Gaussian 09 GINC-KIMIK2080 CBGUSER 000256309 EM64L-G09RevD.01 24-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 429.95773999999983 0 1 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22IISOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8805.inp" -scrdir="/scratch/" chk=000256309.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 000256309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 127 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 13 14 4 5 6 7 22 8 10 11 13 10 12 14 15 12 16 17 18 19 20 21 2.1467 2.1621 1.6961 1.4306 1.4453 1.7189 0.9666 1.4031 1.4037 1.4129 1.4826 1.3994 1.4109 1.4799 1.0979 1.3882 1.0916 1.0927 1.1191 1.1042 1.1029 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 7 7 11 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 22 8 10 10 11 13 13 12 14 14 9 15 15 12 16 16 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 105.378 103.6843 98.705 120.3109 113.1093 112.4011 116.2133 123.1793 116.663 120.1575 118.8111 123.0719 118.1153 118.9119 120.6461 120.442 120.8653 119.7929 119.3405 120.8899 119.4236 119.6769 120.3535 119.692 119.9518 109.3023 106.8512 106.8663 114.794 113.1604 105.3871 110.1551 106.0219 106.0507 113.2341 113.4772 107.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 7 7 13 13 7 7 7 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 8 8 16 16 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 12 22 22 22 8 10 8 10 8 10 11 13 11 13 9 15 9 15 12 16 12 16 1 18 19 1 18 19 7 15 7 15 11 17 11 17 2 20 21 2 20 21 9 17 9 17 84.9965 -42.2821 -158.0084 137.8431 -42.3343 -111.2397 68.5829 29.0608 -151.1166 179.8074 -0.6702 -0.0092 179.5132 179.405 -0.1627 -0.7668 179.6656 0.2532 -178.6175 -179.2929 1.8363 93.2802 -26.7284 -147.76 -87.1943 152.7971 31.7654 1.2766 -179.1539 -178.6888 0.8808 -1.0269 178.3749 178.9386 -1.6597 -95.5075 145.9684 23.2122 84.5277 -33.9965 -156.7527 0.2698 -179.1303 179.1378 -0.2624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 5253 NPrTT= 25487 LenC2= 4999 LenP2D= 16637. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 5.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00552 0.00635 0.01247 0.01622 0.01696 0.01821 0.01949 0.02032 0.02077 0.02135 0.02141 0.02635 0.06010 0.07211 0.07319 0.07580 0.10497 0.11429 0.12311 0.12559 0.14726 0.15382 0.15902 0.15981 0.16012 0.16040 0.16078 0.16232 0.16839 0.19197 0.21285 0.21970 0.22246 0.22599 0.23222 0.23637 0.24020 0.24969 0.28682 0.30840 0.31707 0.32836 0.33260 0.33314 0.33467 0.33990 0.34504 0.34631 0.34665 0.41113 0.42106 0.44315 0.45334 0.47254 0.49612 0.52561 0.55261 0.96439 6.00389 RFO step: Lambda=-5.52411440D-07. 1 2 3 0.00187209 0.00000161 0.00000000 0.00000111 0.00000012 0.00000012 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 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 4.23522 4.25547 3.52716 3.05462 3.05425 3.57272 1.89265 2.67416 2.64750 2.69141 2.83361 2.67845 2.68540 2.82686 2.07121 2.65574 2.07051 2.07082 2.07192 2.07570 2.07642 2.07568 1.91270 1.87663 1.65031 2.09093 1.90528 1.97558 1.87664 2.11616 1.98969 2.17723 2.00817 2.17994 2.09478 2.06438 2.10403 2.11449 2.07466 2.09194 2.11657 2.12715 2.06276 2.09320 2.11475 2.08175 2.08666 1.94568 1.81083 1.79791 2.00240 1.95279 1.93836 1.95603 1.79704 1.79914 1.97766 1.98216 1.93513 1.16542 -1.13364 3.12376 1.21014 -1.91659 -3.10836 0.04809 -0.73186 2.42459 -3.12071 -0.00560 0.00436 3.11947 3.12783 -0.01671 0.00170 3.14034 -0.00574 -3.13400 -3.12225 0.03267 1.83196 -0.21966 -2.44826 -1.33734 2.89423 0.66563 -0.00644 3.13815 -3.12245 0.02213 0.00512 3.13896 3.12097 -0.02837 -1.59967 2.65901 0.43051 1.56824 -0.45626 -2.68476 0.00119 -3.13263 3.12923 -0.00459 -0.00023 -0.00013 -0.00017 0.00035 0.00035 0.00006 0.00003 -0.00006 0.00014 -0.00003 0.00026 -0.00011 0.00005 0.00016 0.00001 -0.00004 0.00001 0.00000 0.00004 0.00003 0.00002 0.00002 0.00013 -0.00011 0.00000 0.00007 -0.00026 0.00016 0.00012 0.00004 0.00004 -0.00008 0.00009 -0.00009 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00010 0.00002 0.00007 -0.00007 -0.00010 0.00001 0.00005 0.00002 0.00003 -0.00004 -0.00007 0.00002 0.00011 0.00000 -0.00014 -0.00007 -0.00006 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00006 -0.00003 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00009 -0.00002 -0.00005 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00012 0.00050 0.00005 -0.00001 -0.00035 0.00004 0.00000 0.00011 0.00002 0.00015 0.00006 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00015 -0.00016 0.00050 0.00012 0.00005 -0.00030 -0.00025 0.00005 0.00013 -0.00017 0.00007 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00003 -0.00008 0.00007 0.00001 -0.00007 -0.00007 0.00008 -0.00001 0.00026 0.00032 -0.00001 -0.00021 -0.00015 -0.00015 0.00006 0.00010 0.00003 -0.00002 -0.00011 -0.00003 -0.00251 -0.00244 -0.00228 -0.00006 -0.00079 0.00000 -0.00074 -0.00006 -0.00079 -0.00079 -0.00111 0.00003 -0.00029 0.00048 0.00049 -0.00028 -0.00027 0.00010 -0.00003 0.00041 0.00027 -0.00001 -0.00048 0.00004 -0.00034 -0.00081 -0.00029 0.00040 0.00039 0.00022 0.00021 -0.00028 -0.00044 -0.00011 -0.00026 0.00013 -0.00003 0.00013 -0.00005 -0.00021 -0.00005 0.00002 0.00018 0.00017 0.00032 -0.00012 -0.00008 0.00020 0.00014 0.00007 0.00007 -0.00001 -0.00010 0.00011 -0.00003 0.00015 -0.00018 0.00013 0.00000 0.00004 -0.00010 0.00002 -0.00002 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00024 0.00036 -0.00029 -0.00025 -0.00015 -0.00010 0.00010 0.00000 0.00010 -0.00026 0.00015 0.00006 -0.00014 0.00007 -0.00008 -0.00012 0.00020 -0.00010 -0.00008 0.00018 0.00002 -0.00003 0.00001 0.00031 0.00030 0.00031 -0.00022 -0.00020 -0.00040 0.00006 -0.00011 -0.00006 0.00000 0.00003 0.00005 0.00364 0.00324 0.00343 -0.00064 -0.00037 -0.00061 -0.00035 -0.00061 -0.00035 -0.00036 -0.00098 -0.00065 -0.00128 0.00035 -0.00041 0.00063 -0.00014 0.00026 0.00016 0.00086 0.00075 0.00153 0.00106 0.00199 0.00088 0.00041 0.00134 -0.00018 0.00059 0.00033 0.00111 -0.00018 0.00015 -0.00069 -0.00036 -0.00180 -0.00170 -0.00181 -0.00127 -0.00118 -0.00128 0.00013 -0.00020 0.00023 -0.00010 -0.00094 -0.00019 0.00070 0.00019 0.00006 -0.00028 0.00003 -0.00010 0.00022 -0.00002 0.00029 -0.00013 0.00011 0.00004 0.00004 -0.00011 0.00002 0.00000 0.00011 0.00004 0.00002 0.00003 -0.00016 -0.00023 0.00075 0.00048 -0.00023 -0.00055 -0.00040 -0.00005 0.00023 -0.00017 0.00017 -0.00035 0.00016 0.00006 -0.00014 0.00008 0.00002 -0.00015 0.00012 -0.00003 -0.00008 0.00011 -0.00005 0.00005 0.00000 0.00056 0.00063 0.00030 -0.00043 -0.00034 -0.00055 0.00012 -0.00001 -0.00003 -0.00001 -0.00008 0.00002 0.00113 0.00080 0.00115 -0.00070 -0.00116 -0.00062 -0.00108 -0.00067 -0.00113 -0.00115 -0.00209 -0.00063 -0.00157 0.00083 0.00008 0.00035 -0.00041 0.00037 0.00012 0.00126 0.00102 0.00152 0.00059 0.00203 0.00053 -0.00039 0.00105 0.00022 0.00098 0.00055 0.00132 -0.00046 -0.00029 -0.00080 -0.00063 -0.00167 -0.00173 -0.00168 -0.00132 -0.00138 -0.00133 0.00016 -0.00002 0.00040 0.00023 4.23428 4.25528 3.52787 3.05481 3.05431 3.57244 1.89267 2.67406 2.64772 2.69139 2.83391 2.67832 2.68551 2.82690 2.07125 2.65563 2.07053 2.07082 2.07204 2.07574 2.07643 2.07570 1.91255 1.87640 1.65106 2.09141 1.90504 1.97504 1.87624 2.11610 1.98992 2.17706 2.00834 2.17959 2.09494 2.06445 2.10388 2.11456 2.07468 2.09180 2.11670 2.12712 2.06268 2.09331 2.11470 2.08180 2.08666 1.94625 1.81146 1.79821 2.00197 1.95245 1.93781 1.95614 1.79703 1.79911 1.97765 1.98209 1.93515 1.16655 -1.13284 3.12491 1.20945 -1.91775 -3.10898 0.04701 -0.73253 2.42346 -3.12186 -0.00768 0.00373 3.11791 3.12866 -0.01663 0.00205 3.13993 -0.00537 -3.13388 -3.12099 0.03369 1.83347 -0.21907 -2.44623 -1.33681 2.89383 0.66668 -0.00622 3.13913 -3.12190 0.02345 0.00466 3.13867 3.12017 -0.02900 -1.60134 2.65728 0.42883 1.56692 -0.45764 -2.68610 0.00135 -3.13265 3.12963 -0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000087 0.006282 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.566070e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 13 14 4 5 6 7 22 8 10 11 13 10 12 14 15 12 16 17 18 19 20 21 2.2412 2.2519 1.8665 1.6164 1.6162 1.8906 1.0015 1.4151 1.401 1.4242 1.4995 1.4174 1.4211 1.4959 1.096 1.4054 1.0957 1.0958 1.0964 1.0984 1.0988 1.0984 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 4 4 4 5 5 6 3 3 3 8 7 7 11 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 8 8 18 2 2 2 9 9 20 3 3 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 6 7 7 22 8 10 10 11 13 13 12 14 14 9 15 15 12 16 16 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 109.5899 107.5232 94.556 119.8014 109.1645 113.1927 107.5238 121.2468 114.001 124.7462 115.0595 124.9013 120.022 118.2805 120.5518 121.1511 118.8694 119.8596 121.2708 121.8768 118.1873 119.9315 121.166 119.2754 119.557 111.4793 103.7531 103.0127 114.7292 111.8869 111.0598 112.072 102.9627 103.083 113.3114 113.5696 110.875 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 5 6 7 4 4 5 5 6 6 3 3 10 10 3 3 8 8 7 7 13 13 7 7 7 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 8 8 16 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 4 4 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 12 12 12 22 22 22 8 10 8 10 8 10 11 13 11 13 9 15 9 15 12 16 12 16 1 18 19 1 18 19 7 15 7 15 11 17 11 17 2 20 21 2 20 21 9 17 9 66.7736 -64.9525 178.9781 69.3362 -109.8125 -178.096 2.7553 -41.9326 138.9187 -178.8035 -0.3207 0.2499 178.7327 179.2116 -0.9576 0.0974 179.9283 -0.3288 -179.5651 -178.8917 1.8719 104.9634 -12.5856 -140.2748 -76.6239 165.8271 38.1379 -0.3689 179.8028 -178.9035 1.2682 0.2931 179.8489 178.8185 -1.6257 -91.6542 152.3503 24.6664 89.8537 -26.1417 -153.8256 0.0682 -179.4864 179.2915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX 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2.782484 2.699091 4.397499 2.499926 2.782712 2.196836 4.966144 4.177078 3.467934 4.657528 1.096415 6.440177 4.855199 3.775681 5.604030 0.000000 