00018 -0.00013 0.00019 0.00013 -0.00009 -0.00006 -0.00002 0.00000 0.00001 -0.00002 -0.00013 0.00004 0.00001 -0.00004 0.00000 0.00001 -0.00007 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00003 0.00015 -0.00008 -0.00006 -0.00006 0.00000 0.00005 0.00008 0.00003 -0.00010 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00017 -0.00001 0.00018 0.00005 0.00003 -0.00008 0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00006 -0.00004 -0.00008 0.00001 -0.00002 0.00008 0.00001 -0.00016 0.00015 0.00007 -0.00016 -0.00002 -0.00027 -0.00035 -0.00011 0.00020 0.00047 0.00085 0.00057 -0.00047 -0.00075 0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00007 0.00006 0.00006 0.00002 0.00091 0.00120 0.00092 0.00121 0.00086 0.00115 0.00022 0.00026 0.00026 0.00022 0.00026 0.00025 0.00027 0.00031 0.00030 0.00032 0.00005 0.00005 -0.00022 -0.00048 -0.00046 -0.00043 -0.00021 -0.00019 -0.00017 0.00027 0.00027 -0.00018 -0.00003 -0.00011 -0.00004 -0.00008 -0.00001 -0.00013 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00010 0.00009 -0.00004 -0.00004 -0.00003 0.00001 -0.00006 -0.00001 -0.00005 0.00010 -0.00011 -0.00005 0.00018 -0.00015 0.00011 0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00007 0.00005 0.00004 -0.00002 0.00000 0.00005 -0.00007 0.00002 0.00011 -0.00004 -0.00006 -0.00002 0.00000 -0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00011 0.00002 0.00009 -0.00008 0.00011 -0.00010 0.00001 0.00009 -0.00008 -0.00034 0.00014 -0.00016 -0.00041 -0.00019 0.00011 0.00042 0.00294 0.00261 0.00135 0.00102 0.00025 0.00026 0.00025 0.00028 0.00028 0.00027 0.00022 0.00022 0.00022 0.00244 0.00277 0.00248 0.00281 0.00249 0.00281 0.00023 0.00025 0.00024 0.00029 0.00031 0.00030 0.00027 0.00029 0.00029 0.00050 0.00026 0.00020 -0.00004 -0.00063 -0.00061 -0.00053 -0.00039 -0.00037 -0.00029 3.47876 3.48673 2.67336 2.49593 2.60517 1.92231 1.91738 2.93876 2.84425 2.09238 2.09723 2.91613 2.09335 2.09191 2.62125 2.85051 2.09114 2.09124 2.08849 2.08869 2.08874 2.08223 1.51535 1.95846 2.05768 2.13002 2.09544 1.99694 1.89932 1.89319 1.89123 1.92691 1.85050 1.95769 1.90368 1.90143 1.91694 1.92477 1.85641 2.07844 1.91518 2.28955 2.03344 2.04171 2.20804 1.94036 1.93845 1.94230 1.87877 1.88031 1.88087 1.92348 1.92450 1.95703 1.86980 1.89281 1.89373 2.00235 2.09904 2.18179 -3.13653 -0.00108 0.00138 3.13803 0.00037 -3.14116 -0.00127 -3.13766 -3.13804 -0.00192 0.01442 -3.13264 -3.14149 -1.01386 1.00571 1.02381 -3.13174 -1.11217 -0.98195 1.14568 -3.11793 1.14683 -1.98708 -3.01402 0.13525 -0.99453 2.15474 -1.05042 1.04115 3.13667 3.11272 -1.07889 1.01663 1.07226 -3.11936 -1.02384 0.00068 -3.14098 3.13515 -0.00652 -1.02541 1.03524 -3.13574 2.11625 -2.10628 0.00593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.006144 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571968e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 6 10 7 10 10 21 22 5 6 11 12 8 13 14 7 9 15 16 17 18 19 20 1.8407 1.845 1.4148 1.3208 1.3787 1.0173 1.0147 1.5551 1.5052 1.1072 1.1098 1.5431 1.1078 1.107 1.3872 1.5084 1.1066 1.1067 1.1052 1.1053 1.1053 1.1019 -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 = 