Gaussian 09 GINC-KIMIK2064 CBGUSER 000258542 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 161.15570319999995 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15383.inp" -scrdir="/scratch/" chk=000258542.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 6 21 11 4 5 14 6 12 13 7 8 15 16 9 17 10 18 11 19 11 20 1.8238 1.3497 1.337 1.4914 1.4208 1.0261 1.5246 1.1158 1.1185 1.4115 1.4175 1.1066 1.1077 1.3954 1.0868 1.3912 1.0883 1.3961 1.0896 1.3997 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 4 4 5 3 3 3 6 6 12 3 3 7 1 1 1 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 14 14 6 12 13 12 13 13 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 99.471 117.9779 112.5372 113.9928 110.1376 112.2297 107.7769 111.1325 109.0072 106.3853 121.9816 118.0363 119.7805 107.2184 109.8436 110.9823 110.6209 111.2004 107.0036 120.1876 120.6804 119.1262 120.3206 120.1087 119.5678 118.5463 120.3775 121.0762 118.3855 120.602 121.0123 118.6766 118.5463 122.777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 5 5 14 14 14 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 15 16 6 12 13 6 12 13 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 2 10 2 10 2 9 2 9 163.7243 -76.0227 42.1006 175.7293 51.3479 -65.464 39.762 -84.6194 158.5687 27.3854 -157.7894 162.7411 -22.4337 -74.4076 165.8355 47.079 50.6038 -69.1531 172.0905 167.5413 47.7844 -70.972 174.2924 -4.8193 -0.4448 -179.5566 -174.3267 5.0532 0.6164 179.9964 0.1582 -179.7894 179.2837 -0.664 -0.4907 179.6572 -179.874 0.274 179.8609 -0.0381 -0.1919 179.9092 -179.6937 0.2053 0.1577 -179.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3745 LenP2D= 12831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.02D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00415 0.00446 0.00642 0.01303 0.01844 0.01933 0.02020 0.02065 0.02103 0.02120 0.02134 0.02146 0.02160 0.04511 0.05362 0.05531 0.05649 0.09225 0.11082 0.12878 0.13594 0.14984 0.15981 0.16001 0.16038 0.16082 0.16401 0.21031 0.22003 0.22240 0.22561 0.23050 0.23657 0.24996 0.25064 0.25587 0.27870 0.31483 0.31960 0.32557 0.32859 0.32936 0.34565 0.34857 0.34999 0.35278 0.36455 0.40139 0.41161 0.41928 0.43361 0.44420 0.46148 0.46419 0.48738 0.51120 RFO step: Lambda=-1.05232232D-07. 1 2 3 0.00171242 0.00000188 0.00000000 0.00000178 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.61331 2.61675 2.67516 2.76174 2.64531 1.93355 2.89932 2.10588 2.09727 2.69693 2.70008 2.08023 2.08273 2.66890 2.06706 2.65952 2.07226 2.65067 2.06789 2.65879 2.06761 1.68037 2.15080 2.01870 2.05900 1.93889 1.95571 1.91439 1.91817 1.87151 1.86168 2.12933 2.08664 2.06710 1.91129 1.89174 1.88716 1.92421 1.92661 1.92208 2.10589 2.10409 2.07318 2.11297 2.08507 2.08514 2.07807 2.11190 2.09319 2.07267 2.11506 2.09545 2.07879 2.07477 2.12961 2.83580 -1.34753 0.73580 -3.02184 1.10829 -0.95589 0.47687 -1.67619 2.54283 0.11304 -3.04507 2.88983 -0.26828 -1.07048 3.13277 1.00529 1.10395 -0.97599 -3.10347 3.12104 1.04111 -1.08638 3.11479 -0.03372 -0.01046 3.12422 -3.12060 0.01602 0.00506 -3.14150 0.00775 -3.14139 -3.12706 0.00700 0.00295 -3.14092 -3.13368 0.00565 3.13813 0.00058 0.00400 -3.13355 3.13973 -0.00590 0.00038 3.13794 0.00003 -0.00001 0.00019 0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00006 0.00046 0.00011 0.00009 0.00007 0.00009 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 -0.00018 -0.00036 -0.00017 -0.00015 -0.00001 0.00005 -0.00007 0.00007 -0.00013 0.00009 -0.00006 0.00005 0.00001 -0.00009 -0.00017 -0.00002 0.00001 -0.00001 0.00027 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00010 0.00006 0.00004 -0.00009 0.00005 0.00004 -0.00007 -0.00007 0.00015 -0.00062 -0.00076 -0.00055 -0.00206 -0.00218 -0.00227 0.00001 -0.00011 -0.00020 0.00105 0.00109 -0.00108 -0.00104 -0.00038 -0.00013 -0.00047 -0.00027 -0.00002 -0.00036 -0.00020 0.00005 -0.00029 0.00010 0.00022 0.00006 0.00018 -0.00010 -0.00007 -0.00006 -0.00003 -0.00002 -0.00001 -0.00013 -0.00012 0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 0.00009 0.00003 0.00003 -0.00009 -0.00014 -0.00003 0.00007 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00011 0.00001 0.00028 0.00004 -0.00004 -0.00015 0.00016 -0.00004 0.00003 0.00005 0.00003 -0.00005 0.00001 -0.00009 0.00012 -0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00005 0.00001 0.00004 -0.00006 -0.00005 0.00010 0.00033 0.00030 0.00033 -0.00092 -0.00072 -0.00080 -0.00195 -0.00176 -0.00184 0.00014 -0.00018 0.00124 0.00093 0.00090 0.00083 0.00086 0.00064 0.00057 0.00060 0.00070 0.00063 0.00066 -0.00021 -0.00001 0.00010 0.00030 0.00025 0.00018 -0.00005 -0.00012 -0.00006 0.00002 -0.00025 -0.00017 -0.00005 -0.00005 0.00002 0.00002 -0.00002 -0.00005 -0.00010 -0.00012 0.00007 0.00010 0.00008 0.00010 0.00022 0.00003 0.00054 0.00014 0.00013 -0.00001 -0.00004 -0.00006 0.00007 0.00005 -0.00006 -0.00003 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00007 -0.00003 -0.00010 -0.00003 -0.00006 -0.00034 0.00012 -0.00010 -0.00006 -0.00010 0.00009 0.00003 -0.00009 0.00014 -0.00003 0.00000 0.00003 -0.00018 -0.00005 -0.00003 -0.00003 0.00004 0.00024 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00016 0.00009 0.00007 -0.00014 0.00006 0.00009 -0.00013 -0.00012 0.00025 -0.00029 -0.00046 -0.00022 -0.00298 -0.00291 -0.00308 -0.00194 -0.00187 -0.00203 0.00119 0.00091 0.00016 -0.00011 0.00052 0.00070 0.00039 0.00037 0.00056 0.00025 0.00050 0.00068 0.00037 -0.00010 0.00021 0.00017 0.00048 0.00015 0.00011 -0.00011 -0.00015 -0.00008 0.00001 -0.00038 -0.00030 -0.00003 0.00001 0.00001 0.00005 -0.00004 -0.00007 -0.00013 -0.00016 0.00010 0.00013 0.00005 0.00008 3.61353 2.61678 2.67570 2.76189 2.64544 1.93353 2.89927 2.10582 2.09734 2.69698 2.70002 2.08020 2.08271 2.66890 2.06703 2.65956 2.07225 2.65061 2.06786 2.65868 2.06758 1.68030 2.15046 2.01882 2.05890 1.93884 1.95561 1.91448 1.91820 1.87142 1.86182 2.12930 2.08664 2.06713 1.91111 1.89169 1.88713 1.92418 1.92665 1.92232 2.10591 2.10409 2.07317 2.11298 2.08510 2.08510 2.07791 2.11200 2.09326 2.07253 2.11512 2.09553 2.07866 2.07465 2.12986 2.83551 -1.34799 0.73558 -3.02482 1.10538 -0.95896 0.47493 -1.67806 2.54079 0.11423 -3.04415 2.88999 -0.26839 -1.06997 3.13347 1.00568 1.10431 -0.97543 -3.10322 3.12153 1.04179 -1.08600 3.11469 -0.03351 -0.01030 3.12469 -3.12045 0.01613 0.00495 3.14153 0.00767 -3.14138 -3.12744 0.00670 0.00291 -3.14090 -3.13367 0.00570 3.13809 0.00051 0.00387 -3.13371 3.13983 -0.00577 0.00044 3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000025 0.006306 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624103e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 6 21 11 4 5 14 6 12 13 7 8 15 16 9 17 10 18 11 19 11 20 1.9121 1.3847 1.4156 1.4615 1.3998 1.0232 1.5343 1.1144 1.1098 1.4272 1.4288 1.1008 1.1021 1.4123 1.0938 1.4074 1.0966 1.4027 1.0943 