Gaussian 09 GINC-KIMIK2063 CBGUSER 000177794 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.25839999999994 0 1 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30626.inp" -scrdir="/scratch/" chk=000177794.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 3 9 4 10 5 11 6 12 7 15 8 16 9 17 10 18 19 20 13 14 14 1.7125 1.7123 1.7092 1.7122 1.3775 1.4247 1.3742 1.4307 1.4248 1.0833 1.4248 1.0832 1.3775 1.0823 1.3776 1.0822 1.0809 1.0809 1.2067 1.2008 1.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 5 2 2 6 3 3 7 4 4 8 5 5 9 6 6 10 1 1 7 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 5 11 11 6 12 12 7 15 15 8 16 16 9 17 17 10 18 18 7 19 19 8 20 20 91.8 91.6358 112.0385 123.091 124.8705 112.4164 122.93 124.6536 112.0557 123.9345 124.0098 111.8418 124.1132 124.0449 112.0595 124.5866 123.3539 112.0651 124.5812 123.3537 112.0463 120.3404 127.6133 112.0409 120.3436 127.6155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 3 4 11 12 3 4 11 12 11 12 13 14 11 12 13 14 13 14 14 13 13 14 14 13 15 16 15 16 15 16 15 16 -1 -1 -1 -1 -2 -2 -2 -2 179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9986 179.9995 180.0059 179.9842 180.0112 179.9802 180.0203 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 9 9 3 3 10 10 4 4 1 1 5 5 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 11 7 19 6 12 8 20 2 6 2 6 7 15 7 15 8 16 8 16 9 17 9 17 10 18 10 18 1 19 1 19 2 20 2 20 -0.012 179.9418 0.0078 -179.9908 -0.001 179.9421 0.0013 -179.9949 -48.1287 131.8336 131.7892 -48.2486 0.013 179.9908 -179.9398 0.038 0.0004 179.9816 -179.9415 0.0397 -0.0072 179.988 -179.985 0.0102 0.0006 179.9941 -179.9806 0.0129 -0.0018 179.9966 -179.9971 0.0013 -0.0013 179.9946 -179.9949 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4375 LenP2D= 14260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.14D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00991 0.01236 0.01837 0.01921 0.01953 0.01978 0.02089 0.02130 0.02164 0.02185 0.02210 0.02274 0.02317 0.02436 0.02459 0.03828 0.03997 0.04383 0.04688 0.09486 0.11711 0.15570 0.16000 0.16000 0.16000 0.16013 0.16497 0.21762 0.22124 0.23269 0.23755 0.24992 0.25106 0.30182 0.33426 0.33708 0.35602 0.35633 0.35724 0.35754 0.35887 0.35953 0.40652 0.41120 0.41505 0.42428 0.45012 0.46517 0.49229 0.49343 0.53422 0.95097 1.03002 RFO step: Lambda=-2.99465006D-06. 1 2 3 0.00356847 0.00000928 0.00000000 0.00000586 0.00000206 0.00000206 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 3.46796 3.37954 3.46790 3.37952 2.64872 2.64608 2.64881 2.64614 2.70927 2.06404 2.70914 2.06404 2.62441 2.06430 2.62445 2.06430 2.05748 2.05747 2.36351 2.36353 2.56572 1.57304 1.57301 1.91712 2.10651 2.25953 1.91716 2.10662 2.25938 1.99358 2.12299 2.16661 1.99354 2.12293 2.16672 1.98311 2.15448 2.14558 1.98313 2.15445 2.14559 1.95790 2.07572 2.24956 1.95791 2.07563 2.24964 3.17169 3.17176 3.13341 3.13344 3.14453 3.14455 3.13762 3.13764 -0.00454 -3.14005 0.00632 -3.13349 -0.00454 -3.14003 0.00632 -3.13349 -0.81578 2.33105 2.33096 -0.80540 0.00182 3.14098 3.13664 -0.00738 0.00182 3.14099 3.13662 -0.00740 0.00304 3.14001 -3.13605 0.00092 0.00303 3.14001 -3.13606 0.00092 -0.00658 3.13301 3.13961 -0.00399 -0.00658 3.13301 3.13961 -0.00400 -0.00006 -0.00045 -0.00006 -0.00045 -0.00003 0.00007 -0.00006 0.00005 0.00030 0.00003 0.00035 0.00003 0.00018 0.00002 