0.0|-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 = -0.0001|-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 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 6 7 10 10 21 5 5 5 6 6 11 4 4 4 8 8 13 1 1 4 2 2 6 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 21 22 22 6 11 12 11 12 12 8 13 14 13 14 14 4 7 7 6 9 9 15 16 17 16 17 17 18 19 20 19 20 20 2 3 3 86.8256 112.2057 117.9026 122.0443 120.0493 114.4251 108.8168 108.47 108.3593 110.4015 106.0265 112.1673 109.0767 108.9415 109.8307 110.2824 106.3645 119.0831 109.7355 131.1803 116.5014 116.9837 126.515 111.1754 111.0651 111.2876 107.644 107.7325 107.765 110.209 110.2718 112.128 107.1264 108.4544 108.4967 114.7317 120.2656 125.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 10 6 6 10 10 7 7 21 21 22 22 6 6 6 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 1 1 4 4 2 2 2 6 6 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 6 6 10 10 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 4 7 2 3 6 9 1 3 1 2 1 2 8 13 14 8 13 14 8 13 14 1 7 1 7 1 7 15 16 17 15 16 17 15 16 17 2 9 2 9 18 19 20 18 19 -179.7054 -0.0422 0.0709 179.8052 0.0445 -179.9642 -0.0789 -179.7987 -179.965 -0.2597 0.749 -179.5457 -180.0089 -58.1045 57.6088 58.644 -179.4517 -63.7383 -56.2743 65.63 -178.6567 65.5688 -114.0101 -172.8328 7.5884 -57.1247 123.2965 -60.1977 59.6393 179.7042 178.3294 -61.8336 58.2313 61.42 -178.743 -58.6781 0.0103 -179.98 179.6193 -0.3711 -58.7155 59.35 -179.634 121.2748 -120.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1533 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.613303 0.000000 2.759804 2.424184 0.000000 2.799736 3.800633 5.265852 0.000000 3.558224 4.588378 5.996074 1.539941 0.000000 1.754907 2.363238 3.852764 1.477438 2.496325 0.000000 2.569158 1.419994 3.612980 2.583731 3.441851 1.370270 0.000000 4.904701 6.035006 7.463856 2.534859 1.525670 3.845853 4.793910 0.000000 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74103 1.22737 0.97744 1.00743 1.08259 0.84283 1.79185 1.79929 1.80648 0.21109 0.20998 0.20953 0.62513 0.72031 0.80392 0.32762 0.52992 0.84264 1.15973 0.83040 0.88192 0.72705 0.99847 1.00625 0.92835 0.15083 0.07549 0.30841 1.15915 0.83124 0.83000 0.73483 0.95536 0.98682 1.19186 0.18007 0.14922 0.51762 1.17423 0.81418 0.72167 0.66659 0.86195 0.93427 0.89164 0.06960 0.22035 0.12247 1.17431 0.81427 0.72795 0.59267 0.86064 0.92220 0.87204 0.03801 0.21227 0.12591 1.17430 0.81395 0.74007 0.58847 0.91175 0.83716 0.87856 -0.00232 -0.00395 0.30412 1.17438 0.81404 0.76307 0.29555 0.82680 0.92316 0.82784 0.04546 -0.14985 0.18851 1.17422 0.81436 0.72689 0.67219 0.87731 0.92266 0.92140 0.13439 0.23108 0.22580 1.17415 0.81431 0.72564 0.70164 0.93645 0.88310 0.93158 0.22557 0.17222 0.22918 1.17442 0.81422 0.77576 0.41235 0.84999 0.87309 0.83614 0.08124 0.16322 0.24308 0.50896 0.27599 0.51063 0.27232 0.51370 0.27359 0.51378 0.27588 0.51507 0.27013 0.51468 0.27006 0.51479 0.25972 0.50683 0.24061 0.51019 0.25200 0.51239 0.26657 0.49310 0.18899 0.50037 0.19423 -0.2763 1.0615 -0.9560 1.4550 -58.6884 -65.7124 -70.0015 6.9497 -5.4740 -2.5571 6.1124 -0.9116 -5.2008 6.9497 -5.4740 -2.5571 56.3017 -28.5712 -10.0131 8.3584 14.4853 -24.4801 -1.3171 -10.6682 -5.9708 -8.6244 -1782.9067 -666.3192 -164.3088 52.1322 -102.4134 3.8537 -15.2503 -17.3659 -10.7079 -415.7228 -358.7503 -139.2223 -31.5382 -22.1386 -10.8093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680933 0.000000 2.805088 2.394624 0.000000 2.889186 3.848666 5.334212 0.000000 3.459510 4.782204 6.001466 1.555133 0.000000 1.840737 2.382692 3.887931 1.505184 2.572905 0.000000 2.652728 1.414776 3.598935 2.634253 3.697464 1.387156 0.000000 4.862422 6.221538 7.500678 2.571127 1.543149 3.931149 5.026921 0.000000 4.137493 2.492663 4.878112 3.276723 4.332889 2.586399 1.508380 5.413592 0.000000 1.844958 1.320807 1.378656 4.008975 4.777884 2.532997 2.271248 6.266234 3.652541 0.000000 3.821237 4.153772 5.993938 1.107230 2.180634 2.131057 2.770759 2.793665 2.859739 4.622083 0.000000 3.101527 4.446553 5.683624 1.109823 2.178008 2.159153 3.351826 2.770368 4.056243 4.436180 1.770926 0.000000 3.045629 4.895311 5.663501 2.184410 1.107759 2.812034 4.059827 2.183635 4.987741 4.591000 3.092141 2.538119 0.000000 3.797237 4.653999 6.001846 2.182086 1.106994 2.805850 3.612666 2.188851 4.085411 4.796101 2.526614 3.089211 1.773011 0.000000 5.498980 6.450951 8.015561 2.839162 2.199902 4.247975 5.137799 1.106603 5.209991 6.708984 2.608757 3.131474 3.110729 2.555576 0.000000 4.997346 6.618861 7.754335 2.833077 2.198552 4.243175 5.454558 1.106662 5.940370 6.553520 3.156033 2.575871 2.550212 3.113323 1.786519 0.000000 5.504120 6.964536 8.101448 3.536598 2.200256 4.762337 5.845793 1.105199 6.258628 6.936346 3.810343 3.789376 2.529760 2.539114 1.786345 1.786763 0.000000 4.700610 2.778293 5.094316 4.033259 4.810778 3.300593 2.156086 5.925253 1.105284 3.996445 3.638339 4.942394 5.449217 4.315945 5.698545 6.596979 6.643329 0.000000 4.700655 2.783762 5.100720 4.030851 5.264369 3.298145 2.156929 6.283191 1.105346 4.000015 3.569522 4.615702 5.897021 5.128772 6.036563 6.696546 7.195822 1.778479 0.000000 4.532340 3.433097 5.756025 2.888607 3.898809 2.750453 2.177484 4.730346 1.101872 4.447680 2.153217 3.665422 4.739576 3.699337 4.359094 5.269042 5.606899 1.790758 1.791284 0.000000 3.737163 2.618727 1.017263 6.058907 6.783304 4.566452 3.994098 8.295103 5.062720 2.061099 6.600303 6.470728 6.532921 6.688687 8.731484 8.602320 8.910715 5.145794 5.153738 6.047100 0.000000 2.939884 3.305292 1.014674 5.733274 6.275373 4.391936 4.369166 7.740961 5.741633 2.101114 6.519715 5.968464 5.768838 6.364348 8.370283 7.914787 8.278213 6.004229 6.007380 6.546616 1.760146 0.000000 1.9037396 0.6815826 0.5245901 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= 129 129 129 129 129 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 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= 3916 NPrTT= 19160 LenC2= 3684 LenP2D= 12449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.65D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -780.604172821495 -780.525302999467 0.078869822028 -780.776372874951 -0.251069875484 -780.773119919762 0.003252955189 -780.898361334378 -0.125241414617 -780.900605386438 -0.002244052060 -780.900964548718 -0.000359162280 -780.901235408009 -0.000270859291 -780.901242085572 -0.000006677563 -780.901367481924 -0.000125396352 -780.901367409257 0.000000072667 -780.901367587682 -0.000000178425 -780.901367675546 -0.000000087863 -780.901367700861 -0.000000025315 -780.901367701120 -0.000000000259 -780.901367701160 -0.000000000040 -780.901367701174 -0.000000000014 -780.901367701 17 7.783492509143e+02 -3.055284662420e+03 8.865819128248e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08693863e-01 4.17635501e-01 -3.76123112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003742664 0.041569836 0.005071878 0.003433961 -0.001129795 0.000722599 0.001591330 -0.002307918 -0.008582719 -0.010909704 -0.003124769 0.007030237 -0.002088899 0.001459004 -0.004474019 -0.002334677 -0.010219333 0.004985800 0.020460310 -0.004248480 -0.007594354 -0.005187061 0.001407240 -0.003627348 -0.004674183 -0.013461674 -0.000311628 0.001119182 -0.013081972 0.000992104 0.000966427 0.001525550 -0.003189082 -0.000375040 -0.000370228 -0.002331191 0.000882670 0.000085530 0.001184040 0.000610185 -0.000751186 0.001083186 -0.001313381 -0.006229887 0.002836584 -0.000531914 0.004985405 0.004638446 -0.003831779 0.001138569 -0.004937265 0.001154517 0.003101788 -0.000260677 -0.001454525 -0.002897773 0.003372828 -0.004198241 -0.000984452 -0.000396046 0.002495399 -0.006956842 0.002216566 0.000442761 0.010491385 0.001570060 0.041569836 0.007280369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.910837417795 -780.910930364578 -0.000092946783 -780.910930191938 0.000000172640 -780.911009284495 -0.000079092557 -780.911008951582 0.000000332914 -780.911009394471 -0.000000442889 -780.911009452873 -0.000000058402 -780.911009456511 -0.000000003638 -780.911009456755 -0.000000000245 -780.911009456825 -0.000000000070 -780.911009456841 -0.000000000016 -780.911009457 11 7.778950439755e+02 -3.036035235433e+03 8.773135009585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -88.100520 -14.023114 -13.979708 -9.988882 -9.927483 -9.919795 -9.903245 -9.891462 -9.886224 -9.881601 -7.702089 -5.724100 -5.720058 -5.712886 -0.887980 -0.823601 -0.733314 -0.694507 -0.683065 -0.627717 -0.590900 -0.541652 -0.517410 -0.508649 -0.461446 -0.437393 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74106 1.22733 0.97810 1.00735 1.08299 0.85744 1.79073 1.79710 1.80759 0.21168 0.21074 0.20968 0.60438 0.68630 0.81315 0.37047 0.54558 0.88968 1.15969 0.83045 0.87911 0.71892 1.01296 0.99595 0.93864 0.15588 0.05214 0.30831 1.15902 0.83143 0.81627 0.71542 0.95862 0.98703 1.21544 0.18926 0.17189 0.53099 1.17427 0.81419 0.72263 0.66520 0.84987 0.92768 0.89422 0.08205 0.20187 0.13207 1.17433 0.81429 0.72697 0.60294 0.85362 0.91466 0.87664 0.04265 0.19180 0.14290 1.17444 0.81396 0.73899 0.60669 0.89586 0.79380 0.86825 0.01860 -0.02123 0.31265 1.17442 0.81407 0.76291 0.33231 0.82634 0.91476 0.81736 0.04807 -0.15697 0.20392 1.17426 0.81438 0.72540 0.68289 0.86929 0.91641 0.91540 0.13771 0.22900 0.22401 1.17419 0.81430 0.72576 0.70893 0.93024 0.87034 0.93209 0.21099 0.16732 0.22820 1.17450 0.81421 0.77515 0.41345 0.84058 0.86864 0.81913 0.09191 0.14985 0.22903 0.51156 0.28353 0.51038 0.27763 0.51371 