2.708875 7.686310 4.213106 3.925822 5.756995 4.208763 3.405331 2.164007 4.887569 4.596527 2.730351 4.099225 1.098414 6.351526 5.525814 2.544488 4.800479 1.809465 0.000000 7.573836 2.718176 6.178098 6.702588 6.190991 7.413776 4.572845 4.922044 2.178531 3.423319 4.104349 2.720413 6.387076 1.098792 3.779132 4.805982 2.516964 7.036991 6.689058 0.000000 7.711845 2.719805 5.270699 5.936451 4.878473 6.645376 4.083733 4.928635 2.181344 2.705948 4.612975 3.438073 6.407090 1.098400 2.526604 5.565253 3.768062 6.807445 6.924578 1.809405 0.000000 5.881526 8.408997 2.369102 1.001546 3.070565 3.014732 3.665721 4.257215 5.757120 4.539217 5.523659 6.152768 4.140412 6.884556 4.552310 6.223677 7.195341 3.290692 4.675809 7.609876 6.720798 0.000000 0.3618946 0.1113200 0.0940576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5253 NPrTT= 25487 LenC2= 4964 LenP2D= 16360. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 6.49D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -954.733538597423 -954.723112596410 0.010426001013 -955.084169291850 -0.361056695441 -955.127695528825 -0.043526236975 -955.226620773899 -0.098925245074 -955.232962943172 -0.006342169273 -955.235513418233 -0.002550475061 -955.235713619224 -0.000200200991 -955.235746676275 -0.000033057051 -955.235749640496 -0.000002964221 -955.235749838043 -0.000000197547 -955.235749871723 -0.000000033680 -955.235749874313 -0.000000002590 -955.235749874847 -0.000000000534 -955.235749874903 -0.000000000056 -955.235749874896 0.000000000007 -955.235749875 16 9.375644691550e+02 -4.206264325905e+03 1.328693869026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502493. IVT= 103254 IEndB= 103254 NGot= 402653184 MDV= 306479340 LenX= 306479340 LenY= 306451343 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.11345111e+00 6.13307188e-01 1.65275169e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 53 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007405028 0.006469762 -0.019835308 -0.011541136 -0.002119822 -0.015803178 -0.079437589 0.006554071 0.072650675 -0.048333165 -0.024503322 0.033037425 0.002104312 -0.089059775 -0.183972880 0.159966941 0.074997764 0.066006258 -0.056029016 0.029869640 0.008057073 0.006634108 0.007429166 0.005645275 0.001772778 0.002702107 0.001989113 -0.001345259 -0.012990146 -0.002002681 0.001399828 0.002631431 -0.000640852 -0.007860614 0.002282933 0.001480624 0.023124186 0.003645145 0.025655626 -0.005756601 -0.007720646 0.018898900 0.000794418 0.001771233 0.000870748 0.002447495 0.001920550 0.000186716 -0.001912249 0.000821333 0.000742840 -0.010878880 0.003534009 -0.008025018 -0.005754706 0.000411944 -0.004735289 0.000860051 0.001515105 -0.002949339 0.001502805 0.001246769 -0.002921633 0.020837264 -0.011409249 0.005664904 0.183972880 0.039105838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.323196731248 -955.323219909340 -0.000023178091 -955.323205949045 0.000013960295 -955.323220682375 -0.000014733330 -955.323221416446 -0.000000734072 -955.323221478068 -0.000000061622 -955.323221487010 -0.000000008942 -955.323221488185 -0.000000001176 -955.323221488506 -0.000000000321 -955.323221488518 -0.000000000011 -955.323221488509 0.000000000008 -955.323221489 11 9.357657157519e+02 -4.119030603545e+03 1.286539835154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502493. IVT= 