0.00016 0.00002 0.00005 0.00006 -0.00005 -0.00007 0.00010 0.00012 0.00013 -0.00001 -0.00012 0.00014 -0.00002 -0.00013 0.00016 -0.00004 0.00014 -0.00009 -0.00003 0.00014 -0.00010 -0.00014 0.00004 0.00009 -0.00014 0.00005 0.00009 0.00007 0.00009 -0.00016 0.00007 0.00010 -0.00017 0.00002 0.00001 0.00006 0.00005 0.00001 0.00001 0.00002 0.00002 0.00010 0.00005 -0.00012 -0.00004 0.00010 0.00005 -0.00012 -0.00004 0.00007 0.00000 0.00000 -0.00006 -0.00006 -0.00005 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00011 0.00003 0.00007 -0.00002 0.00011 0.00003 0.00007 -0.00002 -0.00028 0.00018 -0.00029 0.00019 0.00017 -0.00003 0.00019 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 0.00012 0.00014 -0.00007 0.00004 0.00005 0.00006 0.00023 -0.00029 0.00005 0.00024 -0.00029 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00007 0.00010 -0.00003 -0.00008 0.00010 -0.00002 0.00001 0.00000 -0.00031 -0.00032 -0.00002 -0.00002 -0.00001 -0.00002 0.00023 0.00012 -0.00027 -0.00007 0.00023 0.00012 -0.00027 -0.00007 -0.00032 -0.00036 -0.00034 -0.00038 -0.00014 -0.00014 -0.00002 -0.00002 -0.00014 -0.00014 -0.00002 -0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00025 0.00002 0.00018 -0.00004 0.00025 0.00002 0.00019 -0.00004 -0.00001 -0.00219 0.00001 -0.00219 -0.00059 0.00034 -0.00071 0.00029 0.00077 0.00005 0.00088 0.00004 0.00028 -0.00004 0.00024 -0.00004 0.00010 0.00010 -0.00055 -0.00064 0.00044 0.00025 0.00024 -0.00010 -0.00102 0.00114 -0.00009 -0.00110 0.00121 -0.00004 0.00102 -0.00098 -0.00002 0.00105 -0.00103 -0.00062 0.00007 0.00056 -0.00065 0.00012 0.00054 0.00056 0.00044 -0.00100 0.00057 0.00050 -0.00107 0.00011 -0.00001 0.00128 0.00102 -0.00049 -0.00048 0.00027 0.00026 0.00512 0.00171 -0.00585 -0.00237 0.00505 0.00168 -0.00580 -0.00234 0.00757 0.00270 0.00277 -0.00210 -0.00332 -0.00260 0.00048 0.00120 -0.00324 -0.00256 0.00050 0.00118 -0.00111 0.00091 -0.00186 0.00017 -0.00115 0.00088 -0.00185 0.00017 0.00517 0.00125 0.00316 -0.00076 0.00514 0.00126 0.00313 -0.00075 -0.00029 -0.00201 -0.00028 -0.00200 -0.00041 0.00031 -0.00052 0.00026 0.00077 0.00005 0.00088 0.00005 0.00032 -0.00001 0.00028 -0.00002 0.00011 0.00012 -0.00043 -0.00050 0.00037 0.00028 0.00029 -0.00004 -0.00079 0.00085 -0.00005 -0.00086 0.00092 -0.00009 0.00097 -0.00088 -0.00007 0.00100 -0.00093 -0.00060 0.00009 0.00052 -0.00063 0.00014 0.00050 0.00048 0.00053 -0.00103 0.00048 0.00060 -0.00109 0.00012 -0.00001 0.00098 0.00070 -0.00051 -0.00050 0.00026 0.00024 0.00535 0.00183 -0.00612 -0.00244 0.00528 0.00180 -0.00607 -0.00241 0.00724 0.00234 0.00243 -0.00247 -0.00346 -0.00274 0.00046 0.00118 -0.00339 -0.00271 0.00048 0.00117 -0.00117 0.00091 -0.00192 0.00017 -0.00121 0.00088 -0.00191 0.00017 0.00541 0.00128 0.00334 -0.00079 0.00539 0.00128 0.00332 -0.00078 3.46766 3.37753 3.46761 3.37752 2.64831 2.64639 2.64829 2.64640 2.71004 2.06409 2.71002 2.06409 2.62473 2.06428 2.62473 2.06429 2.05760 2.05759 2.36308 2.36303 2.56608 1.57332 1.57330 1.91708 2.10572 2.26038 1.91712 2.10576 2.26031 1.99349 2.12396 2.16573 1.99347 2.12393 2.16579 1.98251 2.15457 2.14610 1.98250 2.15459 2.14609 1.95838 2.07625 2.24853 1.95839 2.07623 2.24855 3.17181 3.17175 3.13439 3.13414 3.14402 3.14405 3.13787 3.13787 0.00082 -3.13822 0.00019 -3.13593 0.00075 -3.13823 0.00025 -3.13590 -0.80853 2.33339 2.33339 -0.80787 -0.00164 