1.407 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 4 4 5 3 3 3 6 6 12 3 3 7 1 1 1 4 4 15 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 14 14 6 12 13 12 13 13 7 8 8 4 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 96.2779 123.2317 115.6633 117.972 111.0904 112.0541 109.6867 109.9028 107.2297 106.6664 122.0015 119.5557 118.4363 109.5089 108.3888 108.1265 110.249 110.3865 110.1272 120.6589 120.5552 118.7847 121.0641 119.4658 119.4695 119.0646 121.0031 119.9308 118.7554 121.1842 120.0602 119.1059 118.8758 122.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 21 5 5 5 14 14 14 4 4 14 14 3 3 3 12 12 12 13 13 13 3 3 8 8 3 3 7 7 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 15 16 6 12 13 6 12 13 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 2 10 2 10 2 9 2 162.4793 -77.2079 42.158 -173.1385 63.5001 -54.7682 27.3228 -96.0386 145.6931 6.477 -174.4695 165.575 -15.3715 -61.3342 179.4944 57.5987 63.2514 -55.9199 -177.8157 178.8223 59.6509 -62.2448 178.4643 -1.9318 -0.5994 179.0045 -178.7973 0.9179 0.2899 180.0051 0.4438 -179.9883 -179.1671 0.4008 0.1688 -179.9612 -179.5464 0.3235 179.8018 0.0335 0.2292 -179.5392 179.8934 -0.3378 0.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.15570319999995 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.391240 0.000000 3.214032 5.525814 0.000000 2.701277 6.418486 1.491438 0.000000 4.431603 4.109276 1.420844 2.496288 0.000000 1.823809 7.851284 2.472747 1.524607 3.795198 0.000000 5.316107 3.615006 2.476992 2.931530 1.411483 4.424315 0.000000 5.166854 3.611380 2.433439 3.757404 1.417547 4.870300 2.447299 0.000000 6.610930 2.351215 3.743257 4.319144 2.433098 5.814179 1.395353 2.817296 0.000000 6.489303 2.352694 3.712640 4.917146 2.436401 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22744 0.97622 1.01030 1.06694 0.88337 1.79754 1.80035 1.80021 0.21086 0.21104 0.21101 0.69431 0.72111 0.72014 0.60056 0.65021 0.68182 1.13090 0.86139 1.02219 0.90553 1.12773 1.42970 1.39373 0.32111 0.49264 0.49676 1.15925 0.83103 0.82463 0.78699 0.92557 0.95143 1.19722 0.09515 0.13198 0.47766 1.17433 0.81430 0.73002 0.62145 0.83324 0.85810 0.93539 0.02035 0.13036 0.20461 1.17440 0.81411 0.76792 0.30932 0.83762 0.94303 0.79615 -0.07898 -0.18201 0.17656 1.17426 0.81420 0.71242 0.80563 0.89300 0.88051 0.89894 0.16874 0.22075 0.19691 1.17429 0.81416 0.74810 0.50216 0.92158 0.92017 0.80845 0.03753 0.10466 0.26946 1.17431 0.81414 0.74770 0.52783 0.91808 0.92157 0.80280 0.09220 0.12281 0.25914 1.17432 0.81412 0.74844 0.54206 0.92574 0.92963 0.78937 0.09098 0.13547 0.25596 1.17433 0.81415 0.75107 0.52320 0.93062 0.92496 0.78844 0.08527 0.12895 0.25370 1.17439 0.81405 0.77977 0.26562 0.69958 0.97398 0.86704 0.02400 -0.10316 0.18820 0.50843 0.25864 0.51111 0.26568 0.49749 0.22163 0.50916 0.21827 0.50600 0.21895 0.52020 0.24484 0.51848 0.25186 0.51305 0.23661 0.51285 0.23565 0.51052 0.38258 -3.9868 0.3509 1.0378 4.1346 -70.0046 -63.7831 -78.1617 -1.2310 -5.5291 -1.0778 0.6452 6.8667 -7.5119 -1.2310 -5.5291 -1.0778 27.1878 12.8417 10.2876 45.8833 -4.3347 34.9044 49.8677 5.6494 5.1579 0.4526 -3413.0234 -408.6473 -175.2309 -3.6605 -180.3499 -65.6863 -20.0408 -80.7587 -16.1458 -605.5485 -668.6380 -109.6047 -8.1336 -25.5919 -22.