103254 IEndB= 103254 NGot= 402653184 MDV= 306479340 LenX= 306479340 LenY= 306451343 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -88.335100 -18.817228 -18.800142 -18.799371 -9.992422 -9.979646 -9.973436 -9.969063 -9.968356 -9.959569 -9.953730 -9.953400 -7.925608 -5.945225 -5.944305 -5.942678 -1.018585 -0.932727 -0.915853 -0.841715 -0.774744 -0.744789 -0.713611 -0.675469 -0.657674 -0.622936 -0.595993 -0.590158 -0.560392 -0.500679 -0.492154 -0.481425 -0.464812 -0.436018 -0.429255 -0.418877 -0.415024 -0.399928 -0.388710 -0.384797 -0.369357 -0.362227 -0.355045 -0.328370 -0.300204 -0.292307 -0.282057 -0.278056 -0.270411 -0.261268 -0.260868 -0.239246 -0.239193 -0.233847 -0.231885 -0.137694 -0.126005 -0.100633 -0.088781 -0.066674 -0.041874 -0.020959 -0.001558 0.024754 0.027883 0.032462 0.034458 0.039947 0.051367 0.055488 0.073272 0.087849 0.102073 0.111652 0.122397 0.127095 0.135001 0.139860 0.150525 0.171371 0.192603 0.217769 0.228070 0.236503 0.243448 0.260318 0.275790 0.284917 0.305508 0.309360 0.324433 0.333445 0.336723 0.342349 0.355015 0.367279 0.377280 0.381137 0.386125 0.402266 0.417943 0.420942 0.439803 0.475024 0.491496 0.512492 0.521465 0.544907 0.572558 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|21 H 1S|2S|22 H 1S|2S 1.03849 0.95559 1.04517 0.96986 0.80302 0.83582 0.71090 0.47687 0.03598 0.03566 0.02304 1.03874 0.95532 1.00040 1.06382 0.75375 0.77398 0.85438 0.41223 0.03449 0.03764 0.01926 0.74108 1.22731 0.97851 1.00439 1.15717 0.57812 1.79749 1.79732 1.79486 0.20874 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0.50379 0.16819 0.50774 0.18742 0.50831 0.19098 0.50827 0.18506 0.47309 0.14244 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 I I S O O O C C C C C C C C H H H H H H H H 0.069603 0.055997 0.954841 -0.569988 -0.495997 -0.474496 -0.222509 0.571854 0.550262 -0.373881 -0.283725 -0.349981 -0.924545 -0.940757 0.302238 0.257173 0.249195 0.328021 0.304838 0.300712 0.306671 0.384473 0.00000 -8.50469916e-01 8.09287051e-01 1.76101414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1617 2.0570 4.4761 5.3795 -119.7753 -120.4682 -121.9165 -3.8327 2.6028 -1.2407 0.9447 0.2518 -1.1965 -3.8327 2.6028 -1.2407 82.1177 -43.5008 100.6997 17.2385 -37.1825 95.1595 21.0591 -18.8405 61.6793 -11.9192 -5207.6420 -2303.2094 -918.1968 -480.5995 -207.2094 -391.8189 116.5907 -196.8698 120.0877 -1176.3638 -938.1009 -491.1902 -8.9781 -63.5984 -110.0813 0 -955.3232215 4.75E-9 1.581E-4 0.7023602,0.1872049,-0.8895651,-2.8495099,1.9350942,-0.9224078 C01 [X(C8H8I2O3S1)] -0.8504699 0.8092871 1.7610141 @ -0.000040579 -0.000123882 0.000185867 0.000030276 0.000019513 0.000133770 0.000078028 0.000186814 0.000392619 0.000009572 0.000056433 -0.000270763 -0.000269945 -0.000255635 -0.000092779 0.000303673 0.000108388 -0.000162972 0.000136530 -0.000013714 -0.000032649 -0.000408054 -0.000163485 0.000111535 0.000272433 -0.000007766 0.000005998 -0.000284748 0.000018756 0.000123483 -0.000013310 -0.000011507 0.000029028 0.000017306 0.000079982 -0.000047078 0.000317136 0.000348198 -0.000479666 -0.000252284 -0.000052327 -0.000242895 0.000026414 -0.000012776 -0.000028775 0.000017055 0.000003090 0.000015000 -0.000006139 -0.000013621 0.000014926 -0.000002713 -0.000050147 0.000091329 -0.000041037 -0.000049967 0.000093476 