Gaussian 09 GINC-KIMIK2028 CBGUSER 000107879 EM64L-G09RevD.01 1-Aug-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 192.1252 -2 1 AuxInfo=1/0/N:5,7,8,6,9,10,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:1.1,2.1,3.1,4.1,5.1,6.1/rA:10SSOOO1O1O1O1O1O1/rB:;s1;s2s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23666.inp" -scrdir="/scratch/" chk=000107879.chk nprocshared=4 mem=7GB #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 000107879 1 2 3 4 5 6 7 8 9 10 32 32 16 16 16 16 16 16 16 16 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 2 2 2 2 3 3 5 7 8 4 6 9 10 4 1.6401 1.4618 1.4621 1.462 1.64 1.4619 1.4618 1.462 1.456 estimate D2E/DX2|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 3 3 3 5 5 7 4 4 4 6 6 9 1 2 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 7 8 8 6 9 10 9 10 10 4 3 104.4933 104.1992 103.5375 114.4781 114.1713 114.2015 103.5281 104.5019 104.2057 114.1732 114.1981 114.4751 111.565 111.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 6 9 10 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 3 3 3 2 60.0049 -179.5405 -59.8132 179.9994 -60.1808 60.2772 179.9996 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 40 100 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 10 10 10 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= 2346 NPrTT= 11836 LenC2= 2081 LenP2D= 6904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.96D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.01980 0.02888 0.04836 0.05226 0.11111 0.16161 0.17745 0.18190 0.18412 0.24944 0.24992 0.25014 0.25249 0.26348 0.30130 0.44195 0.45733 0.80424 0.89049 0.90768 0.90822 0.90847 0.94386 RFO step: Lambda=-4.81407373D-07. 1 2 0.00101710 0.00000041 0.00000152 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 4.28471 3.11900 3.12375 3.12055 4.28488 3.12367 3.12086 3.11875 2.58001 1.85365 1.65080 1.96881 1.99404 1.98638 1.97925 1.65101 1.96845 1.85396 1.97912 1.99386 1.98654 2.09844 2.09839 0.51636 2.55660 -1.67106 2.55117 -1.67664 0.51097 2.05845 -0.00022 0.00000 0.00004 0.00028 -0.00022 0.00004 0.00026 0.00003 -0.00013 -0.00006 -0.00003 0.00008 -0.00009 0.00005 0.00004 -0.00002 0.00011 -0.00010 0.00001 -0.00003 0.00002 0.00014 0.00011 0.00007 -0.00004 0.00000 -0.00002 0.00002 0.00005 -0.00028 0.00013 0.00018 0.00022 0.00030 0.00013 0.00022 0.00028 0.00019 -0.00029 -0.00017 -0.00004 0.00022 0.00009 0.00003 -0.00013 0.00006 0.00026 -0.00025 -0.00013 0.00019 -0.00010 -0.00020 -0.00025 -0.00100 -0.00095 -0.00105 -0.00072 -0.00075 -0.00090 -0.00052 -0.00025 -0.00016 -0.00009 0.00013 -0.00025 -0.00009 0.00012 -0.00013 0.00003 0.00013 -0.00013 0.00003 -0.00017 -0.00001 0.00013 -0.00011 0.00021 -0.00008 0.00003 -0.00001 -0.00004 0.00020 0.00006 0.00064 0.00045 0.00054 0.00064 0.00068 0.00071 -0.00047 -0.00012 0.00002 0.00012 0.00043 -0.00012 0.00013 0.00040 0.00006 -0.00026 -0.00004 -0.00017 0.00025 -0.00008 0.00002 0.00000 -0.00005 0.00047 -0.00033 -0.00010 0.00018 -0.00014 -0.00001 -0.00018 -0.00035 -0.00051 -0.00051 -0.00008 -0.00007 -0.00018 -0.00099 4.28459 3.11902 3.12387 3.12098 4.28476 3.12380 3.12126 3.11881 2.57975 1.85361 1.65063 1.96905 1.99397 1.98640 1.97926 1.65097 1.96891 1.85363 1.97902 1.99405 1.98640 2.09843 2.09821 0.51600 2.55610 -1.67157 2.55110 -1.67671 0.51079 