Gaussian 09 GINC-KIMIK2098 CBGUSER 000004077 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.14959999999996 -1 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12927.inp" -scrdir="/scratch/" chk=000004077.chk nprocshared=8 mem=21GB #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 000004077 1 2 3 4 5 6 7 8 9 10 11 12 32 32 16 16 16 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 6 6 6 7 7 3 4 5 6 7 12 7 8 9 10 11 1.4618 1.462 1.4619 1.7665 1.8138 1.3412 1.5173 1.0959 1.0958 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 7 1 1 1 7 7 8 2 2 2 6 6 10 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 12 7 8 9 8 9 9 6 10 11 10 11 11 114.9886 114.9958 103.1472 114.9873 103.1399 103.1359 96.6593 110.9681 107.0098 107.1322 111.4518 111.4403 108.6333 110.4966 107.9474 108.2281 111.2425 111.242 107.5464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 12 12 12 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 6 10 11 2 10 11 2 10 11 2 10 11 59.9971 -178.2129 -61.8572 179.9971 -58.213 58.1427 -60.009 61.7809 178.1366 62.0764 -176.0755 -59.9518 178.6727 58.7875 -61.0894 59.5171 -60.3681 179.755 -62.025 178.0898 58.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 1830 NPrTT= 8675 LenC2= 1714 LenP2D= 5866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.18D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00457 0.00740 0.04453 0.04483 0.04818 0.05727 0.08059 0.10956 0.11071 0.11471 0.11995 0.13945 0.16209 0.19975 0.21807 0.22569 0.25006 0.25029 0.25537 0.26013 0.28895 0.30791 0.33832 0.34159 0.34383 0.34707 0.44847 0.90389 0.90861 RFO step: Lambda=-7.22976183D-07. 1 2 3 0.00364351 0.00000937 0.00000000 0.00000776 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.12397 3.11457 3.12261 3.74309 3.63825 2.61961 2.85779 2.07953 2.08233 2.08375 2.08154 2.01148 2.00100 1.79266 2.01477 1.80445 1.79453 1.67289 1.88302 1.81347 1.79962 1.99372 1.99817 1.95318 1.97928 1.81945 1.88465 1.93144 1.93837 1.90586 1.05765 -3.10296 -1.06277 -3.12746 -1.00489 1.03530 -1.02499 1.09758 3.13777 1.07462 -3.10652 -1.08113 3.12253 1.08516 -1.03462 1.11588 -0.92149 -3.04127 -1.16859 3.07723 0.95745 0.00034 0.00002 0.00034 -0.00004 0.00002 0.00012 0.00024 0.00003 0.00001 0.00004 0.00012 0.00002 0.00004 -0.00003 0.00002 -0.00004 -0.00003 -0.00004 0.00004 0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00006 -0.00003 0.00001 0.00006 -0.00007 -0.00002 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00007 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00005 0.00029 0.00023 0.00028 0.00008 0.00000 -0.00027 -0.00017 -0.00009 -0.00007 -0.00006 -0.00007 0.00000 0.00005 -0.00001 -0.00003 0.00004 -0.00006 -0.00005 -0.00006 -0.00035 -0.00035 0.00010 0.00014 0.00039 -0.00018 0.00006 0.00005 -0.00007 0.00010 0.00005 0.00042 0.00032 0.00047 0.00043 0.00033 0.00049 0.00039 0.00030 0.00045 0.00083 0.00069 0.00079 0.00062 0.00071 0.00062 0.00102 0.00111 0.00103 0.00022 0.00031 0.00023 0.00081 0.00036 0.00079 0.00030 0.00033 0.00050 0.00078 0.00004 0.00004 0.00020 0.00034 0.00001 0.00022 -0.00002 -0.00003 -0.00017 -0.00010 -0.00015 0.00028 0.00032 0.00000 -0.00049 -0.00005 0.00006 0.00030 0.00015 -0.00001 0.00068 -0.00074 -0.00036 0.00371 0.00344 0.00364 0.00365 0.00338 0.00358 0.00351 0.00325 0.00344 -0.00933 -0.00823 -0.00857 0.00351 0.00267 0.00316 0.00321 0.00237 0.00286 0.00366 0.00282 0.00331 0.00110 0.00060 0.00106 0.00038 