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.15570319999995 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.630862 0.000000 3.167450 5.636476 0.000000 2.823005 6.572174 1.461451 0.000000 4.480600 4.237126 1.399839 2.517477 0.000000 1.912079 7.992255 2.470519 1.534252 3.805343 0.000000 5.419276 3.717703 2.472597 2.960277 1.427154 4.458467 0.000000 5.236446 3.711825 2.444234 3.808673 1.428822 4.899756 2.453632 0.000000 6.751535 2.429667 3.757115 4.372105 2.467191 5.865787 1.412321 2.828045 0.000000 6.601448 2.430486 3.737413 4.984936 2.469287 6.205997 2.835034 1.407356 2.457586 0.000000 7.233071 1.415632 4.220910 5.184864 2.821495 6.586114 2.426294 2.421851 1.402676 1.406970 0.000000 3.026521 6.645359 2.144928 1.114382 2.892288 2.181709 3.059055 4.193199 4.400650 5.251154 5.310605 0.000000 3.801287 6.492960 2.111955 1.109827 2.797166 2.143447 2.831455 4.167269 4.185922 5.184732 5.166139 1.784089 0.000000 2.679942 6.171830 1.023189 2.116120 2.085683 2.566919 3.368766 2.622087 4.545632 4.020795 4.777690 2.741183 2.953970 0.000000 2.489143 8.735474 3.420735 2.175957 4.661248 1.100810 5.077053 5.864051 6.483485 7.115025 7.353531 2.493391 2.473745 3.632722 0.000000 2.486367 8.173482 2.718527 2.178698 4.029769 1.102136 4.794753 4.983441 6.156323 6.303219 6.776209 3.099579 2.493914 2.713987 1.805949 0.000000 5.326528 4.589877 2.736299 2.638893 2.195557 4.142856 1.093842 3.453596 2.163076 3.928659 3.411668 2.587147 2.267450 3.731366 4.546121 4.587933 0.000000 4.972635 4.595337 2.671764 4.129196 2.187581 4.930760 3.448738 1.096592 3.924625 2.168328 3.416400 4.608005 4.650865 2.419111 5.980515 4.908712 4.365467 0.000000 7.556858 2.653013 4.654884 5.035811 3.464094 6.553205 2.187283 3.922151 1.094282 3.441805 2.167180 4.951104 4.696322 5.513174 7.039324 6.890065 2.502770 5.018703 0.000000 7.319479 2.654838 4.626365 5.955294 3.466377 7.083619 3.929013 2.184584 3.441903 1.094133 2.172305 6.244287 6.208653 4.739711 8.042762 7.119238 5.022508 2.513444 4.333144 0.000000 1.384722 9.724462 4.150956 3.797027 5.524303 2.480435 6.518150 6.206588 7.867964 7.607807 8.317111 4.199907 4.597390 3.590993 2.856713 2.577769 6.411217 5.814070 8.688440 8.269552 0.000000 3.2160808 0.3347204 0.3113629 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3730 LenP2D= 12744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -862.668384248832 -862.715353752110 -0.046969503278 -862.802003132677 -0.086649380567 -862.799234095254 0.002769037423 -862.818978453728 -0.019744358474 -862.820709715699 -0.001731261971 -862.820726443909 -0.000016728210 -862.820732266401 -0.000005822491 -862.820667039209 0.000065227192 -862.820666565124 0.000000474085 -862.820667333098 -0.000000767974 -862.820667341400 -0.000000008302 -862.820667352533 -0.000000011133 -862.820667352664 -0.000000000131 -862.820667352680 -0.000000000015 -862.820667352671 0.000000000008 -862.820667353 16 8.599136394735e+02 -3.324049235147e+03 9.554269593171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56853522e+00 1.38042962e-01 4.08321570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 9 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003287909 -0.017056636 -0.025423555 0.060786426 0.002972375 -0.007461070 -0.001292437 0.010510856 -0.014455970 0.012052563 0.003740748 0.014620474 -0.015949880 -0.008165589 0.010031478 -0.003480994 0.020202089 0.017332026 -0.007041836 0.003019346 -0.000318177 -0.004291795 0.000460796 0.000459103 0.001965508 0.002483856 -0.000885722 0.002790051 -0.003402346 -0.000752202 -0.037539778 -0.001309664 0.004813313 -0.000926450 -0.001044685 0.000763504 -0.004056871 -0.005598797 -0.002878257 -0.001242737 -0.000877213 0.000697754 0.002623890 -0.000880363 -0.001553414 0.003787681 -0.000079245 -0.002786078 -0.002308730 0.003573556 -0.000181043 -0.003404034 -0.004224995 0.001033683 0.003581720 0.001454800 -0.000688904 0.003644672 -0.001094422 -0.000580812 -0.012984878 -0.004684465 0.008213871 0.060786426 0.011627207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.832210322066 -862.832241202340 -0.000030880274 -862.832241468142 -0.000000265801 -862.832202859062 0.000038609080 -862.832202297315 0.000000561746 -862.832203176920 -0.000000879605 -862.832203180361 -0.000000003441 -862.832203191060 -0.000000010700 -862.832203191181 -0.000000000121 -862.832203191206 -0.000000000025 -862.832203191217 -0.000000000012 -862.832203191 11 8.594242503810e+02 -3.306318549217e+03 9.468677426031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095120 -24.255793 -14.013283 -9.970001 -9.952909 -9.950462 -9.950118 -9.910199 -9.909637 -9.907306 -9.906055 -7.697008 -5.720297 -5.715684 -5.705454 -1.081913 -0.862184 -0.775007 -0.736993 -0.683673 -0.674171 -0.640200 -0.577840 -0.554521 -0.537365 -0.489473 -0.462861 -0.453696 -0.435172 -0.408590 -0.397932 -0.387774 -0.380940 -0.376745 -0.369720 -0.350449 -0.344320 -0.327215 -0.321891 -0.301657 -0.291849 -0.252044 -0.229474 -0.219591 -0.167462 -0.041006 -0.019993 -0.014077 0.003428 0.056289 0.073722 0.088762 0.096895 0.108577 0.115359 0.130661 0.146687 0.152385 0.155582 0.169148 0.169934 0.178015 0.192332 0.216962 0.249322 0.262313 0.263492 0.276181 0.292370 0.301322 0.308328 0.315363 0.322451 0.334214 0.355380 0.361870 0.378230 0.382258 0.386763 0.401495 0.408651 0.428766 0.433572 0.437252 0.447785 0.471961 0.485549 0.493560 0.508544 0.543923 0.560950 0.595540 0.615346 0.620794 0.624992 0.639771 0.653545 0.701243 0.725640 0.773509 0.845813 0.858608 0.895071 0.904422 0.905564 0.925987 0.928880 0.963544 0.977901 0.993095 1.015572 1.060587 1.067009 1.080954 1.098871 1.155397 1.180367 1.250108 1.275458 1.317174 1.447939 1.499953 1.947876 5.107070 5.122079 5.171722 7.296606 22.262985 22.497655 22.511742 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10PY 10PZ 2 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22739 0.97696 1.00996 1.06875 0.90061 1.79769 1.79925 1.79916 0.21112 0.21146 0.21133 0.69074 0.70290 0.70385 0.63884 0.66289 0.68951 1.13098 0.86134 1.02429 0.91755 1.09430 1.42291 1.40016 0.35354 0.50160 0.51196 1.15906 0.83124 0.81116 0.74279 0.94032 0.95881 1.22694 0.10251 0.14282 0.49130 1.17429 0.81433 0.73068 0.61211 0.83438 0.85340 0.95278 0.02502 0.10162 0.20324 1.17441 0.81416 0.76795 0.29638 0.83572 0.94089 0.79305 -0.07285 -0.19873 0.18386 1.17435 0.81419 0.71378 0.80649 0.88629 0.85891 0.88507 0.16284 0.22209 0.20451 1.17431 0.81419 0.74589 0.52257 0.91164 0.91186 0.81076 0.04267 0.11278 0.28209 1.17433 0.81418 0.74584 0.53661 0.90856 0.91324 0.80678 0.10785 0.11376 0.26573 1.17435 0.81413 0.74935 0.54946 0.91888 0.92760 0.78078 0.08180 0.12215 0.25411 1.17436 0.81417 0.75159 0.53311 0.92368 0.92274 0.78047 0.07039 0.12003 0.25328 1.17448 0.81406 0.77513 0.32126 0.66743 0.96180 0.86835 0.01828 -0.10404 0.20089 0.51034 0.26031 0.51233 0.26107 0.49145 0.20748 0.51016 0.21966 0.50890 0.21958 0.51746 0.24652 0.51466 0.26099 0.51066 0.24271 0.51050 0.24089 0.49449 0.39594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F