0.27996 0.51319 0.27227 0.51098 0.27884 0.51055 0.27907 0.51101 0.26680 0.50731 0.25248 0.50717 0.25292 0.51216 0.27378 0.48698 0.18190 0.49157 0.18391 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 N N C C C C C C C H H H H H H H H H H H H 0.168688 -0.052047 -0.575376 -0.464040 -0.340796 -0.202017 0.262808 -0.688751 -0.762353 -0.176447 0.204908 0.211989 0.206329 0.214537 0.210185 0.210376 0.222189 0.240219 0.239916 0.214053 0.331113 0.324518 0.00000 1.57354543e-01 4.13844478e-01 -8.87798932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4000 1.0519 -0.2257 1.1478 -55.6348 -64.9701 -70.9895 8.0206 -2.3937 -1.1478 8.2300 -1.1053 -7.1247 8.0206 -2.3937 -1.1478 73.3621 -27.0203 1.1396 12.8551 20.1854 -9.5035 -0.7622 -11.6251 -0.3816 -3.5969 -1766.5452 -716.8196 -157.6444 112.5024 -57.8724 49.4189 27.3223 -12.4563 36.9180 -419.5453 -372.3623 -149.0193 -2.9912 -12.2808 -5.2241 0 -780.9110095 4.551E-9 3.614E-5 6.1188302,-0.821754,-5.2970763,5.9631082,-1.7796888,-0.8533765 C01 [X(C7H12N2S1)] 0.1573545 0.4138445 -0.0887799 @ -0.000008968 0.000080901 -0.000018182 -0.000078619 0.000017525 0.000041076 -0.000009071 0.000014959 0.000045821 0.000056190 0.000035834 -0.000016077 0.000009857 -0.000014182 0.000007997 -0.000079410 -0.000144122 0.000011534 0.000042244 0.000104403 -0.000023067 -0.000005497 -0.000000745 0.000011428 -0.000003689 -0.000031886 0.000017983 0.000114771 -0.000052041 -0.000028836 -0.000004010 -0.000008334 0.000014273 -0.000004384 -0.000002582 0.000002114 0.000001407 -0.000001656 0.000000496 -0.000003042 0.000005236 -0.000003694 0.000006813 0.000015628 -0.000002191 0.000001617 -0.000007918 -0.000016706 0.000008122 -0.000007178 0.000009015 -0.000006485 -0.000001980 -0.000000275 -0.000001952 0.000019299 -0.000011011 0.000003196 0.000000601 -0.000010417 -0.000022473 0.000007826 -0.000036503 -0.000016617 -0.000029588 0.000005221 144.1533 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000208188 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20808.inp" -scrdir="/scratch/" chk=000208188-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000051 0.045364 0.014694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.146164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.9156798111 132 300 132 42 42 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 0 144.1533 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680933 0.000000 2.805089 2.394624 0.000000 2.889186 3.848667 5.334212 0.000000 3.459510 4.782204 6.001466 1.555133 0.000000 1.840736 2.382692 3.887930 1.505185 2.572905 0.000000 2.652727 1.414776 3.598935 2.634253 3.697465 1.387156 0.000000 4.862422 6.221539 7.500679 2.571127 1.543149 3.931150 5.026921 0.000000 4.137493 2.492662 4.878111 3.276723 4.332890 2.586399 1.508380 5.413592 0.000000 1.844959 1.320807 1.378655 4.008976 4.777885 2.532997 2.271248 6.266235 3.652541 0.000000 3.821237 4.153772 5.993938 1.107230 2.180634 2.131058 2.770760 2.793665 2.859740 4.622084 0.000000 3.101526 4.446553 5.683624 1.109823 2.178008 2.159153 3.351826 2.770369 4.056243 4.436180 1.770926 0.000000 3.045629 4.895311 5.663502 2.184410 1.107759 2.812034 4.059826 2.183635 