3.13824 3.13710 -0.00620 -0.00157 3.13828 3.13711 -0.00623 0.00186 3.14092 -3.13797 0.00109 0.00183 3.14089 -3.13797 0.00109 -0.00116 3.13428 -3.14023 -0.00478 -0.00119 3.13429 -3.14026 -0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000452 0.000113 0.009599 0.003572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.569674e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 3 9 4 10 5 11 6 12 7 15 8 16 9 17 10 18 19 20 13 14 14 1.8352 1.7884 1.8351 1.7884 1.4016 1.4002 1.4017 1.4003 1.4337 1.0922 1.4336 1.0922 1.3888 1.0924 1.3888 1.0924 1.0888 1.0888 1.2507 1.2507 1.3577 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 4 1 1 5 2 2 6 3 3 7 4 4 8 5 5 9 6 6 10 1 1 7 2 2 8 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 5 11 11 6 12 12 7 15 15 8 16 16 9 17 17 10 18 18 7 19 19 8 20 20 90.1283 90.1269 109.8432 120.6942 129.4615 109.8453 120.7005 129.4531 114.2236 121.6386 124.1376 114.2212 121.6349 124.1437 113.6237 123.4428 122.9329 113.6251 123.4409 122.9335 112.1797 118.9301 128.8901 112.18 118.9251 128.8948 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 A27 A28 A29 A30 A31 A32 A33 3 4 11 12 3 4 11 11 12 13 14 11 12 13 13 14 14 13 13 14 14 15 16 15 16 15 16 15 -1 -1 -1 -1 -2 -2 -2 181.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7285 179.5312 179.5329 180.1684 180.1693 179.7722 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 9 9 3 3 10 10 4 4 1 1 5 5 1 1 11 11 2 2 12 12 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 9 9 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 11 7 19 6 12 8 20 2 6 2 6 7 15 7 15 8 16 8 16 9 17 9 17 10 18 10 18 1 19 1 19 2 20 2 -0.2599 -179.9118 0.3621 -179.5357 -0.26 -179.9106 0.362 -179.5357 -46.7406 133.5591 133.5543 -46.146 0.1042 179.9647 179.7164 -0.423 0.1044 179.9652 179.7153 -0.4239 0.174 179.9093 -179.6826 0.0527 0.1737 179.9093 -179.6831 0.0525 -0.3769 179.5081 -180.1138 -0.2287 -0.3767 179.5082 -180.1139 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.579176 0.000000 1.712496 7.698709 0.000000 7.704810 1.709158 6.634900 0.000000 2.569149 8.674126 1.377518 7.507870 0.000000 8.674579 2.569252 7.502084 1.374227 8.255706 0.000000 2.569020 9.957631 2.324153 8.849233 1.424819 9.630579 0.000000 9.958047 2.569015 8.843293 2.318508 9.630385 1.424799 11.002812 0.000000 1.712272 10.027441 2.459416 9.049583 2.324152 9.936251 1.377453 11.273141 0.000000 10.027728 1.712235 9.043546 2.453580 9.935923 2.324326 11.272929 1.377591 11.433858 0.000000 2.761616 6.304621 1.424700 5.210200 2.484230 6.097376 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74103 1.22736 0.97750 1.00677 1.09666 0.83156 1.79212 1.80121 1.80488 0.21087 0.20937 0.20922 0.63137 0.75001 0.79114 0.26594 0.54337 0.74919 0.74103 1.22736 0.97749 1.00676 1.09672 0.83133 1.79216 1.80123 1.80488 0.21086 0.20935 0.20921 0.63193 0.75039 0.79141 0.26562 0.54129 0.74836 1.17420 0.81399 0.73883 0.65215 0.91289 0.88590 0.87962 -0.00641 0.00271 0.25371 1.17420 0.81399 0.73908 0.65138 0.91134 0.88736 0.88015 -0.00409 0.00103 0.25316 1.17436 0.81406 0.75318 0.51687 0.90426 0.91237 0.81143 0.05074 0.15090 0.20488 1.17435 0.81406 0.75302 0.51657 0.90494 0.91311 0.81212 0.05057 0.14994 0.20414 1.17438 0.81423 0.75829 0.45027 0.92648 0.89245 0.80960 0.08054 0.04849 0.19900 1.17438 0.81423 0.75828 0.45055 0.92652 0.89238 0.80950 0.08076 