N C C C C C C C C H H H H H H H H H H -0.043430 -0.218627 -0.406966 -0.301843 0.465172 -0.728512 -0.328755 -0.386869 -0.372606 -0.343825 0.302357 0.229346 0.226604 0.301072 0.270182 0.271516 0.236024 0.224352 0.246626 0.248612 0.109571 0.00000 -1.86717829e+00 1.92590548e-01 5.48537797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7459 0.4895 1.3942 4.9706 -73.1691 -63.9432 -77.4342 -1.8870 -6.8608 -1.3960 -1.6536 7.5723 -5.9187 -1.8870 -6.8608 -1.3960 20.8499 16.2607 12.4026 45.7143 -0.9673 38.4576 47.7231 7.1870 4.8674 1.0933 -3646.8089 -428.3305 -156.2548 -30.1002 -225.4620 -82.4134 -22.2400 -92.4847 -16.4750 -626.8655 -687.1392 -110.1754 -17.3628 -28.3397 -29.5091 0 -862.8322032 5.348E-9 5.276E-5 -1.2294205,5.629812,-4.4003915,-1.4029554,-5.1008598,-1.03792 C01 [X(C8H10F1N1S1)] -1.8671783 0.1925905 0.5485378 @ -0.000011353 -0.000033015 -0.000019389 0.000190125 0.000017692 -0.000017967 -0.000052069 -0.000079791 0.000007986 -0.000032497 0.000021539 -0.000055957 0.000055696 -0.000000351 -0.000025577 0.000025296 0.000042740 0.000063871 -0.000003296 0.000005525 -0.000009011 -0.000032725 0.000024128 -0.000005034 0.000057961 0.000033305 -0.000008239 0.000085172 -0.000001704 -0.000002784 -0.000307518 -0.000022734 0.000018285 0.000003423 -0.000005142 0.000013958 -0.000009347 0.000011030 0.000032054 0.000016639 0.000001858 0.000023253 0.000001889 -0.000009466 -0.000017621 0.000000654 -0.000009598 -0.000006191 0.000003437 -0.000009262 0.000010277 0.000009102 0.000007918 -0.000000071 -0.000010372 -0.000007340 -0.000001196 -0.000006696 0.000014672 -0.000001335 0.000016480 -0.000002004 0.000000689 161.15570319999995 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000258542 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.15570319999995 0 1 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15913.inp" -scrdir="/scratch/" chk=000258542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 0 0 0 0 0 0 0 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 (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| 0.000318 0.000062 0.025752 0.006142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.1943423718 138 316 138 45 45 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 21 21 21 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 0 161.15570319999995 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.630861 0.000000 3.167450 5.636476 0.000000 2.823005 6.572173 1.461451 0.000000 4.480601 4.237125 1.399839 2.517476 0.000000 1.912080 7.992255 2.470519 1.534252 3.805343 0.000000 5.419276 3.717703 2.472597 2.960277 1.427154 4.458467 0.000000 5.236445 3.711825 2.444234 3.808673 1.428822 4.899756 2.453632 0.000000 6.751536 2.429666 3.757116 4.372106 2.467191 5.865787 1.412321 2.828045 0.000000 6.601449 2.430486 3.737413 4.984936 2.469287 6.205997 2.835034 1.407356 2.457586 0.000000 7.233071 1.415631 4.220911 5.184864 2.821495 6.586114 2.426294 2.421852 1.402676 1.406970 0.000000 3.026520 6.645359 2.144927 1.114382 2.892288 2.181709 3.059055 4.193199 4.400650 5.251154 5.310606 0.000000 3.801287 6.492959 2.111954 1.109827 2.797166 2.143447 2.831455 4.167269 4.185922 5.184732 5.166139 1.784089 0.000000 2.679942 6.171830 1.023189 2.116119 2.085683 2.566919 3.368766 2.622087 4.545632 4.020795 4.777690 2.741183 2.953970 0.000000 2.489143 8.735474 3.420735 2.175957 4.661248 1.100811 5.077053 