0.00033 0.00023 0.00060 -0.00004 -0.00003 0.00013 0.00026 0.00002 0.00027 -0.00003 -0.00006 -0.00013 -0.00015 -0.00019 0.00022 -0.00002 -0.00036 -0.00040 0.00008 0.00045 0.00012 0.00021 0.00003 0.00061 -0.00064 -0.00031 0.00413 0.00376 0.00411 0.00408 0.00372 0.00406 0.00390 0.00354 0.00389 -0.00849 -0.00754 -0.00778 0.00413 0.00337 0.00378 0.00424 0.00348 0.00389 0.00388 0.00312 0.00353 3.12507 3.11517 3.12368 3.74347 3.63858 2.61984 2.85840 2.07949 2.08231 2.08389 2.08181 2.01150 2.00126 1.79263 2.01472 1.80432 1.79438 1.67270 1.88325 1.81345 1.79926 1.99332 1.99825 1.95363 1.97940 1.81965 1.88468 1.93206 1.93773 1.90555 1.06178 -3.09919 -1.05866 -3.12338 -1.00117 1.03936 -1.02109 1.10112 -3.14153 1.06613 -3.11406 -1.08891 3.12666 1.08853 -1.03084 1.12012 -0.91801 -3.03738 -1.16471 3.08035 0.96098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000085 0.009498 0.003641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525557e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 6 6 6 7 7 3 4 5 6 7 12 7 8 9 10 11 1.6531 1.6482 1.6524 1.9808 1.9253 1.3862 1.5123 1.1004 1.1019 1.1027 1.1015 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 4 4 5 7 1 1 1 7 7 8 2 2 2 6 6 10 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 12 7 8 9 8 9 9 6 10 11 10 11 11 115.2493 114.6487 102.712 115.4381 103.3875 102.8192 95.8496 107.8893 103.9042 103.1106 114.2316 114.4866 111.909 113.4042 104.2466 107.9822 110.6636 111.0602 109.1977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 3 4 4 4 5 5 5 12 12 12 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 6 10 11 2 10 11 2 10 11 2 10 60.599 -177.7864 -60.8925 -179.1905 -57.5759 59.3181 -58.7278 62.8868 -180.2193 61.5711 -177.9904 -61.9441 178.9077 62.1748 -59.2795 63.9351 -52.7977 -174.2521 -66.9551 176.312 -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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 136.14959999999996 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.354925 0.000000 1.461810 4.684541 0.000000 1.461965 5.275930 2.465730 0.000000 1.461862 4.663616 2.465742 2.465756 0.000000 1.766538 2.742198 2.536193 2.536180 2.536034 0.000000 2.709483 1.813838 2.999490 3.879184 2.999400 1.517327 0.000000 2.335439 2.947504 3.458485 2.721602 2.750865 1.095887 2.172440 0.000000 2.337096 2.969687 2.753555 2.722927 3.459392 1.095837 2.172259 1.780234 0.000000 2.915425 2.389781 3.357965 4.191144 2.640768 2.168699 1.094390 2.531700 3.084973 0.000000 2.935440 2.393692 2.660942 4.203387 3.388822 2.168742 1.094456 3.085356 2.518202 1.765706 0.000000 4.510142 1.341202 4.632613 5.246001 5.198713 2.876573 2.377615 3.272689 2.584664 3.308534 2.610069 0.000000 4.5430982 0.8841608 0.8761912 -9.79982 -9.76163 -7.73671 -7.56655 -5.75508 -5.75506 -5.75193 -5.58975 -5.58444 -5.57498 -0.91225 -0.75169 -0.75093 -0.62999 -0.54648 -0.44697 -0.35410 -0.30771 -0.28125 -0.26740 -0.23687 -0.22594 -0.20841 -0.19300 -0.17497 -0.09718 -0.08738 -0.08669 -0.06115 -0.06047 -0.05449 -0.02642 0.12640 0.15639 0.22417 0.23699 0.24989 0.26988 0.28729 0.29433 0.30453 0.36037 0.38114 0.38224 0.40560 0.45289 0.47152 0.48469 0.54755 0.59415 0.61561 0.66381 0.68014 0.71659 0.73588 0.75853 0.77442 0.78647 0.78791 0.87014 0.92798 0.93550 0.95714 0.96111 0.96691 0.97382 1.04459 1.08605 1.10967 1.20587 1.21918 1.30063 1.36931 1.65079 1.69941 1.85725 5.22858 5.23899 5.26330 5.27497 5.30529 5.31497 7.36007 7.51370 