0.04893 0.19904 1.17433 0.81419 0.76060 0.61643 0.90508 0.90130 0.84629 0.14443 0.12315 0.27013 1.17432 0.81419 0.76052 0.61623 0.90500 0.90114 0.84676 0.14493 0.12323 0.27044 1.17439 0.81372 0.74934 0.29853 0.96617 0.81152 0.81314 -0.10663 0.19089 0.17575 1.17439 0.81370 0.74883 0.30014 0.96674 0.81190 0.81382 -0.10533 0.18972 0.17482 1.17432 0.81388 0.74655 0.23438 0.96656 0.82398 0.84326 0.00442 0.18627 0.18031 1.17432 0.81387 0.74643 0.22906 0.96836 0.82588 0.84453 0.00240 0.18507 0.17899 0.51401 0.21004 0.51398 0.20965 0.51508 0.22929 0.51513 0.22922 0.50991 0.21309 0.50995 0.21317 -0.0053 -1.0032 0.0035 1.0032 -59.3544 -89.8833 -97.9627 -0.0230 1.3553 0.0084 23.0457 -7.4831 -15.5625 -0.0230 1.3553 0.0084 0.5484 -59.4700 -0.0143 -0.1555 -19.5500 0.1145 -0.0915 -17.8774 0.0084 -22.6965 -7685.8381 -517.7996 -204.5089 -0.4464 76.4915 -0.1798 0.0443 91.7834 0.0203 -1568.2051 -1739.4630 -119.0507 0.1542 54.0561 -0.0730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.559359 0.000000 1.835163 7.728903 0.000000 7.728859 1.835131 6.658929 0.000000 2.660584 8.823755 1.401643 7.646812 0.000000 8.823697 2.660624 7.646768 1.401688 8.526964 0.000000 2.646167 10.073358 2.380978 8.971596 1.433683 9.890881 0.000000 10.073259 2.646180 8.971502 2.380927 9.890818 1.433616 11.247470 0.000000 1.788374 10.097987 2.565309 9.149257 2.362182 10.168406 1.388777 11.479593 0.000000 10.097943 1.788362 9.149230 2.565246 10.168396 2.362163 11.479637 1.388799 11.596705 0.000000 2.819917 6.371399 1.400246 5.259086 2.533781 6.259762 3.741434 7.574151 3.934121 7.756553 0.000000 6.371337 2.819999 5.259058 1.400276 6.259772 2.533762 7.574213 3.741373 7.756557 3.934118 3.859094 0.000000 3.903925 5.170258 2.650661 4.008393 3.714044 5.031680 4.980220 6.329178 5.165713 6.512246 1.250716 2.608423 0.000000 5.170179 3.904017 4.008352 2.650702 5.031680 3.714036 6.329227 4.980168 6.512237 5.165725 2.608411 1.250728 1.357718 0.000000 3.715112 8.827245 2.182596 7.540227 1.092241 8.304160 2.237405 9.682083 3.393114 10.058520 2.868524 6.200709 3.846526 5.041875 0.000000 8.827053 3.715127 7.540038 2.182599 8.304029 1.092242 9.682021 2.237406 10.058403 3.393131 6.200560 2.868376 5.041734 3.846374 7.996356 0.000000 3.699132 11.027193 3.407527 9.877240 2.230458 10.742047 1.092380 12.114317 2.184383 12.396180 4.715730 8.489303 5.928571 7.257732 2.648656 10.475732 0.000000 11.027078 3.699147 9.877118 3.407483 10.741954 2.230379 12.114292 1.092382 12.396116 2.184411 8.489216 4.715652 7.257659 5.928497 10.475756 2.648657 12.950647 0.000000 2.503503 11.012479 3.626532 10.129831 3.416962 11.173367 2.238920 12.468098 1.088773 12.544860 4.967424 8.746508 6.179520 7.511651 4.406225 11.083014 2.667125 13.395753 0.000000 11.012413 2.503430 10.129785 3.626449 11.173333 3.416949 12.468115 2.238979 12.544833 1.088768 8.746482 4.967406 7.511640 6.179515 11.083107 4.406266 13.395788 2.667225 13.472781 0.000000 2.4755564 0.1348383 0.1299382 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= 157 157 157 157 157 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4349 LenP2D= 14096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.23D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1255.67050491043 -1255.71201925775 -0.041514347320 -1255.99156004568 -0.279540787932 -1256.01114700423 -0.019586958546 -1256.04147308707 -0.030326082844 -1256.04217506373 -0.000701976660 -1256.04243033199 -0.000255268252 -1256.04244043240 -0.000010100410 -1256.04244963189 -0.000009199495 -1256.04249095914 -0.000041327253 -1256.04249063922 0.000000319919 -1256.04249095400 -0.000000314772 -1256.04249107877 -0.000000124776 -1256.04249109898 -0.000000020208 -1256.04249110060 -0.000000001619 -1256.04249110072 -0.000000000118 -1256.04249110074 -0.000000000024 -1256.04249110075 -0.000000000005 -1256.04249110 18 1.252651037751e+03 -4.613669113368e+03 1.277948017139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08383027e-03 -3.94682717e-01 1.36431744e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005303836 0.055381987 -0.024863801 0.004479748 0.056025926 0.025153069 -0.055359504 -0.024041498 0.010906449 0.062986137 -0.023305801 -0.010649863 0.013686992 -0.015344568 0.006836500 -0.015485814 -0.016647848 -0.007393892 0.002912695 -0.008449423 0.003536705 -0.003633975 -0.008395058 -0.003516655 0.031419655 -0.006010713 0.002781445 -0.032015043 -0.006173573 -0.002834034 0.083121583 0.003282096 -0.001444131 -0.099852086 0.003348637 0.001523571 -0.078052988 0.000234647 -0.000385217 0.091111713 0.000200048 0.000348325 -0.003503596 -0.003578107 0.001686239 0.003571547 -0.003563514 -0.001680851 0.004291990 -0.004184357 0.001866937 -0.004365653 -0.004154220 -0.001850337 0.003928175 0.002715166 -0.001107023 -0.003937740 0.002660174 0.001086564 0.099852086 0.029070466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.06234182458 -1256.06843106809 -0.006089243508 -1256.06800845135 0.000422616738 -1256.06850098696 -0.000492535610 -1256.06851389685 -0.000012909893 -1256.06851758068 -0.000003683833 -1256.06865210624 -0.000134525558 -1256.06865183603 0.000000270210 -1256.06865187926 -0.000000043223 -1256.06865217944 -0.000000300188 -1256.06865223281 -0.000000053371 -1256.06865223381 -0.000000001000 -1256.06865223386 -0.000000000049 -1256.06865223386 0.000000000000 -1256.06865223 14 1.251470998854e+03 -4.576674434652e+03 1.260198593052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.128203 -88.128193 -9.963981 -9.963966 -9.942797 -9.942793 -9.939673 -9.939199 -9.936764 -9.936718 -9.926650 -9.926641 -9.924484 -9.924481 -7.729432 -7.729416 -5.751390 -5.751380 -5.746584 -5.746574 -5.741039 -5.741029 -0.817663 -0.817602 -0.740178 -0.716489 -0.685220 -0.684209 -0.683469 -0.650900 -0.589838 -0.553609 -0.522279 -0.516598 -0.512177 -0.479316 -0.477171 -0.405084 -0.402630 -0.376959 -0.375773 -0.367074 -0.366435 -0.358766 -0.355247 -0.321417 -0.320118 -0.315452 -0.309631 -0.270567 -0.246357 -0.238527 -0.238399 -0.212293 -0.188916 -0.101496 -0.087888 -0.049317 -0.021669 -0.009402 -0.004768 0.011492 0.027124 0.056047 0.063225 0.093542 0.110135 0.115351 0.120057 0.121826 0.140619 0.142721 0.143368 0.156748 0.163960 0.177659 0.192267 0.194816 0.236359 0.237622 0.252185 0.252220 0.266359 0.269379 0.281769 0.284368 0.286283 0.287751 0.307401 0.318603 0.325351 0.327746 0.337356 0.345372 0.357830 0.369671 0.382260 0.386794 0.399823 0.402878 0.405622 0.415689 0.424714 0.448478 0.454206 0.468793 0.480062 0.481550 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22728 0.97862 1.00657 1.09797 0.86544 1.79088 1.79891 1.80493 0.21142 0.21029 0.20975 0.60958 0.71202 0.78334 0.32131 0.57867 0.79241 0.74108 1.22728 0.97862 1.00657 1.09797 