Gaussian 09 GINC-KIMIK2063 CBGUSER 000140204 EM64L-G09RevD.01 13-Jul-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 151.0138 0 1 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22320.inp" -scrdir="/scratch/" chk=000140204.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140204 1 2 3 4 5 6 7 8 9 35 35 32 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 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 2 3 3 4 4 4 5 7 5 6 6 7 5 6 8 7 9 1.7086 1.7139 1.7122 1.7125 1.4249 1.3774 1.0833 1.3775 1.0813 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 6 5 5 6 1 1 4 2 2 3 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 7 6 8 8 4 7 7 3 4 4 5 9 9 91.8027 112.0572 124.6652 123.2776 122.9312 125.0155 112.0533 120.1524 127.7995 112.0481 112.0388 119.9915 127.9697 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 7 7 6 6 6 6 8 8 5 5 8 8 1 1 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 7 2 4 5 9 1 7 1 7 2 3 2 3 3 9 3 9 180.0 0.0 -0.0045 179.9939 -179.991 -0.0077 0.0134 179.9967 -179.9957 0.0043 0.0 180.0 179.9906 -0.0076 0.0077 -179.9905 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 48 100 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 9 9 9 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= 1711 NPrTT= 7900 LenC2= 1549 LenP2D= 5201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.23D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01827 0.01922 0.02081 0.02128 0.02164 0.02219 0.12015 0.15995 0.18991 0.24004 0.24304 0.25139 0.26970 0.32362 0.34068 0.34490 0.35744 0.35974 0.41712 0.46415 0.52473 RFO step: Lambda=-6.46483860D-06. 1 2 3 0.00197423 0.00000317 0.00000000 0.00000309 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.41133 3.37372 3.41306 3.39846 2.72721 2.60913 2.06079 2.60786 2.05476 1.56245 1.94028 2.16848 2.17442 2.12419 2.14166 2.01734 2.09820 2.21313 1.97185 1.93285 2.09430 2.25604 -3.14156 -0.00001 -0.00002 3.14159 3.14157 -0.00006 -0.00001 3.14155 3.14159 0.00004 -0.00001 -3.14156 -3.14158 0.00000 0.00005 -3.14156 0.00011 -0.00091 -0.00065 0.00059 -0.00019 -0.00007 -0.00003 -0.00034 -0.00010 -0.00008 -0.00008 -0.00010 0.00018 -0.00030 0.00017 0.00014 -0.00063 0.00043 0.00020 -0.00018 -0.00032 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00234 0.00022 0.00071 0.00283 0.00016 -0.00076 -0.00054 -0.00189 -0.00038 -0.00003 -0.00015 -0.00039 0.00054 -0.00086 -0.00070 0.00156 -0.00132 0.00143 -0.00011 -0.00126 -0.00082 0.00208 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00049 -0.00291 -0.00217 0.00088 -0.00056 0.00034 0.00032 0.00050 -0.00004 -0.00034 -0.00051 -0.00060 0.00111 -0.00102 0.00113 -0.00012 -0.00221 0.00112 0.00108 -0.00011 -0.00224 0.00235 -0.00005 0.00003 0.00006 0.00003 0.00002 0.00015 -0.00002 0.00011 -0.00002 -0.00010 0.00003 -0.00005 0.00000 0.00004 -0.00013 -0.00010 0.00185 -0.00269 -0.00146 0.00371 -0.00039 -0.00042 -0.00022 -0.00139 -0.00043 -0.00037 -0.00067 -0.00099 0.00166 -0.00188 0.00044 0.00144 -0.00352 0.00255 0.00097 -0.00137 -0.00306 0.00443 -0.00004 0.00002 0.00004 0.00001 0.00004 0.00011 0.00000 0.00007 -0.00001 -0.00008 0.00003 -0.00004 -0.00002 0.00001 -0.00010 -0.00006 3.41318 3.37103 3.41160 3.40217 2.72682 2.60871 2.06057 2.60647 2.05433 1.56208 1.93961 2.16749 2.17608 2.12230 2.14210 2.01878 2.09468 2.21568 1.97282 1.93148 2.09124 2.26047 3.14158 0.00001 0.00002 -3.14158 -3.14158 0.00006 -0.00002 -3.14156 3.14158 -0.00004 0.00001 3.14159 3.14159 0.00001 -0.00005 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000905 0.000281 0.007170 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.380533e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 4 5 7 5 6 6 7 5 6 8 7 9 1.8052 1.7853 1.8061 1.7984 1.4432 1.3807 1.0905 1.38 1.0873 -DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 