22.65094 22.76974 41.70886 41.72644 41.75042 191.57862 191.76078 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 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 -88.13372 -87.96185 -18.54015 -18.53983 -18.53904 -9.79982 -9.76163 -7.73671 -7.56655 -5.75508 -5.75506 -5.75193 -5.58975 -5.58444 -5.57498 -0.91225 -0.75169 -0.75093 -0.62999 -0.54648 -0.44697 -0.35410 -0.30771 -0.28125 -0.26740 -0.23687 -0.22594 -0.20841 -0.19300 -0.17497 -0.09718 -0.08738 -0.08669 -0.06115 -0.06047 -0.05449 -0.02642 0.12640 0.15639 0.22417 0.23699 0.24989 0.26988 0.28729 0.29433 0.30453 0.36037 0.38114 0.38224 0.40560 0.45289 0.47152 0.48469 0.54755 0.59415 0.61561 0.66381 0.68014 0.71659 0.73588 0.75853 0.77442 0.78647 0.78791 0.87014 0.92798 0.93550 0.95714 0.96111 0.96691 0.97382 1.04459 1.08605 1.10967 1.20587 1.21918 1.30063 1.36931 1.65079 1.69941 1.85725 5.22858 5.23899 5.26330 5.27497 5.30529 5.31497 7.36007 7.51370 22.65094 22.76974 41.70886 41.72644 41.75042 191.57862 191.76078 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00001 0.00002 -0.00001 -0.00013 0.00000 0.00000 0.00000 0.02596 -0.00002 0.00022 0.00047 -0.00399 -0.00597 0.01489 0.00169 0.01409 -0.00367 0.00072 -0.00019 -0.00054 0.00063 -0.00116 -0.00122 -0.00003 -0.00018 0.00023 -0.00002 -0.00017 0.00001 -0.00046 -0.00348 -0.00424 0.01909 -0.00421 0.01041 -0.00044 0.00022 0.00162 0.00068 0.00937 0.00008 0.00117 -0.00194 0.00209 0.00736 0.00613 -0.01541 -0.00939 0.00164 0.00023 0.00022 0.00294 -0.00377 0.00244 0.00130 -0.00068 0.00848 0.00261 0.00034 0.00398 -0.00002 0.00187 0.00282 0.00595 0.00572 0.01008 -0.00595 0.00050 0.00024 0.00208 0.00002 -0.00120 -0.00656 0.00063 -0.00550 0.00045 0.00051 0.00005 -0.00146 0.08684 -0.06498 -0.00070 -0.00024 0.00000 0.00022 -0.00201 -1.19866 0.93589 0.67074 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 -0.32342 -0.00002 0.00006 -0.00002 -0.00040 0.00000 0.00000 0.00000 0.07742 -0.00006 0.00066 0.00139 -0.01199 -0.01793 0.04475 0.00509 0.04224 -0.01096 0.00214 -0.00056 -0.00165 0.00192 -0.00351 -0.00375 -0.00011 -0.00057 0.00073 -0.00007 -0.00056 0.00005 -0.00128 -0.01058 -0.01307 0.05836 -0.01312 0.03152 -0.00135 0.00072 0.00479 0.00239 0.02800 0.00023 0.00348 -0.00585 0.00630 0.02178 0.01825 -0.04462 -0.02745 0.00475 0.00066 0.00062 0.00842 -0.01073 0.00614 0.00328 -0.00169 0.02364 0.00696 0.00099 0.01082 -0.00007 0.00521 0.00761 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74089 1.22762 0.97365 1.00806 1.18354 0.24413 1.79970 1.80043 1.80050 0.20869 0.20756 0.20745 0.74403 0.75745 0.75794 0.44621 0.33033 0.31515 0.74097 1.22748 0.97583 1.01057 1.05873 0.86700 1.79722 1.80476 1.79693 0.21163 0.21059 0.21122 0.67899 0.77506 0.68388 0.58272 0.81649 0.59768 1.13245 0.85923 0.94176 1.00020 1.22839 1.16020 1.04558 0.51612 0.43494 0.36010 1.13246 0.85921 0.94383 0.99698 1.15145 1.03373 1.24621 0.45093 0.36592 0.48869 1.13245 0.85923 0.94204 1.00052 1.22682 1.17569 1.03103 0.51573 0.44522 0.34846 1.17418 0.81407 0.72449 0.67652 0.88194 0.89792 0.95192 0.09792 0.16937 0.23456 1.17426 0.81423 0.71734 0.76969 0.78931 0.91160 0.98006 0.06857 0.15513 0.32522 0.50804 0.23976 0.51040 0.26082 0.50802 0.18872 0.51022 0.19669 0.51574 0.40662 5.6011 -0.9994 -0.9374 5.7663 -83.7825 -65.9278 -65.8657 -1.9336 -3.2312 1.6585 -11.9238 5.9309 5.9930 -1.9336 -3.2312 1.6585 -84.9270 10.6363 1.1549 -6.0551 8.5053 -9.1948 -4.2760 -6.9669 0.7331 5.0911 -1606.5492 -224.8786 -206.6621 -24.4740 -27.5968 16.4109 -0.6681 6.9314 -0.7463 -292.2890 -266.4379 -71.1848 16.3539 -1.1406 17.3397 0 0 0 0 0 0 0 0 0 0 0 0 136.14959999999996 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.654127 0.000000 1.653135 5.008963 0.000000 1.648160 5.736952 2.788138 0.000000 1.652417 4.977902 2.782416 2.790438 0.000000 1.980758 2.882136 2.845585 2.855096 2.847155 0.000000 2.837371 1.925278 3.206857 4.153067 3.188536 1.512280 0.000000 2.486351 3.164873 3.740440 2.962309 2.998322 1.100442 2.205449 0.000000 2.475443 3.195889 2.966456 2.964906 3.735278 1.101922 2.209664 1.824864 0.000000 3.016849 2.442843 3.582101 4.434010 2.754821 2.163278 1.102674 2.521167 3.113812 0.000000 2.993856 2.495881 2.754362 4.431358 3.512255 2.167372 1.101506 3.112028 2.543225 1.796662 0.000000 4.834041 1.386238 4.959766 5.724687 5.572552 3.019907 2.484424 3.489710 2.825430 3.384627 2.726189 0.000000 3.6968399 0.7637645 0.7593321 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 8675 LenC2= 1689 LenP2D= 5642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.91D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1099.82691903409 -1099.38057723154 0.446341802550 -1100.13661031358 -0.756033082046 -1100.28061207520 -0.144001761622 -1100.29212973378 -0.011517658581 -1100.29738743300 -0.005257699214 -1100.29792474834 -0.000537315343 -1100.29810199784 -0.000177249500 -1100.29810494118 -0.000002943335 -1100.29799074193 0.000114199245 -1100.29799076274 -0.000000020811 -1100.29799080434 -0.000000041598 -1100.29799085171 -0.000000047375 -1100.29799086370 -0.000000011990 -1100.29799086396 -0.000000000260 -1100.29799086398 -0.000000000013 -1100.29799086398 -0.000000000003 -1100.29799086 17 1.098921504898e+03 -3.597442232798e+03 9.100635112047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 2818572288 MDV= 2807683227 LenX= 2807683227 LenY= 2807673570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20365517e+00 -3.93200510e-01 -3.68785101e-01 1 2 3 4 5 6 7 8 9 10 11 12 16 16 8 8 8 6 6 1 1 1 1 1 0.060883728 -0.032770208 -0.001379655 0.038142772 0.000652637 0.021189870 -0.010650915 0.108110252 -0.154198258 -0.111305970 -0.147651452 -0.003879286 -0.007948244 0.098282617 0.159960072 0.052204309 -0.019484563 0.000661284 -0.017229988 0.004090234 -0.004919409 0.001609732 -0.002346790 0.003883479 0.000588374 -0.002793220 -0.005007597 -0.000299792 0.000697689 0.005725379 -0.004657661 0.003162480 -0.003689292 -0.001336346 -0.009949676 -0.018346586 0.159960072 0.056714640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.39809281610 -1100.39819252363 -0.000099707537 -1100.39818657841 0.000005945225 -1100.39819529186 -0.000008713448 -1100.39819535249 -0.000000060635 -1100.39807668159 0.000118670903 -1100.39807667504 0.000000006549 -1100.39807662631 0.000000048726 -1100.39807675242 -0.000000126110 -1100.39807678088 -0.000000028454 -1100.39807678216 -0.000000001282 -1100.39807678216 -0.000000000003 -1100.39807678216 0.000000000001 -1100.39807678217 -0.000000000007 -1100.39807678 14 1.096977458106e+03 -3.516972545106e+03 8.712409964046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 2818572288 MDV= 2807683227 LenX= 2807683227 LenY= 2807673570 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= 4656 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 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 -88.117447 -87.971312 -18.572042 -18.570491 -18.570156 -9.814134 -9.789971 -7.706544 -7.573043 -5.725774 -5.725664 -5.724035 -5.596345 -5.591689 -5.581721 -0.792858 -0.677833 -0.675521 -0.611799 -0.533678 -0.442194 -0.383124 -0.306746 -0.272845 -0.262029 -0.233705 -0.220202 -0.210407 -0.196552 -0.182759 -0.100256 -0.070094 -0.069923 -0.054480 -0.053160 -0.052334 -0.031544 0.092417 0.110604 0.123290 0.159895 0.207089 0.216054 0.231611 0.247244 0.280611 0.325771 0.342687 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2.720791 2.660713 2.666487 2.483317 2.784411 2.794561 2.733397 2.810402 2.712845 2.601785 2.553957 2.563606 3.088778 3.285418 2.770582 2.572074 2.843671 2.819118 4.840352 4.833746 4.863244 13.846090 13.852602 13.856751 13.881218 13.885671 13.872474 29.609757 29.680346 57.408837 57.382243 105.859036 105.857188 105.854916 495.028809 495.161064 1.096977458106D+03 PT219.400S 2017-04-12T00:27:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O C C H H H H H 1.246658 -0.047754 -0.678972 -0.669417 -0.677198 -0.622890 -0.705411 0.252205 0.228785 0.303264 0.293089 0.077641 -1.00000 -9.81413 -9.78997 -7.70654 -7.57304 -5.72577 -5.72566 -5.72404 -5.59634 -5.59169 -5.58172 -0.79286 -0.67783 -0.67552 -0.61180 -0.53368 -0.44219 -0.38312 -0.30675 -0.27285 -0.26203 -0.23370 -0.22020 -0.21041 -0.19655 -0.18276 -0.10026 -0.07009 -0.06992 -0.05448 -0.05316 -0.05233 -0.03154 0.09242 0.11060 0.12329 0.15989 0.20709 0.21605 0.23161 0.24724 0.28061 0.32577 0.34269 0.36986 0.39752 0.42528 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0.00142 -0.03021 -0.04116 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74107 1.22735 0.97748 1.00620 1.17354 0.48138 1.79666 1.79633 1.79623 0.21014 0.20869 0.20850 0.68374 0.69438 0.69454 0.49445 0.36115 0.34332 0.74102 1.22741 0.97677 1.01025 1.06366 0.88516 1.79455 1.80548 1.79623 0.21243 0.21079 0.21157 0.63840 0.77915 0.66978 0.59153 0.87272 0.61797 1.13281 0.85906 0.96584 1.01415 1.22083 1.11514 0.93751 0.55017 0.47775 0.38358 1.13282 0.85903 0.96776 1.01206 1.09193 0.94194 1.23895 0.47397 0.39098 0.53712 1.13282 0.85906 0.96609 1.01449 1.21938 1.12252 0.93137 0.54892 0.48108 0.37903 1.17441 0.81412 0.72562 0.70871 0.79520 0.87747 0.94504 0.11194 0.16871 0.23628 1.17438 0.81423 0.72069 0.76417 0.74182 0.90527 0.97497 0.07354 0.16183 0.29571 0.50675 0.24323 0.50763 0.25856 0.50527 0.20292 0.50609 0.20677 0.49508 0.42541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O C C H H H H H 1.104841 -0.104881 -0.656847 -0.646537 -0.654743 -0.557510 -0.626616 0.250022 0.233817 0.291803 0.287140 0.079512 -1.00000 2.35786987e+00 -5.91340322e-01 -3.52615945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9931 -1.5030 -0.8963 6.2434 -87.0589 -67.2595 -67.0374 -2.0611 -3.1689 1.5791 -13.2737 6.5258 6.7479 -2.0611 -3.1689 1.5791 -78.7428 3.4208 1.6247 -4.1910 6.2779 -9.9293 -1.1561 -10.3114 0.4023 5.0728 -1831.4192 -254.0367 -241.1629 -39.0496 -29.5127 13.9232 -1.3427 9.1471 -0.8488 -337.3377 -306.3636 -82.7177 18.5974 0.9730 18.3321 0 -1100.3980768 6.899E-9 1.332E-4 -9.8686432,4.8517734,5.0168699,-1.5323638,-2.3560263,1.1740194 C01 [X(C2H5O3S2)] 2.8492137 -0.599203 -0.3819343 @ 0.000010975 -0.000328588 -0.000014068 0.000051490 0.000098672 0.000081850 -0.000005194 0.000158597 -0.000304331 0.000006188 -0.000024894 0.000023484 0.000021269 0.000178801 0.000286536 -0.000356680 -0.000078537 -0.000090611 0.000235708 -0.000040980 0.000184009 