0.86543 1.79088 1.79891 1.80493 0.21142 0.21029 0.20975 0.60960 0.71203 0.78334 0.32131 0.57866 0.79239 1.17434 0.81399 0.73397 0.68240 0.90676 0.84261 0.85681 -0.02271 0.02205 0.25297 1.17434 0.81399 0.73397 0.68244 0.90674 0.84261 0.85680 -0.02270 0.02206 0.25298 1.17440 0.81409 0.75449 0.52851 0.89543 0.90751 0.80140 0.04178 0.14708 0.21134 1.17440 0.81409 0.75450 0.52849 0.89545 0.90750 0.80140 0.04176 0.14707 0.21134 1.17441 0.81425 0.75918 0.45606 0.92185 0.88659 0.80453 0.08419 0.02620 0.20220 1.17441 0.81425 0.75918 0.45605 0.92187 0.88659 0.80453 0.08418 0.02621 0.20219 1.17445 0.81418 0.75824 0.64609 0.87463 0.89187 0.82380 0.14048 0.12267 0.27062 1.17445 0.81418 0.75824 0.64609 0.87463 0.89186 0.82381 0.14048 0.12268 0.27063 1.17440 0.81380 0.75206 0.31310 0.95706 0.80411 0.80847 -0.12576 0.18962 0.18368 1.17440 0.81380 0.75206 0.31314 0.95705 0.80410 0.80846 -0.12575 0.18961 0.18368 1.17435 0.81397 0.74809 0.25838 0.95513 0.81378 0.83669 0.00694 0.19371 0.18920 1.17435 0.81397 0.74809 0.25838 0.95512 0.81378 0.83669 0.00693 0.19372 0.18921 0.50991 0.22160 0.50991 0.22160 0.51043 0.24045 0.51043 0.24045 0.50650 0.22414 0.50651 0.22414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S C C C C C C C C C C C C H H H H H H 0.259506 0.259548 -0.263184 -0.263227 -0.276035 -0.275994 -0.129456 -0.129455 -0.517029 -0.517056 0.129455 0.129443 0.009782 0.009768 0.268491 0.268494 0.249118 0.249121 0.269353 0.269357 0.00000 -1.01162141e-04 -4.79740895e-01 7.22852880e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -1.2194 0.0002 1.2194 -56.2424 -90.0561 -99.1489 -0.0010 2.2609 0.0001 25.5734 -8.2403 -17.3331 -0.0010 2.2609 0.0001 -0.0364 -59.1961 -0.0592 -0.0247 -23.0690 -0.0034 -0.0250 -18.0775 -0.0176 -24.4310 -7700.7703 -556.1771 -206.7934 -0.0230 90.4974 -0.0126 -0.0147 78.1859 -0.0137 -1599.6051 -1803.7007 -126.3038 -0.0112 46.4948 -0.0152 0 -1256.0686522 7.13E-9 2.341E-4 19.0131983,-6.1264783,-12.88672,-0.0007748,1.6809365,0.0000445 C01 [X(C12H6S2)] -0.0001012 -0.4797409 0.0000723 @ 0.000343479 -0.000198163 0.000327203 -0.000335864 -0.000204487 -0.000330012 0.000125827 -0.000108055 -0.000131567 -0.000104229 -0.000146680 0.000116562 -0.000433600 0.000073759 -0.000018173 0.000493095 0.000100418 0.000029924 0.000464293 -0.000104728 0.000193217 -0.000512692 -0.000089593 -0.000187059 -0.000633930 0.000415141 -0.000407354 0.000633389 0.000406572 0.000403457 -0.000120366 0.000086903 -0.000066804 0.000116889 0.000100561 0.000072049 0.000144993 -0.000014516 0.000055485 -0.000165612 -0.000011297 -0.000055811 0.000096100 -0.000052968 0.000031741 -0.000102189 -0.000053115 -0.000032053 -0.000002507 -0.000017294 0.000037520 -0.000000150 -0.000013007 -0.000035783 0.000111222 -0.000081921 0.000006138 -0.000118146 -0.000087529 -0.000008676 208.25839999999994 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000177794 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C12H6S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.25839999999994 0 1 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31073.inp" -scrdir="/scratch/" chk=000177794-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 000177794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000635 0.000235 0.015751 0.007338 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.986113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.9362014556 