2.05746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000119 0.002449 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.844789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 2 2 3 3 5 7 8 4 6 9 10 4 2.2674 1.6505 1.653 1.6513 2.2675 1.653 1.6515 1.6504 1.3653 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 3 3 3 5 5 7 4 4 4 6 6 9 1 2 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 7 8 8 6 9 10 9 10 10 4 3 106.2064 94.5839 112.8042 114.2502 113.8111 113.4029 94.5961 112.7837 106.2241 113.3953 114.24 113.8203 120.2317 120.2291 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 5 7 8 6 9 10 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 3 3 3 29.585 146.4825 -95.7448 146.1715 -96.0644 29.2764 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 192.1252 AuxInfo=1/0/N:5,7,8,6,9,10,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)/CRV:1.1,2.1,3.1,4.1,5.1,6.1/rA:10SSOOO1O1O1O1O1O1/rB:;s1;s2s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; 0.000000 4.048439 0.000000 1.640061 2.562272 0.000000 2.562244 1.640011 1.455991 0.000000 1.461793 4.404764 2.454920 2.894372 0.000000 4.998540 1.461930 3.746922 2.438969 5.122130 0.000000 1.462136 5.010323 2.450320 3.755239 2.458835 6.162268 0.000000 1.461958 4.382098 2.439187 2.873283 2.454441 5.099086 2.455148 0.000000 4.406179 1.461821 2.896362 2.455043 5.167228 2.454468 5.134945 4.524012 0.000000 4.400278 1.462046 2.891495 2.450318 4.540272 2.455002 5.135105 5.142942 2.458742 0.000000 2.6164499 0.5548084 0.5545139 -18.46148 -18.44492 -18.44490 -18.44452 -18.44296 -7.65830 -7.65825 -5.67615 -5.67612 -5.67570 -5.67562 -5.67551 -5.67546 -0.85391 -0.83242 -0.74376 -0.66332 -0.66223 -0.65514 -0.65426 -0.58624 -0.32266 -0.23208 -0.18931 -0.18347 -0.14101 -0.13427 -0.12983 -0.12833 -0.07541 -0.07446 -0.02825 0.00146 0.00338 0.00345 0.00642 0.01904 0.02460 0.03504 0.03513 0.05081 0.06603 0.06835 0.07494 0.19897 0.31543 0.32159 0.34657 0.35371 0.43017 0.43629 0.43934 0.44990 0.62499 0.66642 0.72924 0.74417 0.76506 0.77971 0.78347 0.79430 0.82171 0.83979 0.85412 0.85949 0.86044 0.87002 0.87092 0.88201 0.88442 0.91397 0.98976 1.01652 1.03980 1.04739 1.05699 1.06024 1.06149 1.07716 1.08396 1.11899 1.15130 1.20888 1.25341 1.39062 1.60592 1.71077 1.71565 1.77320 1.80866 1.84618 2.07428 2.07727 5.28491 5.29421 5.33418 5.35087 5.37034 5.38135 7.35873 7.37693 41.68821 41.70404 41.79197 41.80727 41.80781 41.81088 41.88956 41.89360 191.56602 191.57868 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 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 -88.05695 -88.05691 -18.53956 -18.53910 -18.46267 -18.46148 -18.44492 -18.44490 -18.44452 -18.44296 -7.65830 -7.65825 -5.67615 -5.67612 -5.67570 -5.67562 -5.67551 -5.67546 -0.85391 -0.83242 -0.74376 -0.66332 -0.66223 -0.65514 -0.65426 -0.58624 -0.32266 -0.23208 -0.18931 -0.18347 -0.14101 -0.13427 -0.12983 -0.12833 -0.07541 -0.07446 -0.02825 0.00146 0.00338 0.00345 0.00642 0.01904 0.02460 0.03504 0.03513 0.05081 0.06603 0.06835 0.07494 0.19897 0.31543 0.32159 0.34657 0.35371 0.43017 0.43629 0.43934 0.44990 0.62499 0.66642 0.72924 0.74417 0.76506 0.77971 0.78347 0.79430 0.82171 0.83979 0.85412 0.85949 0.86044 0.87002 0.87092 0.88201 0.88442 0.91397 0.98976 1.01652 1.03980 1.04739 1.05699 1.06024 1.06149 1.07716 1.08396 1.11899 1.15130 1.20888 1.25341 