0.000042528 -0.000037382 0.000003454 0.000060890 -0.000000421 -0.000016077 0.000023984 0.000058740 0.000018272 -0.000064232 0.000089540 -0.000070166 -0.000026926 -0.000073550 -0.000102353 136.14959999999996 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000004077 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H5O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.14959999999996 -1 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30758.inp" -scrdir="/scratch/" chk=000004077-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004077 1 2 3 4 5 6 7 8 9 10 11 12 32 32 16 16 16 12 12 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000440 0.000146 0.029871 0.014287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.518920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.3559956849 96 212 96 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 136.14959999999996 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.654128 0.000000 1.653135 5.008962 0.000000 1.648160 5.736953 2.788138 0.000000 1.652416 4.977902 2.782415 2.790438 0.000000 1.980759 2.882137 2.845585 2.855097 2.847155 0.000000 2.837371 1.925278 3.206857 4.153067 3.188536 1.512280 0.000000 2.486352 3.164873 3.740441 2.962310 2.998322 1.100442 2.205449 0.000000 2.475444 3.195890 2.966457 2.964907 3.735278 1.101923 2.209664 1.824864 0.000000 3.016849 2.442843 3.582101 4.434010 2.754822 2.163278 1.102673 2.521167 3.113812 0.000000 2.993857 2.495881 2.754362 4.431358 3.512255 2.167373 1.101506 3.112029 2.543226 1.796663 0.000000 4.834042 1.386238 4.959766 5.724687 5.572552 3.019907 2.484424 3.489710 2.825429 3.384626 2.726189 0.000000 C2H5O3S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 136.14959999999996 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4,5)/CRV:3.1,4.1,5.1/rA:12SSO1O1O1CCHHHHH/rB:;s1;s1;s1;s1;s2s6;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;; 3.6968400 0.7637644 0.7593320 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= 1830 NPrTT= 8675 LenC2= 1689 LenP2D= 5642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.91D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1099.88362855107 -1099.12873227961 0.754896271466 -1100.06983996177 -0.941107682167 -1100.30163709031 -0.231797128535 -1100.35442117085 -0.052784080536 -1100.38250111342 -0.028079942575 -1100.39585672911 -0.013355615692 -1100.39807540186 -0.002218672749 -1100.39813630826 -0.000060906401 -1100.39815007840 -0.000013770143 -1100.39816477965 -0.000014701246 -1100.39816661700 -0.000001837352 -1100.39816687221 -0.000000255208 -1100.39811460836 0.000052263852 -1100.39811465527 -0.000000046910 -1100.39811446438 0.000000190888 -1100.39811467942 -0.000000215041 -1100.39811467994 -0.000000000515 -1100.39811467998 -0.000000000040 -1100.39811467998 -0.000000000002 -1100.39811467998 -0.000000000003 -1100.39811468 21 1.096977379569e+03 -3.516972476606e+03 8.712409866728e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808572. IVT= 47722 IEndB= 47722 NGot= 2818572288 MDV= 2807683071 LenX= 2807683071 LenY= 2807673414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11771529. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.60D-15 2.56D-09 XBig12= 2.28D+02 7.77D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.60D-15 2.56D-09 XBig12= 1.26D+02 2.18D+00. 36 vectors produced by pass 2 Test12= 5.60D-15 2.56D-09 XBig12= 4.95D-01 1.68D-01. 