5.864051 6.483486 7.115025 7.353532 2.493391 2.473745 3.632722 0.000000 2.486368 8.173482 2.718527 2.178698 4.029769 1.102135 4.794753 4.983442 6.156323 6.303220 6.776210 3.099579 2.493914 2.713987 1.805949 0.000000 5.326528 4.589877 2.736299 2.638893 2.195557 4.142855 1.093842 3.453597 2.163076 3.928660 3.411668 2.587147 2.267450 3.731366 4.546121 4.587933 0.000000 4.972635 4.595337 2.671764 4.129195 2.187581 4.930759 3.448738 1.096592 3.924625 2.168328 3.416400 4.608004 4.650864 2.419111 5.980515 4.908712 4.365467 0.000000 7.556859 2.653013 4.654885 5.035811 3.464095 6.553206 2.187283 3.922152 1.094283 3.441806 2.167180 4.951105 4.696322 5.513174 7.039324 6.890066 2.502771 5.018704 0.000000 7.319479 2.654838 4.626366 5.955294 3.466377 7.083619 3.929014 2.184584 3.441903 1.094133 2.172305 6.244287 6.208653 4.739711 8.042762 7.119239 5.022509 2.513445 4.333145 0.000000 1.384722 9.724461 4.150955 3.797026 5.524303 2.480435 6.518149 6.206588 7.867964 7.607807 8.317111 4.199907 4.597390 3.590993 2.856713 2.577769 6.411216 5.814070 8.688440 8.269552 0.000000 C8H10FNS 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 0 161.15570319999995 AuxInfo=1/0/N:9,10,7,8,4,6,11,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:21SFNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s5;s7;s8;s2s9s10;s4;s4;s3;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2160802 0.3347204 0.3113629 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= 4095 NPrTT= 20360 LenC2= 3730 LenP2D= 12744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -862.686002875683 -862.729220967433 -0.043218091751 -862.813978958694 -0.084757991261 -862.811714902302 0.002264056393 -862.829853266561 -0.018138364260 -862.832152819318 -0.002299552756 -862.832174596620 -0.000021777302 -862.832179925905 -0.000005329285 -862.832180987609 -0.000001061704 -862.832180664691 0.000000322918 -862.832181168975 -0.000000504284 -862.832181202645 -0.000000033670 -862.832181216648 -0.000000014003 -862.832181216959 -0.000000000311 -862.832181216968 -0.000000000009 -862.832181216968 -0.000000000001 -862.832181217 16 8.594243521550e+02 -3.306318693673e+03 9.468678179298e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 2.99D+02 1.13D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 1.01D+02 2.38D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 5.11D-01 7.65D-02. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 3.10D-04 1.55D-03. 42 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 3.06D-08 1.79D-05. 6 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 5.34D-12 2.65D-07. 1 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 1.05D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.425 3.382 106.779 -6.037 -1.988 61.786 276.194 10.619 214.155 -16.880 -7.309 101.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.600S 2018-02-22T01:51:46.000+01:00 -88.09511 -24.25579 -14.01329 -9.97000 -9.95291 -9.95046 -9.95012 -9.91020 -9.90964 -9.90730 -9.90606 -7.69700 -5.72029 -5.71568 -5.70545 -1.08191 -0.86219 -0.77500 -0.73699 -0.68367 -0.67417 -0.64020 -0.57784 -0.55452 -0.53737 -0.48947 -0.46286 -0.45369 -0.43517 -0.40859 -0.39793 -0.38777 -0.38094 -0.37674 -0.36972 -0.35045 -0.34432 -0.32722 -0.32189 -0.30166 -0.29185 -0.25204 -0.22947 -0.21959 -0.16746 -0.04101 -0.01998 -0.01408 0.00343 0.05629 0.07372 0.08876 0.09690 0.10857 0.11535 0.13066 0.14669 0.15239 0.15559 