1.39062 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0.07325 0.00060 0.07224 0.03195 0.15011 -0.09471 0.09486 -0.12353 -0.09516 -0.02327 -0.02324 -0.04805 0.01256 0.01443 -0.02065 0.04036 0.24204 -0.13696 0.26090 0.20963 0.16758 0.33446 0.43196 0.17168 0.23733 0.27372 -0.03856 -0.11469 0.07195 0.04049 0.09328 0.07631 0.02065 0.15891 0.02224 0.85487 -0.29830 -0.21841 -0.03701 0.82835 0.58623 -0.30014 -0.15156 0.11086 0.17554 0.11747 0.26185 -0.29549 0.09459 0.24565 0.21006 -0.17190 -0.09909 -0.03480 0.03402 -0.10187 0.24735 0.24070 0.50982 -0.59975 0.19172 -0.35956 0.59214 -0.64800 -0.04050 -0.06101 0.04030 -0.03429 -0.00035 0.00990 0.00528 -0.01359 0.01311 -0.00470 0.06269 -0.06323 0.02976 0.02203 -0.08891 0.08451 -0.00002 -0.00418 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74092 1.22759 0.97350 1.00846 1.21693 0.13860 1.79764 1.80074 1.80088 0.20863 0.20736 0.20735 0.72108 0.76297 0.76437 0.43585 0.33409 0.33421 0.74092 1.22759 0.97350 1.00846 1.21707 0.13806 1.79764 1.80076 1.80086 0.20865 0.20736 0.20734 0.72099 0.76317 0.76432 0.43678 0.33408 0.33273 1.13264 0.85894 0.96803 0.96260 0.91220 1.18982 1.24330 0.21880 0.42852 0.44849 1.13265 0.85893 0.96878 0.96268 0.91135 1.19035 1.24206 0.21812 0.42812 0.44722 1.13248 0.85917 0.94943 0.98357 1.22387 0.97282 1.23012 0.50126 0.31867 0.47710 1.13249 0.85915 0.95200 0.97913 1.08970 1.15138 1.17986 0.43893 0.42995 0.44686 1.13250 0.85915 0.95216 0.97931 1.08541 1.15074 1.18399 0.43567 0.42974 0.44957 1.13247 0.85918 0.94916 0.98357 1.22520 1.24517 0.95721 0.50315 0.48648 0.30917 1.13248 0.85917 0.94944 0.98362 1.22306 0.97469 1.22902 0.50162 0.31925 0.47620 1.13248 0.85917 0.94936 0.98359 1.22359 1.24502 0.95824 0.50232 0.48593 0.30972 -0.0090 0.0118 0.0499 0.0521 -130.7444 -90.4822 -90.5181 0.5930 0.4575 0.3299 -26.8295 13.4327 13.3968 0.5930 0.4575 0.3299 0.3730 -0.0386 -0.0166 0.0375 -0.1267 -0.2234 -0.2455 0.0715 -0.0165 -0.0208 -2345.2315 -320.9384 -321.4969 60.4599 53.6623 -32.4340 3.9701 -39.5688 1.8543 -469.1729 -464.5964 -101.7161 -11.3276 21.7788 12.2692 0 0 0 0 0 0 0 0 0 0 192.1252 AuxInfo=1/0/N:5,7,8,1;6,9,10,2;3,4/E:2*(1,2,3);(1,2)/CRV:2*1.1,2.1,3.1,4.3;1.1,2.1/rA:10S3S3O1O1O1O1O1O1O1O1/rB:;;s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; 0.000000 4.958204 0.000000 2.267371 3.181590 0.000000 3.181545 2.267460 1.365284 0.000000 1.650503 5.413194 3.155009 3.509561 0.000000 6.024985 1.652975 4.106918 2.911076 6.191772 0.000000 1.653016 6.024020 2.910756 4.108079 2.774487 6.986153 0.000000 1.651322 5.302856 3.281796 4.121996 2.766176 6.657792 2.761836 0.000000 5.305436 1.651489 4.124187 3.281626 5.595185 2.761822 6.659369 5.256226 0.000000 5.409788 1.650369 3.508580 3.155339 6.276103 2.774180 6.186630 5.589345 2.766348 0.000000 1.8635232 0.3787880 0.3740407 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= 112 112 112 112 112 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 2346 NPrTT= 11836 LenC2= 1944 LenP2D= 6279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.86D-02 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 110 110 111 111 111 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1395.67095133601 -1395.09591993022 0.575031405792 -1395.93765094827 -0.841731018050 -1393.45346023995 2.484190708316 -1396.48463153408 -3.031171294123 -1396.51185348711 -0.027221953028 -1396.55568679278 -0.043833305675 -1396.55961158477 -0.003924791992 -1396.56010204981 -0.000490465035 -1396.56017331349 -0.000071263684 -1396.56019158965 -0.000018276156 -1396.56010816396 0.000083425683 -1396.56010764774 0.000000516221 -1396.56010841032 -0.000000762577 -1396.56010844418 -0.000000033860 -1396.56010845496 -0.000000010779 -1396.56010845539 -0.000000000430 -1396.56010845542 -0.000000000028 -1396.56010845544 -0.000000000025 -1396.56010846 19 1.396021920852e+03 -5.042597142616e+03 1.400442756382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53352188e-03 4.64643447e-03 1.96501315e-02 1 2 3 4 5 6 7 8 9 10 16 16 8 8 8 8 8 8 8 8 0.015841623 -0.016995997 -0.016757306 -0.015454621 0.016865699 0.015388331 0.076781192 0.064698211 0.058320248 -0.076933540 -0.064085259 -0.056391818 -0.018340523 -0.166617595 0.050474068 0.088685468 -0.113821853 -0.099620856 -0.089452597 0.113247211 0.098573023 -0.016917922 0.026762960 -0.172421709 0.017992123 0.166803933 -0.049284184 0.017798796 -0.026857311 0.171720203 0.172421709 0.084070681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1396.78971205110 -1396.78976207629 -0.000050025190 -1396.78967053772 0.000091538570 -1396.78973679405 -0.000066256328 -1396.78975618452 -0.000019390478 -1396.78976546383 -0.000009279304 -1396.78976732321 -0.000001859382 -1396.78976736544 -0.000000042227 -1396.78976736651 -0.000000001073 -1396.78976736680 -0.000000000293 -1396.78976736678 0.000000000021 -1396.78976736679 -0.000000000010 -1396.78976737 12 1.392465536922e+03 -4.771435571856e+03 1.267657872667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 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 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 -88.011795 -88.011789 -18.573724 -18.573709 -18.497201 -18.497189 -18.496777 -18.496762 -18.495899 -18.495886 -7.601915 -7.601907 -5.621822 -5.621819 -5.621787 -5.621780 -5.617491 -5.617485 -0.776314 -0.703954 -0.702553 -0.595636 -0.595603 -0.594449 -0.594386 -0.449636 -0.304823 -0.296380 -0.179742 -0.150175 -0.135455 -0.133252 -0.133085 -0.132564 -0.106993 -0.076651 -0.070598 0.009188 0.009199 0.009351 0.009383 0.025909 0.026039 0.026419 0.026914 0.047994 0.048001 0.055302 0.062029 0.110614 0.121156 0.218885 0.219972 0.278095 0.298136 0.298781 0.299878 0.328583 0.649362 0.651340 0.692788 0.700821 0.711253 0.728202 0.750762 0.765582 0.796227 0.808519 0.824955 0.831270 0.871063 0.875524 0.878713 0.884196 0.889139 0.891350 0.934659 0.966787 0.975232 0.996652 0.996954 1.002626 1.009664 1.046835 1.060691 1.063552 1.071072 1.109831 1.126842 1.226512 1.467129 1.553538 1.565329 1.574288 1.584737 1.671544 1.847225 1.889690 5.282093 5.282379 5.296716 5.298516 5.309584 5.328399 7.300896 7.326223 41.523642 41.615823 41.649165 41.651099 41.654471 41.666116 41.731524 41.735118 191.482008 191.510543 121.098716 121.098719 29.120054 29.120314 29.120544 29.120549 29.120528 29.120534 29.120698 29.120697 18.407862 18.407857 17.472261 17.472269 17.472457 17.472450 17.481088 17.481115 2.783716 2.614890 2.633437 2.878593 2.878897 2.878836 2.879363 3.285985 3.346049 3.492016 2.272871 2.106657 2.463110 2.533474 2.531786 2.509101 2.387289 2.364379 2.304586 2.181598 2.181652 2.185022 2.187794 2.305153 2.314392 2.322056 2.326399 2.469476 2.469489 