4.987741 4.591000 3.092141 2.538118 0.000000 3.797237 4.654000 6.001847 2.182086 1.106995 2.805850 3.612666 2.188851 4.085411 4.796101 2.526614 3.089211 1.773012 0.000000 5.498980 6.450952 8.015561 2.839162 2.199903 4.247975 5.137799 1.106604 5.209992 6.708985 2.608757 3.131475 3.110729 2.555577 0.000000 4.997345 6.618860 7.754334 2.833077 2.198551 4.243174 5.454557 1.106661 5.940370 6.553520 3.156032 2.575871 2.550211 3.113323 1.786519 0.000000 5.504119 6.964536 8.101448 3.536598 2.200256 4.762337 5.845793 1.105198 6.258628 6.936346 3.810343 3.789376 2.529759 2.539114 1.786346 1.786762 0.000000 4.700609 2.778293 5.094316 4.033259 4.810778 3.300592 2.156086 5.925253 1.105283 3.996445 3.638339 4.942394 5.449216 4.315945 5.698544 6.596978 6.643328 0.000000 4.700655 2.783762 5.100720 4.030850 5.264369 3.298145 2.156929 6.283191 1.105346 4.000015 3.569522 4.615701 5.897020 5.128772 6.036562 6.696545 7.195821 1.778479 0.000000 4.532339 3.433097 5.756024 2.888606 3.898809 2.750453 2.177484 4.730346 1.101872 4.447680 2.153218 3.665422 4.739575 3.699336 4.359094 5.269041 5.606898 1.790757 1.791284 0.000000 3.737163 2.618727 1.017263 6.058907 6.783304 4.566452 3.994098 8.295103 5.062719 2.061099 6.600304 6.470727 6.532921 6.688687 8.731484 8.602320 8.910715 5.145794 5.153738 6.047099 0.000000 2.939885 3.305293 1.014675 5.733275 6.275374 4.391936 4.369167 7.740962 5.741634 2.101114 6.519716 5.968464 5.768839 6.364349 8.370283 7.914787 8.278213 6.004230 6.007380 6.546616 1.760147 0.000000 C7H12N2S 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 0 144.1533 AuxInfo=1/0/N:8,9,5,4,7,6,10,3,2,1/CRV:5.3,6.3,7.3,9.2/rA:22SN2NCCC3C3CCC3HHHHHHHHHHHH/rB:;;;s4;s1s4;s2s6;s5;s7;s1s2s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9037399 0.6815825 0.5245901 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= 3916 NPrTT= 19160 LenC2= 3684 LenP2D= 12449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.65D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -780.627798314556 -780.496145714286 0.131652600270 -780.778671895683 -0.282526181397 -780.734996500567 0.043675395117 -780.886152791509 -0.151156290942 -780.909554090611 -0.023401299102 -780.910237096628 -0.000683006017 -780.910938803176 -0.000701706548 -780.910961123691 -0.000022320515 -780.910962167397 -0.000001043706 -780.911007537471 -0.000045370074 -780.911007680803 -0.000000143332 -780.911007660788 0.000000020016 -780.911007687626 -0.000000026838 -780.911007689492 -0.000000001867 -780.911007689600 -0.000000000108 -780.911007689611 -0.000000000011 -780.911007689615 -0.000000000004 -780.911007690 18 7.778950465421e+02 -3.036035246857e+03 8.773135128137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 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= 5.48D-15 1.45D-09 XBig12= 2.43D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.48D-15 1.45D-09 XBig12= 9.41D+01 3.06D+00. 66 vectors produced by pass 2 Test12= 5.48D-15 1.45D-09 XBig12= 3.75D-01 8.20D-02. 66 vectors produced by pass 3 Test12= 5.48D-15 1.45D-09 XBig12= 1.68D-04 1.45D-03. 34 vectors produced by pass 4 Test12= 5.48D-15 1.45D-09 XBig12= 2.09D-08 1.68D-05. 