0.000033783 -0.000026773 0.000109561 0.000049146 -0.000027198 0.000001581 0.000027456 -0.000012376 0.000049405 429.95773999999983 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22IISOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000256309 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8I2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.95773999999983 0 1 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22IISOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9957.inp" -scrdir="/scratch/" chk=000256309-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 000256309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 127 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000486 0.000149 0.080765 0.021617 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.931707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.4018110886 166 370 166 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 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 0 429.95773999999983 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22IISOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.628453 0.000000 4.622794 6.410949 0.000000 5.273756 7.588768 1.866495 0.000000 6.077250 6.161930 1.616434 2.849529 0.000000 3.860375 7.344277 1.616239 2.812942 2.796771 0.000000 4.091691 5.089545 1.890600 2.760215 2.862464 2.931448 0.000000 3.119682 5.653771 2.890064 3.320521 4.176513 3.410534 1.415103 0.000000 5.624222 3.136952 4.118008 4.826631 4.405958 5.260180 2.426774 2.892919 0.000000 5.250065 3.920630 2.773431 3.676897 3.002037 4.037679 1.400998 2.495035 1.417374 0.000000 3.725255 5.100772 4.176270 4.543345 5.250635 4.786981 2.395465 1.424230 2.462010 2.820267 0.000000 4.953094 3.910284 4.654412 5.161983 5.345537 5.545030 2.767196 2.473354 1.421055 2.436580 1.405357 0.000000 2.241179 7.079046 3.276648 3.377157 4.834250 3.197830 2.584405 1.499483 4.391810 3.886215 2.532570 3.835987 0.000000 7.043895 2.251899 5.290627 6.011079 5.198554 6.526532 3.804162 4.388680 1.495908 2.530260 3.834379 2.540955 5.887333 0.000000 6.077619 3.973902 2.824638 3.845327 2.431257 4.209285 2.166359 3.470770 2.196137 1.096035 3.915791 3.444095 4.750585 2.769198 0.000000 3.584614 5.862389 5.054871 5.269700 6.252631 5.459174 3.392522 2.168667 3.451331 3.915893 1.095665 2.170741 2.712727 4.710431 5.011417 0.000000 5.635820 3.919054 5.750020 6.198754 6.396094 6.612523 3.862988 3.457813 2.177899 3.430262 2.166850 1.095831 4.699148 2.750128 4.355910 2.492623 0.000000 2.719078 7.670525 2.782484 2.699091 4.397499 2.499927 2.782713 2.196836 4.966144 4.177077 3.467934 4.657527 1.096414 6.440176 4.855199 3.775681 5.604030 0.000000 2.708875 7.686311 4.213106 3.925822 5.756995 4.208764 3.405332 2.164008 4.887570 4.596527 2.730351 4.099225 1.098414 6.351526 5.525814 2.544488 4.800479 1.809465 0.000000 7.573835 2.718176 6.178098 6.702588 6.190991 7.413777 4.572845 4.922044 2.178531 3.423320 4.104349 2.720413 6.387076 1.098792 3.779132 4.805981 2.516964 7.036991 6.689058 0.000000 7.711845 2.719806 5.270699 5.936452 4.878473 6.645377 4.083733 4.928636 2.181344 2.705949 4.612975 3.438074 6.407091 1.098401 2.526604 5.565253 3.768062 6.807445 6.924578 1.809405 0.000000 5.881526 8.408997 2.369101 1.001546 3.070565 3.014732 3.665722 4.257216 5.757120 4.539216 5.523659 