0.16915 0.16994 0.17802 0.19233 0.21697 0.24932 0.26231 0.26348 0.27620 0.29237 0.30132 0.30833 0.31535 0.32246 0.33422 0.35537 0.36187 0.37824 0.38226 0.38676 0.40150 0.40867 0.42875 0.43357 0.43727 0.44778 0.47197 0.48554 0.49355 0.50855 0.54392 0.56094 0.59553 0.61534 0.62079 0.62499 0.63978 0.65355 0.70124 0.72565 0.77349 0.84583 0.85860 0.89507 0.90442 0.90557 0.92598 0.92888 0.96355 0.97789 0.99308 1.01558 1.06060 1.06701 1.08096 1.09888 1.15541 1.18038 1.25011 1.27545 1.31716 1.44794 1.49993 1.94787 5.10709 5.12201 5.17174 7.29661 22.26299 22.49765 22.51174 22.56742 22.60198 22.61881 22.68239 22.76579 31.53863 53.00709 191.51934 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 S F N C C C C C C C C H H H H H H H H H H -0.043434 -0.218627 -0.407015 -0.301877 0.465247 -0.728468 -0.328742 -0.386941 -0.372636 -0.343796 0.302335 0.229375 0.226633 0.301080 0.270166 0.271497 0.236032 0.224362 0.246634 0.248609 0.109566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S F N C C C C C C C C 0.066132 -0.218627 -0.105935 0.154131 0.465247 -0.186805 -0.092710 -0.162579 -0.126002 -0.095187 0.302335 0.00000 -1.83488283e+00 3.24476082e-01 5.93225567e-01 1.61425472e+02 3.38228159e+00 1.06779328e+02 -6.03689201e+00 -1.98834906e+00 6.17856672e+01 -14.5676 -10.2262 0.0010 0.0012 0.0031 1.4450 35.9723 59.4116 101.0411 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 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 35.9588 59.3258 101.0379 138.3611 174.9502 192.7756 243.3632 337.3375 347.5875 364.9996 414.0730 431.9943 487.1721 504.7327 537.4503 617.7825 628.7716 699.0363 740.0011 790.0324 810.7441 812.3115 824.0080 890.7700 913.4123 929.1651 990.6341 996.3548 1036.7096 1105.3373 1132.8885 1153.4264 1188.8555 1197.6356 1227.7399 1289.8056 1296.3350 1308.2667 1357.9789 1379.2857 1417.5884 1443.8841 1479.4897 1484.9198 1513.6856 1597.0804 1630.4774 2444.4995 2916.7808 2980.0576 3040.6460 3117.5437 3128.4419 3151.4382 3170.2723 3174.4983 3514.8520 6.9878 4.6367 5.2085 4.2988 6.1234 1.1027 2.2806 6.2377 5.9434 4.4367 3.0581 3.2257 1.3431 2.3899 3.7894 4.2691 6.9848 3.3723 3.8026 1.2769 2.3784 1.8439 1.2366 2.1199 1.3510 1.3355 2.2542 2.3335 1.5797 1.4022 2.4402 1.4788 1.2931 1.8505 1.2321 1.4456 1.2430 1.6976 2.0227 2.4612 3.9597 1.0958 1.6433 1.1022 2.9654 6.2886 6.6082 1.0386 1.0663 1.0928 1.0580 1.1092 1.0895 1.0875 1.0955 1.0968 1.0767 0.0053 0.0096 0.0313 0.0485 0.1104 0.0241 0.0796 0.4182 0.4231 0.3483 0.3089 0.3547 0.1878 0.3587 0.6449 0.9600 1.6270 0.9709 1.2269 0.4696 0.9211 0.7169 0.4947 0.9911 0.6641 0.6793 1.3034 1.3648 1.0003 1.0094 1.8452 1.1591 1.0768 1.5638 1.0943 1.4169 1.2307 1.7119 2.1977 2.7587 4.6883 1.3460 2.1193 1.4320 4.0032 9.4505 10.3506 3.6567 5.3450 5.7180 5.7631 6.3514 6.2823 6.3636 6.4870 6.5119 7.8375 0.4315 1.4845 2.3894 1.8303 1.1296 18.8402 3.2503 4.3442 0.2202 5.3476 0.2777 11.6399 105.1313 9.6530 18.7567 3.5899 0.0985 0.7214 45.5124 1.9479 18.4164 91.7700 2.8556 1.4637 0.8741 0.0678 5.3361 18.1777 3.2783 9.1292 17.7343 17.0049 6.3477 66.2243 23.9488 6.5065 19.1254 16.5880 15.9842 29.8546 8.9160 15.6950 3.6873 95.5541 399.3678 0.2639 72.2249 32.8628 67.1369 20.7619 30.7681 16.3725 14.2025 16.4171 9.7043 1.8833 78.7847 16 9 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.16 0.02 0.18 0.07 0.05 0.26 0.01 -0.05 -0.30 0.00 -0.04 -0.18 0.02 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