5 vectors produced by pass 5 Test12= 5.48D-15 1.45D-09 XBig12= 1.55D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 5.48D-15 1.45D-09 XBig12= 3.68D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.595 -2.574 113.154 7.693 2.538 64.312 241.045 5.294 229.408 24.497 12.541 103.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.900S 2017-11-10T12:05:27.000+01:00 -88.10052 -14.02311 -13.97971 -9.98888 -9.92748 -9.91979 -9.90325 -9.89147 -9.88622 -9.88160 -7.70209 -5.72410 -5.72006 -5.71288 -0.88798 -0.82360 -0.73331 -0.69451 -0.68306 -0.62772 -0.59090 -0.54165 -0.51741 -0.50865 -0.46145 -0.43739 -0.40502 -0.38366 -0.37925 -0.36669 -0.35423 -0.34483 -0.34235 -0.33085 -0.30748 -0.30379 -0.29516 -0.28118 -0.25626 -0.22525 -0.21334 -0.16690 -0.02341 -0.01434 0.03503 0.03794 0.07683 0.09347 0.09546 0.11875 0.12580 0.13066 0.14403 0.16108 0.16312 0.17464 0.17656 0.18473 0.19117 0.20569 0.21071 0.22797 0.24289 0.25797 0.25928 0.26758 0.27376 0.27815 0.30029 0.30367 0.32367 0.33552 0.34474 0.35659 0.36250 0.39215 0.40132 0.40773 0.41855 0.43206 0.44476 0.46552 0.48679 0.49083 0.50224 0.53624 0.53793 0.57156 0.57854 0.59724 0.61066 0.64890 0.66929 0.72170 0.74614 0.79410 0.83191 0.86094 0.88186 0.90685 0.91685 0.95765 0.98579 1.00101 1.03225 1.06184 1.07591 1.08054 1.09722 1.11812 1.14955 1.16073 1.22835 1.24175 1.29761 1.34419 1.41367 1.48565 5.11373 5.13413 5.23713 7.44838 22.38940 22.44730 22.55069 22.63139 22.64389 22.66843 22.73855 31.45590 31.54974 191.70787 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 N N C C C C C C C H H H H H H H H H H H H 0.168712 -0.052014 -0.575392 -0.464146 -0.340807 -0.202020 0.262751 -0.688744 -0.762312 -0.176403 0.204937 0.212022 0.206348 0.214546 0.210189 0.210385 0.222185 0.240202 0.239904 0.214031 0.331113 0.324514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C 0.168712 -0.052014 0.080235 -0.047188 0.080087 -0.202020 0.262751 -0.045985 -0.068175 -0.176403 0.00000 1.55075423e-01 -4.21968521e-01 4.33730902e-02 1.40594977e+02 -2.57369826e+00 1.13153781e+02 7.69309319e+00 2.53825895e+00 6.43121729e+01 -10.7441 -7.2696 -3.2916 -0.0017 -0.0012 0.0010 36.0824 72.0837 78.4395 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 35.8108 72.0475 78.4379 118.0573 183.2346 199.1604 227.1579 260.4915 268.4292 281.3003 308.9076 364.0238 404.2481 426.1746 515.9529 559.7968 579.0636 586.7046 617.4573 659.1396 735.6968 836.1576 884.5636 901.6328 968.1009 1041.3988 1048.3563 1075.4270 1094.5389 1114.7679 1175.4205 1230.4817 1265.8073 1276.4345 1290.4982 1307.5179 1337.7106 1389.7300 1398.5565 1453.6697 1458.3082 1471.0653 1473.2848 1477.9996 1485.3130 1570.6609 1586.3229 1627.4952 2962.9813 2972.4411 2985.2012 2986.5455 3018.5256 3042.3478 3065.0751 3071.1906 3074.2190 3103.3961 3561.5415 3714.6487 2.5948 2.0483 3.7128 1.0532 3.7438 4.6636 1.1161 2.7614 1.4062 1.9713 2.8814 2.5504 1.6176 3.1077 6.2757 4.6613 4.5234 6.8757 5.9162 3.9140 1.1649 1.6891 1.9540 1.9283 1.7999 1.4806 2.8809 1.9362 2.0785 1.7151 3.2223 1.3549 2.6715 1.3788 1.1792 5.7055 1.5035 1.2135 1.2737 1.0850 1.0468 1.0781 1.0754 1.0432 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