6 5 5 6 1 1 4 2 2 3 3 3 5 3 4 4 4 5 5 5 6 6 6 7 7 7 7 6 8 8 4 7 7 3 4 4 5 9 9 89.5219 111.1698 124.2449 124.5853 121.7069 122.7082 115.5849 120.218 126.8031 112.9789 110.7444 119.9943 129.2613 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 6 6 6 6 8 8 5 5 8 8 1 1 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 2 4 5 9 1 7 1 7 2 3 2 3 3 9 3 180.0016 -0.0007 -0.0011 -180.0003 -180.0013 -0.0033 -0.0007 -180.0027 179.9998 0.0023 -0.0008 180.0017 180.0007 -0.0003 0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 151.0138 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; 0.000000 5.524651 0.000000 4.233596 2.969412 0.000000 2.756259 2.780051 2.569000 0.000000 1.708617 3.991808 2.569135 1.424940 0.000000 3.948534 1.713913 1.712239 1.377431 2.324205 0.000000 2.741899 4.135269 1.712468 2.324230 1.377527 2.459428 0.000000 3.019211 3.055410 3.612428 1.083318 2.227116 2.169889 3.353241 0.000000 3.072274 5.151669 2.439885 3.371594 2.213525 3.511843 1.081317 4.361161 0.000000 3.4272764 0.8435300 0.6769238 -9.94105 -9.93108 -9.21631 -9.20351 -7.74915 -7.04225 -7.02920 -7.02766 -7.02757 -7.01505 -7.01472 -5.77092 -5.76533 -5.76035 -0.88008 -0.83381 -0.79988 -0.69895 -0.65987 -0.53200 -0.52668 -0.48001 -0.41037 -0.40194 -0.39670 -0.39496 -0.34248 -0.34050 -0.30060 -0.29816 -0.28248 -0.24088 -0.21537 -0.06133 -0.02035 0.00063 0.00531 0.02754 0.09827 0.11614 0.14528 0.18574 0.25607 0.26644 0.26786 0.30982 0.31247 0.32264 0.35385 0.36774 0.38408 0.39872 0.41212 0.42621 0.47315 0.50624 0.54926 0.55361 0.58140 0.61209 0.65520 0.67337 0.69039 0.70917 0.71252 0.75203 0.81817 0.82812 0.91534 0.93818 1.04453 1.14710 1.20572 1.27518 5.06004 5.09605 5.21718 5.84424 5.86228 5.86392 5.87112 5.88290 5.88782 7.35641 8.77985 8.92241 22.27788 22.45025 22.59776 22.69299 191.62082 217.67932 217.85655 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 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 -100.73590 -100.72259 -88.14382 -9.98750 -9.97408 -9.94105 -9.93108 -9.21631 -9.20351 -7.74915 -7.04225 -7.02920 -7.02766 -7.02757 -7.01505 -7.01472 -5.77092 -5.76533 -5.76035 -0.88008 -0.83381 -0.79988 -0.69895 -0.65987 -0.53200 -0.52668 -0.48001 -0.41037 -0.40194 -0.39670 -0.39496 -0.34248 -0.34050 -0.30060 -0.29816 -0.28248 -0.24088 -0.21537 -0.06133 -0.02035 0.00063 0.00531 0.02754 0.09827 0.11614 0.14528 0.18574 0.25607 0.26644 0.26786 0.30982 0.31247 0.32264 0.35385 0.36774 0.38408 0.39872 0.41212 0.42621 0.47315 0.50624 0.54926 0.55361 0.58140 0.61209 0.65520 0.67337 0.69039 0.70917 0.71252 0.75203 0.81817 0.82812 0.91534 0.93818 1.04453 1.14710 1.20572 1.27518 5.06004 5.09605 5.21718 5.84424 5.86228 5.86392 5.87112 5.88290 5.88782 7.35641 8.77985 8.92241 22.27788 22.45025 22.59776 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-0.02303 -0.04616 0.10359 -0.07448 0.05856 -0.04965 -0.06502 -0.00410 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 0.74381 1.22404 0.97442 1.00966 1.09216 0.91709 1.78534 1.80065 1.80285 0.22798 0.22698 0.22738 0.71060 0.90258 0.92422 0.56984 0.88891 0.95760 0.74383 1.22402 0.97466 1.00943 1.09625 0.91221 1.78436 1.80094 1.80304 0.22804 0.22684 0.22736 0.69843 0.90721 0.92679 0.54741 0.87448 0.95074 0.74103 1.22737 0.97716 1.00769 1.10464 0.77445 1.79468 1.79695 1.80642 0.21021 0.21004 0.20901 0.66791 0.69555 0.81040 0.33030 0.37879 0.80820 1.17432 0.81420 0.75087 0.42311 0.87166 0.95004 0.82024 -0.12875 0.13701 0.21191 1.17432 0.81418 0.75858 0.47940 0.82767 0.92384 0.87051 -0.07340 -0.03719 0.24750 1.17424 0.81418 0.75207 0.67062 0.86158 0.87573 0.91336 0.02294 0.11753 0.31274 1.17425 0.81421 0.74902 0.64650 0.85401 0.94811 0.87022 0.10319 0.12288 0.29952 0.50998 0.20638 0.50664 0.19713 0.0281 0.5339 -0.0001 0.5346 -63.2498 -56.5628 -63.1437 1.9773 -0.0003 -0.0002 -2.2644 4.4226 -2.1583 1.9773 -0.0003 -0.0002 12.1423 0.0729 0.0020 10.6006 2.6814 -0.0003 4.7148 -1.0318 -0.0001 -0.0002 -1347.4719 -397.3991 -71.5606 24.5417 0.0041 32.6030 -0.0035 0.0080 -0.0021 -292.4771 -245.6395 -87.4483 -0.0002 0.0015 5.4991 0 0 0 0 0 0 0 0 0 151.0138 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; 0.000000 5.671800 0.000000 4.381742 3.113678 0.000000 2.842531 2.836711 2.667467 0.000000 1.805199 4.065864 2.626168 1.443179 0.000000 4.040577 1.785297 1.806111 1.380692 2.329862 0.000000 2.802766 4.289124 1.798386 2.389011 1.380020 2.538115 0.000000 3.071817 3.114931 3.724597 1.090523 2.245725 2.192007 3.412252 0.000000 3.118004 5.320204 2.524201 3.440693 2.232937 3.600638 1.087332 4.419803 0.000000 3.1071610 0.8015304 0.6371657 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 1711 NPrTT= 7900 LenC2= 1544 LenP2D= 5140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.57D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1471.13614686661 -1471.13679624045 -0.000649373836 -1471.25961008704 -0.122813846594 -1471.25142814803 0.008181939013 -1471.28997105954 -0.038542911509 -1471.29782524909 -0.007854189555 -1471.29818743455 -0.000362185461 -1471.29820137166 -0.000013937102 -1471.29820323201 -0.000001860358 -1471.29826305464 -0.000059822627 -1471.29826317055 -0.000000115909 -1471.29826304987 0.000000120681 -1471.29826322035 -0.000000170477 -1471.29826322706 -0.000000006711 -1471.29826322731 -0.000000000251 -1471.29826322735 -0.000000000044 -1471.29826322736 -0.000000000005 -1471.29826323 17 1.467656368170e+03 -4.419890718149e+03 1.015203467703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736374. IVT= 48556 IEndB= 48556 NGot= 402653184 MDV= 390836103 LenX= 390836103 LenY= 390826058 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10696570e-02 2.10049563e-01 -5.66564182e-05 1 2 3 4 5 6 7 8 9 17 17 16 6 6 6 6 1 1 0.040995945 -0.015008562 0.000000865 -0.032684114 -0.014584433 -0.000000403 -0.029131332 0.050179639 -0.000000950 -0.004582351 -0.014899483 0.000012359 -0.032937077 0.012263222 -0.000019493 0.017667539 -0.021267564 -0.000001425 0.036412134 0.005559932 0.000007327 0.001319177 -0.005267276 -0.000000179 0.002940078 0.003024527 0.000001899 0.050179639 0.019436722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.31146417694 -1471.31149329587 -0.000029118928 -1471.31148890015 0.000004395719 -1471.31149475194 -0.000005851793 -1471.31149490635 -0.000000154412 -1471.31149493113 -0.000000024780 -1471.31149493601 -0.000000004876 -1471.31149493613 -0.000000000120 -1471.31149493619 -0.000000000060 -1471.31149493618 0.000000000008 -1471.31149494 10 1.466986508303e+03 -4.389735672092e+03 1.000557070669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736374. IVT= 48556 IEndB= 48556 NGot= 402653184 MDV= 390836103 LenX= 390836103 LenY= 390826058 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 0.74384 1.22401 0.97475 1.01005 1.09256 0.92613 1.78413 1.80024 1.80296 0.22859 0.22737 0.22767 0.68837 0.89285 0.92208 0.60653 0.90687 0.97491 0.74385 1.22399 0.97494 1.00972 1.09813 0.91855 1.78374 1.80025 1.80308 0.22844 0.22719 0.22754 0.68545 0.89488 0.92504 0.58178 0.88327 0.96163 0.74109 1.22728 0.97841 1.00713 1.10778 0.81976 1.79278 1.79444 1.80729 0.21087 0.21083 0.20927 0.63752 0.65699 0.81514 0.37143 0.41568 0.84616 1.17435 0.81422 0.75376 0.43842 0.86493 0.94808 0.81336 -0.12907 0.11776 0.21465 1.17447 0.81416 0.75716 0.51276 0.78629 0.90753 0.85865 -0.06454 -0.06680 0.24701 1.17446 0.81415 0.74521 0.72525 0.82577 0.83313 0.88742 0.02111 0.11108 0.30784 1.17437 0.81421 0.74702 0.67442 0.82413 0.93732 0.85157 0.11686 0.10389 0.29674 0.50470 0.20903 0.50262 0.20532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl S C C C C H H -0.033901 