168 384 168 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.559359 0.000000 1.835163 7.728902 0.000000 7.728859 1.835131 6.658929 0.000000 2.660583 8.823755 1.401643 7.646813 0.000000 8.823697 2.660624 7.646767 1.401688 8.526964 0.000000 2.646167 10.073358 2.380978 8.971596 1.433683 9.890881 0.000000 10.073259 2.646180 8.971502 2.380926 9.890818 1.433616 11.247470 0.000000 1.788374 10.097987 2.565309 9.149257 2.362181 10.168406 1.388777 11.479592 0.000000 10.097943 1.788362 9.149229 2.565246 10.168396 2.362163 11.479637 1.388799 11.596704 0.000000 2.819916 6.371399 1.400245 5.259087 2.533782 6.259762 3.741434 7.574151 3.934120 7.756553 0.000000 6.371337 2.819999 5.259057 1.400277 6.259772 2.533762 7.574213 3.741373 7.756557 3.934118 3.859094 0.000000 3.903925 5.170257 2.650661 4.008392 3.714045 5.031679 4.980220 6.329177 5.165713 6.512245 1.250716 2.608422 0.000000 5.170179 3.904017 4.008352 2.650702 5.031680 3.714036 6.329227 4.980168 6.512237 5.165724 2.608411 1.250728 1.357718 0.000000 3.715112 8.827245 2.182596 7.540228 1.092242 8.304160 2.237406 9.682082 3.393114 10.058519 2.868524 6.200709 3.846527 5.041874 0.000000 8.827052 3.715128 7.540037 2.182599 8.304029 1.092242 9.682021 2.237407 10.058403 3.393131 6.200560 2.868376 5.041734 3.846374 7.996356 0.000000 3.699131 11.027193 3.407527 9.877240 2.230457 10.742047 1.092379 12.114316 2.184382 12.396179 4.715730 8.489302 5.928571 7.257732 2.648656 10.475731 0.000000 11.027078 3.699147 9.877117 3.407483 10.741955 2.230379 12.114293 1.092383 12.396116 2.184411 8.489216 4.715652 7.257659 5.928497 10.475756 2.648657 12.950647 0.000000 2.503503 11.012479 3.626532 10.129831 3.416961 11.173366 2.238920 12.468098 1.088773 12.544860 4.967423 8.746507 6.179520 7.511650 4.406225 11.083013 2.667125 13.395753 0.000000 11.012412 2.503430 10.129785 3.626449 11.173333 3.416950 12.468116 2.238980 12.544832 1.088769 8.746483 4.967406 7.511639 6.179515 11.083107 4.406267 13.395787 2.667225 13.472781 0.000000 C12H6S2 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 0 208.25839999999994 AuxInfo=1/0/N:13,14,7,8,11,12,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.2,2.2,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:20SSC3C3C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6;s1s7;s2s8;s3;s4;s11;s12s13;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.4755565 0.1348383 0.1299382 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= 5460 NPrTT= 27338 LenC2= 4349 LenP2D= 14096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.23D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1255.71154861109 -1255.71324976463 -0.001701153546 -1256.02212315795 -0.308873393313 -1256.03320211190 -0.011078953959 -1256.06675168218 -0.033549570275 -1256.06799612327 -0.001244441088 -1256.06849899289 -0.000502869618 -1256.06850417782 -0.000005184933 -1256.06850887379 -0.000004695973 -1256.06865072198 -0.000141848185 -1256.06865074943 -0.000000027459 -1256.06865055647 0.000000192967 -1256.06865080936 -0.000000252887 -1256.06865083904 -0.000000029681 -1256.06865084186 -0.000000002820 -1256.06865084190 -0.000000000042 -1256.06865084191 -0.000000000011 -1256.06865084193 -0.000000000017 -1256.06865084 18 1.251471005640e+03 -4.576674473094e+03 1.260198615157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 402653184 MDV= 301777329 LenX= 301777329 LenY= 301748664 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189938. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.87D-15 1.59D-09 XBig12= 2.97D+03 4.75D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.87D-15 1.59D-09 XBig12= 1.18D+03 8.12D+00. 60 vectors produced by pass 2 Test12= 9.87D-15 1.59D-09 XBig12= 6.78D+00 3.15D-01. 60 vectors produced by pass 3 Test12= 9.87D-15 1.59D-09 XBig12= 5.77D-03 9.31D-03. 56 vectors produced by pass 4 Test12= 9.87D-15 1.59D-09 XBig12= 3.22D-06 2.83D-04. 15 vectors produced by pass 5 Test12= 9.87D-15 1.59D-09 XBig12= 1.05D-09 3.51D-06. 3 vectors produced by pass 6 Test12= 9.87D-15 1.59D-09 XBig12= 1.02D-13 3.35D-08. 1 vectors produced by pass 7 Test12= 9.87D-15 1.59D-09 XBig12= 2.25D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 315 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.997 0.000 126.965 -8.880 0.001 69.832 1278.577 -0.002 281.951 -28.651 0.002 116.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564S 2017-09-14T12:33:47.000+02:00 -88.12820 -88.12819 -9.96398 -9.96397 -9.94280 -9.94279 -9.93967 -9.93920 -9.93676 -9.93672 -9.92665 -9.92664 -9.92448 -9.92448 -7.72943 -7.72942 -5.75139 -5.75138 -5.74658 -5.74657 -5.74104 -5.74103 -0.81766 -0.81760 -0.74018 -0.71649 -0.68522 -0.68421 -0.68347 -0.65090 -0.58984 -0.55361 -0.52228 -0.51660 -0.51218 -0.47932 -0.47717 -0.40508 -0.40263 -0.37696 -0.37577 -0.36707 -0.36644 -0.35877 -0.35525 -0.32142 -0.32012 -0.31545 -0.30963 -0.27057 -0.24636 -0.23853 -0.23840 -0.21229 -0.18892 -0.10150 -0.08789 -0.04932 -0.02167 -0.00940 -0.00477 0.01149 0.02712 0.05605 0.06323 0.09354 0.11014 0.11535 0.12006 0.12183 0.14062 0.14272 0.14337 0.15675 0.16396 0.17766 0.19227 0.19482 0.23636 0.23762 0.25219 0.25222 0.26636 0.26938 0.28177 0.28437 0.28629 0.28775 0.30740 0.31861 0.32535 0.32775 0.33736 0.34537 0.35783 0.36967 0.38226 0.38679 0.39982 0.40287 0.40562 0.41569 0.42471 0.44848 0.45421 0.46879 0.48006 0.48155 0.48769 0.52405 0.54420 0.54893 0.56662 0.56863 0.58658 0.59254 0.60194 0.60370 0.60594 0.61817 0.64550 0.71037 0.72027 0.74995 0.77115 0.79179 0.83244 0.85480 0.85540 0.87028 0.88822 0.88826 0.92729 0.95757 0.98137 1.06012 1.07707 1.11887 1.12100 1.12497 1.19503 1.19933 1.25844 1.26930 1.35989 1.36348 5.07708 5.07709 5.10490 5.10866 5.20714 5.21251 7.40676 7.45716 22.21854 22.40160 22.40502 22.47003 22.52486 22.56128 22.60998 22.65912 22.70716 22.72129 22.84488 22.84719 191.66326 191.72161 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 S S C C C C C C C C C C C C H H H H H H 0.259509 0.259551 -0.263185 -0.263229 -0.276030 -0.275988 -0.129469 -0.129468 -0.517024 -0.517051 0.129459 0.129446 0.009780 0.009766 0.268488 0.268491 0.249125 0.249126 0.269350 0.269354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S C C C C C C C C C C C C 0.259509 0.259551 -0.263185 -0.263229 -0.007542 -0.007498 0.119656 0.119659 -0.247674 -0.247696 0.129459 0.129446 0.009780 0.009766 0.00000 1.01638652e-04 4.79738801e-01 7.83867032e-05 5.23997043e+02 -2.79657130e-04 1.26965445e+02 -8.88001760e+00 6.24207292e-04 6.98318282e+01 0.0010 0.0014 0.0020 1.7895 3.2030 8.0732 8.6745 30.8501 37.5568 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 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