6.152768 4.140412 6.884556 4.552310 6.223677 7.195341 3.290692 4.675809 7.609876 6.720797 0.000000 C8H8I2O3S 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 0 429.95773999999983 AuxInfo=1/0/N:12,11,10,14,13,9,8,7,2,1,4,5,6,3/E:(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,12.1,13.1/rA:22IISOO1O1C3C3C3C3C3C3CCHHHHHHHH/rB:;;s3;s3;s3;s3;s7;;s7s9;s8;s9s11;s1s8;s2s9;s10;s11;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3618946 0.1113200 0.0940576 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= 5253 NPrTT= 25487 LenC2= 4964 LenP2D= 16360. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 166 RedAO= T EigKep= 6.49D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -954.775384532494 -954.467775546431 0.307608986063 -954.701732815205 -0.233957268774 -954.262521084187 0.439211731018 -955.311848933295 -1.049327849107 -955.261916438574 0.049932494721 -955.283893912702 -0.021977474128 -955.320083706921 -0.036189794219 -955.323202208019 -0.003118501097 -955.323335977292 -0.000133769273 -955.323343555456 -0.000007578164 -955.323345058145 -0.000001502689 -955.323345456426 -0.000000398281 -955.323345502317 -0.000000045890 -955.323345506566 -0.000000004249 -955.323345507136 -0.000000000570 -955.323345507236 -0.000000000100 -955.323345507257 -0.000000000021 -955.323345507 18 9.357656654894e+02 -4.119030367178e+03 1.286539545092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502761. IVT= 103522 IEndB= 103522 NGot= 402653184 MDV= 306479072 LenX= 306479072 LenY= 306451075 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652794 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406112. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.85D-15 1.45D-09 XBig12= 6.31D+02 1.28D+01. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.85D-15 1.45D-09 XBig12= 2.98D+02 3.75D+00. 66 vectors produced by pass 2 Test12= 8.85D-15 1.45D-09 XBig12= 1.15D+00 2.24D-01. 66 vectors produced by pass 3 Test12= 8.85D-15 1.45D-09 XBig12= 8.66D-04 3.58D-03. 56 vectors produced by pass 4 Test12= 8.85D-15 1.45D-09 XBig12= 2.12D-07 5.06D-05. 8 vectors produced by pass 5 Test12= 8.85D-15 1.45D-09 XBig12= 2.04D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.45D-09 XBig12= 3.88D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.603 0.891 161.251 -1.054 6.165 131.811 453.303 41.020 316.333 -5.533 20.632 304.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1058.200S 2018-02-24T12:43:54.000+01:00 -88.33511 -18.81723 -18.80016 -18.79937 -9.99242 -9.97964 -9.97344 -9.96906 -9.96835 -9.95957 -9.95373 -9.95340 -7.92561 -5.94523 -5.94431 -5.94269 -1.01859 -0.93273 -0.91586 -0.84171 -0.77474 -0.74479 -0.71361 -0.67547 -0.65768 -0.62294 -0.59600 -0.59016 -0.56039 -0.50068 -0.49216 -0.48143 -0.46481 -0.43602 -0.42926 -0.41888 -0.41502 -0.39993 -0.38871 -0.38480 -0.36936 -0.36223 -0.35505 -0.32837 -0.30021 -0.29231 -0.28206 -0.27806 -0.27041 -0.26127 -0.26087 -0.23927 -0.23921 -0.23387 -0.23188 -0.13770 -0.12601 -0.10064 -0.08878 -0.06668 -0.04188 -0.02096 -0.00158 0.02475 0.02787 0.03233 0.03444 0.03995 0.05137 0.05547 0.07328 0.08784 0.10207 0.11165 0.12240 0.12709 0.13500 0.13986 0.15053 0.17138 0.19261 0.21777 0.22805 0.23650 0.24347 0.26030 0.27580 0.28492 0.30554 0.30937 0.32445 0.33345 0.33673 0.34233 0.35502 0.36734 0.37726 