2.637067 2.678924 3.144057 3.247902 3.448159 3.429482 3.202483 3.135608 3.178137 3.199647 3.788657 2.624091 2.621121 2.805917 2.986116 2.937856 2.988132 2.837917 2.749375 2.871093 2.809777 2.798827 2.776092 2.625299 2.690641 2.597281 2.631510 2.643284 2.650075 2.816846 2.693384 2.842798 2.711755 2.782288 2.816072 2.776123 2.556346 2.935663 2.597140 2.791567 2.597072 2.678575 2.983325 4.601218 4.863389 4.871854 4.817561 4.873983 4.665146 5.021080 4.957046 13.846386 13.857655 13.850115 13.863037 13.819627 13.826690 29.566555 29.571078 105.885662 105.847328 105.860557 105.860305 105.859685 105.856292 105.853109 105.847486 494.918647 494.950131 1.392465536922D+03 PT989.700S Tue Aug 1 01:01:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S O O O O O O O O 1.318825 1.319708 -0.363342 -0.360273 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191.51054 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 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 -88.01179 -88.01179 -18.57372 -18.57371 -18.49720 -18.49719 -18.49678 -18.49676 -18.49590 -18.49589 -7.60192 -7.60191 -5.62182 -5.62182 -5.62179 -5.62178 -5.61749 -5.61748 -0.77631 -0.70395 -0.70255 -0.59564 -0.59560 -0.59445 -0.59439 -0.44964 -0.30482 -0.29638 -0.17974 -0.15018 -0.13545 -0.13325 -0.13308 -0.13256 -0.10699 -0.07665 -0.07060 0.00919 0.00920 0.00935 0.00938 0.02591 0.02604 0.02642 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74117 1.22721 0.97859 1.00586 1.21195 0.47829 1.79866 1.79428 1.79466 0.21034 0.20901 0.20920 0.70125 0.66878 0.67037 0.55827 0.29441 0.32647 0.74117 1.22721 0.97859 1.00586 1.21195 0.47829 1.79866 1.79464 1.79430 0.21034 0.20918 0.20903 0.70128 0.67042 0.66871 0.55864 0.32341 0.29706 1.13302 0.85871 1.01500 0.94071 0.94053 1.18891 1.05535 0.25455 0.40523 0.40118 1.13302 0.85871 1.01498 0.94071 0.94019 1.04032 1.20431 0.25447 0.38641 0.42013 1.13284 0.85902 0.97263 1.00983 1.16782 0.99598 1.09610 0.52691 0.41228 0.46447 1.13284 0.85903 0.97097 1.00984 1.05175 0.96479 1.24519 0.46768 0.40437 0.54888 1.13284 0.85903 0.97098 1.00984 1.05127 1.25443 0.95599 0.46742 0.55389 0.39964 1.13284 0.85902 0.97278 1.00953 1.17405 0.92988 1.15558 0.52749 0.37819 0.49547 1.13284 0.85902 0.97277 1.00953 1.17371 1.19861 0.88711 0.52738 0.51803 0.35590 1.13284 0.85901 0.97264 1.00982 1.16795 1.04130 1.05069 0.52694 0.43579 0.44080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S O O O O O O O O 1.121252 1.121273 -0.193188 -0.193243 -0.637883 -0.655346 -0.655332 -0.634821 -0.634907 -0.637806 -2.00000 -7.96995903e-04 -2.42595348e-01 2.76404143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0020 -0.6166 0.7025 0.9348 -153.7719 -92.6393 -92.6805 1.0056 0.7583 0.1444 -40.7414 20.3913 20.3501 1.0056 0.7583 0.1444 -0.0024 -9.0863 12.5565 -2.9119 5.9760 -6.7807 2.8551 -9.0369 8.1282 0.4703 -3632.5442 -404.5392 -409.5731 54.7323 44.6566 12.4439 8.6828 21.4666 10.6777 -686.4392 -686.5812 -141.1234 -0.0177 -36.5638 -24.6677 0 -1396.7897674 4.685E-9 1.539E-4 -30.2902137,15.1604209,15.1297927,0.7476631,0.5637961,0.1073352 C01 [X(O8S2)] -0.0006417 -0.1884497 0.2146874 @ 0.000276589 -0.000056555 0.000149073 -0.000273131 -0.000177211 0.000067546 -0.000230195 -0.000246034 -0.000238821 0.000234421 0.000252746 0.000219245 -0.000015774 -0.000026110 0.000040033 