36 vectors produced by pass 3 Test12= 5.60D-15 2.56D-09 XBig12= 9.05D-04 4.67D-03. 30 vectors produced by pass 4 Test12= 5.60D-15 2.56D-09 XBig12= 1.80D-07 4.84D-05. 5 vectors produced by pass 5 Test12= 5.60D-15 2.56D-09 XBig12= 2.27D-11 9.14D-07. 3 vectors produced by pass 6 Test12= 5.60D-15 2.56D-09 XBig12= 1.17D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 182 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.932 1.576 64.623 0.235 3.908 61.747 197.103 -6.635 152.494 1.166 12.000 151.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT129S 2017-04-12T00:28:18.000+02:00 -88.11745 -87.97130 -18.57204 -18.57049 -18.57016 -9.81413 -9.78998 -7.70655 -7.57304 -5.72578 -5.72567 -5.72404 -5.59634 -5.59168 -5.58171 -0.79286 -0.67783 -0.67552 -0.61180 -0.53368 -0.44219 -0.38313 -0.30675 -0.27285 -0.26203 -0.23371 -0.22020 -0.21041 -0.19655 -0.18276 -0.10025 -0.07010 -0.06992 -0.05448 -0.05316 -0.05233 -0.03155 0.09242 0.11061 0.12329 0.15989 0.20709 0.21604 0.23161 0.24725 0.28061 0.32577 0.34269 0.36987 0.39753 0.42529 0.43968 0.46885 0.53880 0.58696 0.61163 0.65845 0.66775 0.67365 0.70167 0.74731 0.77993 0.78689 0.79548 0.85070 0.90536 0.91720 0.92183 0.95711 0.96699 0.98361 1.01740 1.06805 1.10650 1.16321 1.20857 1.27977 1.32214 1.51884 1.55285 1.73165 5.21833 5.22986 5.23172 5.24988 5.25278 5.26189 7.31937 7.46781 22.61997 22.74476 41.58780 41.59836 41.64698 191.51865 191.69493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O C C H H H H H 1.104723 -0.104882 -0.656789 -0.646534 -0.654692 -0.557570 -0.626628 0.250054 0.233847 0.291816 0.287148 0.079507 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S O O O C C 1.104723 -0.025375 -0.656789 -0.646534 -0.654692 -0.073669 -0.047664 -1.00000 2.86921795e+00 6.06163507e-01 1.49585556e-01 1.06932429e+02 1.57599390e+00 6.46230001e+01 2.35414839e-01 3.90828657e+00 6.17468569e+01 -22.8796 -4.9030 -0.0014 0.0019 0.0028 3.7414 56.1942 78.2079 110.2643 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 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 55.8747 78.0826 110.2608 187.1608 201.9852 240.3380 255.9176 352.8584 361.5367 420.3090 566.0712 633.0505 725.9677 741.9788 797.1453 865.6403 885.1890 981.6982 1070.8898 1106.5153 1186.3663 1260.4338 1263.6133 1415.0432 1457.5504 2425.4769 3042.2019 3053.4860 3117.2090 3151.3642 5.8768 1.9581 8.0444 2.5371 1.9424 3.7357 6.0321 10.5967 11.0822 11.8073 8.3285 3.6554 16.0595 1.1634 1.4313 3.1305 16.5361 1.5789 3.6935 1.1456 1.1838 1.1754 1.1913 1.1185 1.0894 1.0383 1.0579 1.0549 1.1070 1.1104 0.0108 0.0070 0.0576 0.0524 0.0467 0.1271 0.2328 0.7774 0.8535 1.2290 1.5724 0.8631 4.9867 0.3774 0.5359 1.3821 7.6340 0.8965 2.4956 0.8264 0.9816 1.1003 1.1207 1.3196 1.3636 3.5989 5.7687 5.7952 6.3378 6.4970 3.0484 2.5751 4.4248 7.2772 17.8629 0.2783 11.5077 12.4554 14.3986 77.1294 28.6863 63.7043 125.1820 6.1853 4.5583 127.9398 136.0889 27.8349 24.9411 12.0488 14.8062 1.8580 7.3630 5.3684 10.8872 40.5281 7.1728 14.5904 0.3745 10.1195 16 16 8 8 8 6 6 1 1 1 1 1 0.00 -0.01 -0.04 0.01 0.05 0.16 0.27 -0.01 -0.02 0.01 0.05 0.14 -0.28 -0.01 -0.02 0.00 -0.11 -0.32 0.00 -0.03 -0.07 -0.04 -0.34 -0.39 0.03 0.05 -0.51 0.16 -0.12 0.01 -0.14 0.09 -0.05 -0.21 0.14 0.07 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.06 0.03 -0.01 -0.02 -0.03 0.01 -0.03 0.06 0.00 0.01 0.01 -0.01 -0.07 -0.24 -0.05 0.21 0.07 0.05 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