0.38117 0.38610 0.40226 0.41793 0.42096 0.43980 0.47502 0.49149 0.51248 0.52146 0.54491 0.57257 0.57994 0.59442 0.61985 0.62796 0.63331 0.66795 0.67901 0.71096 0.71519 0.72186 0.73369 0.74116 0.75630 0.76188 0.78302 0.78818 0.79468 0.82386 0.84175 0.85300 0.88187 0.91478 0.94070 0.94811 0.96525 1.01892 1.04193 1.04843 1.08105 1.09981 1.11076 1.14361 1.19673 1.22377 1.25452 1.29552 1.38884 1.40894 1.58681 5.00050 5.04213 5.08081 7.32782 11.98410 12.42004 22.25264 22.48300 22.52544 22.55617 22.58653 22.63971 22.65242 22.74902 41.33860 41.39627 41.43742 191.56631 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 I I S O O O C C C C C C C C H H H H H H H H 0.069562 0.055940 0.954768 -0.569955 -0.495949 -0.474466 -0.222696 0.571947 0.550271 -0.373762 -0.283690 -0.350014 -0.924452 -0.940728 0.302202 0.257150 0.249217 0.327991 0.304804 0.300706 0.306680 0.384475 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 I I S O O O C C C C C C C C 0.069562 0.055940 0.954768 -0.185480 -0.495949 -0.474466 -0.222696 0.571947 0.550271 -0.071561 -0.026540 -0.100797 -0.291657 -0.333342 0.00000 4.05477740e-01 -2.76615864e-01 2.05894426e+00 2.37602884e+02 8.90581970e-01 1.61250725e+02 -1.05410033e+00 6.16542385e+00 1.31810607e+02 -5.3214 -0.0006 0.0011 0.0013 4.9772 5.8218 23.7414 29.2580 31.8522 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 23.6977 29.0028 31.8210 41.1246 88.7520 106.5745 127.2265 148.8760 189.2159 220.0371 230.6195 257.8631 290.7191 310.5554 324.7060 329.2598 407.0739 420.2229 440.8206 466.3425 492.7191 525.1123 551.8135 631.5368 661.4635 732.3387 764.8039 825.8992 833.7419 840.9372 855.1956 866.5185 927.4348 965.7917 980.7824 1013.8480 1045.3948 1077.9214 1108.9070 1166.9048 1177.9829 1179.3244 1220.2189 1237.1546 1286.6315 1371.6869 1410.6365 1457.7266 1462.9902 1488.1707 1550.9354 1613.5277 3073.2627 3082.2087 3136.2489 3142.5288 3156.7884 3158.0688 3171.9202 3482.3350 18.0064 11.5086 12.7269 10.2920 7.7119 5.4983 9.5558 6.6243 2.4869 5.1197 4.2434 2.7082 2.9375 3.4423 5.1180 7.7063 5.0615 4.4740 4.1756 4.7992 6.4490 6.6012 8.7808 3.6370 7.0407 3.8435 4.5503 1.7195 4.7774 1.5752 1.5200 4.1321 1.4385 13.6102 1.3968 2.9122 1.2016 1.3136 1.0988 1.1725 1.2147 1.1841 1.6445 5.4197 1.3970 3.6741 4.0445 1.1248 1.1179 3.0984 6.6386 6.9753 1.0575 1.0585 1.0881 1.0925 1.0999 1.1082 1.1093 1.0662 0.0060 0.0057 0.0076 0.0103 0.0358 0.0368 0.0911 0.0865 0.0525 0.1460 0.1330 0.1061 0.1463 0.1956 0.3179 0.4922 0.4942 0.4655 0.4781 0.6149 0.9224 1.0725 1.5753 0.8547 1.8150 1.2145 1.5682 0.6910 1.9566 0.6563 0.6550 1.8280 0.7290 7.4797 0.7917 1.7637 0.7737 0.8992 0.7961 0.9407 0.9931 0.9703 1.4426 4.8874 1.3625 4.0730 4.7419 1.4082 1.4097 4.0429 9.4084 10.6995 5.8848 5.9248 6.3060 6.3565 6.4577 6.5118 6.5758 7.6177 0.1614 0.3731 0.3161 0.0827 2.5993 0.7957 0.2201 3.4459 17.8051 16.2976 7.5761 21.9605 30.7162 61.5876 10.8556 10.5494 27.8306 0.1447 56.0252 0.7949 26.6254 58.6023 130.0254 14.7675 3.8375 4.1711 27.5955 3.3595 48.2127 14.0940 19.3853 6.0986 14.2670 92.0758 0.1806 6.7292 69.6330 9.9869 1.0233 4.1180 37.7677 31.4861 29.1379 3.8590 0.1185 9.6248 9.4165 6.1097 9.0190 14.0360 1.8722 1.1855 7.7260 3.6421 5.1570 7.8917 6.6135 2.8033 1.7860 48.2111 53 53 16 8 8 8 6 6 6 6 6 6 6 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