0.000019453 -0.000034524 0.000004928 -0.000018173 -0.000062563 0.000034300 -0.000025942 0.000252921 -0.000111941 0.000041069 0.000118133 -0.000231532 -0.000008317 -0.000020805 0.000067169 192.1252 AuxInfo=1/0/N:5,7,8,1;6,9,10,2;3,4/E:2*(1,2,3);(1,2)/CRV:2*1.1,2.1,3.1,4.3;1.1,2.1/rA:10S3S3O1O1O1O1O1O1O1O1/rB:;;s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000107879 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(O8S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.1252 -2 1 AuxInfo=1/0/N:5,7,8,1;6,9,10,2;3,4/E:2*(1,2,3);(1,2)/CRV:2*1.1,2.1,3.1,4.3;1.1,2.1/rA:10S3S3O1O1O1O1O1O1O1O1/rB:;;s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24681.inp" -scrdir="/scratch/" chk=000107879-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107879 1 2 3 4 5 6 7 8 9 10 32 32 16 16 16 16 16 16 16 16 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 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| 0.000276 0.000140 0.028671 0.013861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.426434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.5223937617 116 264 116 49 49 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 192.1252 AuxInfo=1/0/N:5,7,8,1;6,9,10,2;3,4/E:2*(1,2,3);(1,2)/CRV:2*1.1,2.1,3.1,4.3;1.1,2.1/rA:10S3S3O1O1O1O1O1O1O1O1/rB:;;s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; 0.000000 4.958205 0.000000 2.267371 3.181591 0.000000 3.181545 2.267460 1.365284 0.000000 1.650503 5.413195 3.155009 3.509562 0.000000 6.024985 1.652975 4.106918 2.911076 6.191773 0.000000 1.653016 6.024021 2.910757 4.108079 2.774487 6.986153 0.000000 1.651322 5.302856 3.281796 4.121996 2.766176 6.657792 2.761836 0.000000 5.305437 1.651489 4.124188 3.281626 5.595185 2.761822 6.659370 5.256227 0.000000 5.409788 1.650368 3.508581 3.155339 6.276103 2.774181 6.186631 5.589345 2.766347 0.000000 O8S2(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 192.1252 AuxInfo=1/0/N:5,7,8,1;6,9,10,2;3,4/E:2*(1,2,3);(1,2)/CRV:2*1.1,2.1,3.1,4.3;1.1,2.1/rA:10S3S3O1O1O1O1O1O1O1O1/rB:;;s3;s1;s2;s1;s1;s2;s2;/rC:;;;;;;;;;; 1.8635233 0.3787880 0.3740407 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= 2346 NPrTT= 11836 LenC2= 1944 LenP2D= 6279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.86D-02 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 111 111 111 111 111 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1395.87370576106 -1396.14608936009 -0.272383599032 -1395.11308074365 1.033008616449 -1395.43726341753 -0.324182673885 -1396.74071757907 -1.303454161543 -1396.52423318491 0.216484394162 -1396.26449718046 0.259736004454 -1396.26444088717 0.000056293290 -1396.42153447622 -0.157093589050 -1394.38376330048 2.037771175738 -1394.63832208913 -0.254558788648 -1395.94907238867 -1.310750299540 -1396.29987196323 -0.350799574556 -1396.74565296059 -0.445780997366 -1396.67043309078 0.075219869807 -1396.70664361738 -0.036210526594 -1396.69680314764 0.009840469737 -1396.78374997254 -0.086946824896 -1396.78938281839 -0.005632845850 -1396.78959620914 -0.000213390759 -1396.78973669885 -0.000140489710 -1396.78974824524 -0.000011546387 -1396.78975010638 -0.000001861141 -1396.78975236071 -0.000002254326 -1396.78975239109 -0.000000030384 -1396.78975244339 -0.000000052298 -1396.78975246515 -0.000000021756 -1396.78975246570 -0.000000000553 -1396.78975246579 -0.000000000094 -1396.78975246578 0.000000000011 -1396.78975247 30 1.392465584194e+03 -4.771435657989e+03 1.267657927567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24028827. IVT= 60514 IEndB= 60514 NGot= 939524096 MDV= 916435292 LenX= 916435292 LenY= 916421395 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= 6786 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23970153. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 9.95D-15 3.03D-09 XBig12= 3.57D+03 4.59D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.95D-15 3.03D-09 XBig12= 3.28D+03 1.48D+01. 30 vectors produced by pass 2 Test12= 9.95D-15 3.03D-09 XBig12= 3.79D+01 1.46D+00. 30 vectors produced by pass 3 Test12= 9.95D-15 3.03D-09 XBig12= 2.64D-01 1.14D-01. 30 vectors produced by pass 4 Test12= 9.95D-15 3.03D-09 XBig12= 2.19D-04 3.09D-03. 22 vectors produced by pass 5 Test12= 9.95D-15 3.03D-09 XBig12= 1.80D-07 6.63D-05. 8 vectors produced by pass 6 Test12= 9.95D-15 3.03D-09 XBig12= 6.83D-11 1.26D-06. 2 vectors produced by pass 7 Test12= 9.95D-15 3.03D-09 XBig12= 1.70D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 182 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.383 0.005 81.807 -3.406 -0.005 78.588 877.718 0.045 374.737 -25.137 0.064 276.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT187.200S Tue Aug 1 01:02:15 2017 -88.01179 -88.01179 -18.57372 -18.57371 -18.49720 -18.49719 -18.49678 -18.49676 -18.49590 -18.49589 -7.60191 -7.60191 -5.62182 -5.62182 -5.62179 -5.62178 -5.61749 -5.61748 -0.77631 -0.70395 -0.70255 -0.59564 -0.59560 -0.59445 -0.59439 -0.44964 -0.30482 -0.29638 -0.17974 -0.15017 -0.13545 -0.13325 -0.13308 -0.13256 -0.10699 -0.07665 -0.07060 0.00919 0.00920 0.00936 0.00939 0.02591 0.02604 0.02642 0.02692 0.04800 0.04800 0.05530 0.06203 0.11061 0.12116 0.21889 0.21997 0.27811 0.29815 0.29879 0.29988 0.32859 0.64939 0.65136 0.69284 0.70085 0.71125 0.72823 0.75077 0.76561 0.79624 0.80852 0.82495 0.83127 0.87107 0.87551 0.87871 0.88421 0.88914 0.89134 0.93465 0.96679 0.97523 0.99665 0.99695 1.00263 1.00968 1.04686 1.06071 1.06354 1.07108 1.10980 1.12682 1.22648 1.46712 1.55354 1.56534 1.57431 1.58475 1.67155 1.84723 1.88970 5.28209 5.28237 5.29671 5.29851 5.30960 5.32841 7.30090 7.32623 41.52364 41.61583 41.64917 41.65110 41.65447 41.66612 41.73152 41.73512 191.48201 191.51055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 S S O O O O O O O O 1.121299 1.121300 -0.193189 -0.193245 -0.637904 -0.655343 -0.655328 -0.634844 -0.634916 -0.637830 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O O O O O O O O 1.121299 1.121300 -0.193189 -0.193245 -0.637904 -0.655343 -0.655328 -0.634844 -0.634916 -0.637830 -2.00000 -2.45507204e-04 -2.85654120e-01 -3.61957296e-04 2.18383454e+02 4.51691156e-03 8.18071101e+01 -3.40564559e+00 -4.69619875e-03 7.85875246e+01 -14.4262 -4.1896 -0.0022 -0.0021 -0.0018 2.3565 11.7030 25.3569 42.4181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6390 25.3285 42.4180 77.9567 91.3373 119.7742 141.4412 189.8906 217.5309 304.9967 328.8035 342.4580 349.3563 369.1564 387.4249 425.3869 437.8035 717.7386 733.4806 855.9118 862.2387 863.9201 866.3467 1025.3602 16.0974 16.0315 17.5171 16.8958 16.7505 17.1954 16.4238 16.3610 16.0489 16.1506 16.5736 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