0.028533 0.350168 -0.010470 0.073308 -0.445426 -0.540536 0.286270 0.292054 0.00000 1.24683912e-03 2.31403442e-01 -2.75179599e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0032 0.5882 -0.0001 0.5882 -63.9931 -56.1683 -63.7835 2.3125 -0.0001 0.0000 -2.6781 5.1466 -2.4685 2.3125 -0.0001 0.0000 12.9857 0.9007 -0.0002 11.5237 3.6118 -0.0002 5.5011 -1.2494 -0.0006 -0.0003 -1421.1286 -428.1675 -72.7640 24.5236 0.0064 31.2512 0.0008 0.0071 0.0016 -308.3853 -259.3999 -94.1323 0.0002 0.0017 4.9900 0 -1471.3114949 6.44E-9 4.251E-4 -1.9911069,3.8263829,-1.8352759,1.7193084,-0.0000471,-0.000035 C01 [X(C4H2Cl2S1)] 0.0012468 0.2314034 -0.0000275 @ 0.000053261 -0.000168941 -0.000000151 0.000734028 0.000615950 0.000000307 -0.000940260 -0.000437577 -0.000000151 0.000040242 -0.000017789 0.000003468 -0.000611307 0.000464182 -0.000004486 -0.000294228 -0.000043486 -0.000002710 0.001258238 -0.000629304 0.000002195 0.000137212 0.000034445 0.000000789 -0.000377186 0.000182519 0.000000739 151.0138 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000140204 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H2Cl2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.0138 0 1 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5097.inp" -scrdir="/scratch/" chk=000140204-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 000140204 1 2 3 4 5 6 7 8 9 35 35 32 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 1 1 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| 0.001260 0.000427 0.007980 0.003172 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.723711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 450.8806151927 98 212 98 38 38 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 151.0138 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; 0.000000 5.671799 0.000000 4.381741 3.113679 0.000000 2.842531 2.836711 2.667467 0.000000 1.805198 4.065864 2.626168 1.443179 0.000000 4.040576 1.785298 1.806111 1.380692 2.329861 0.000000 2.802766 4.289124 1.798386 2.389011 1.380021 2.538114 0.000000 3.071816 3.114932 3.724598 1.090523 2.245724 2.192007 3.412252 0.000000 3.118004 5.320204 2.524201 3.440693 2.232936 3.600637 1.087332 4.419803 0.000000 C4H2Cl2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 151.0138 AuxInfo=1/0/N:4,7,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9ClClSC3C3C3C3HH/rB:;;;s1s4;s2s3s4;s3s5;s4;s7;/rC:;;;;;;;;; 3.1071605 0.8015305 0.6371657 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= 1711 NPrTT= 7900 LenC2= 1544 LenP2D= 5140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.57D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1471.16190619054 -1471.14984740793 0.012058782608 -1471.26913438894 -0.119286981011 -1471.25872867312 0.010405715818 -1471.29869933990 -0.039970666772 -1471.31088661751 -0.012187277611 -1471.31130072694 -0.000414109434 -1471.31133007869 -0.000029351752 -1471.31133395210 -0.000003873409 -1471.31149298424 -0.000159032136 -1471.31149307206 -0.000000087824 -1471.31149285621 0.000000215856 -1471.31149314550 -0.000000289294 -1471.31149315547 -0.000000009972 -1471.31149315561 -0.000000000141 -1471.31149315566 -0.000000000049 -1471.31149315567 -0.000000000012 -1471.31149316 17 1.466986530458e+03 -4.389735747009e+03 1.000557108203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736530. IVT= 48712 IEndB= 48712 NGot= 939524096 MDV= 927706859 LenX= 927706859 LenY= 927696814 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= 4851 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12689225. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.60D-15 3.33D-09 XBig12= 2.14D+02 8.53D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.60D-15 3.33D-09 XBig12= 5.00D+01 1.72D+00. 27 vectors produced by pass 2 Test12= 7.60D-15 3.33D-09 XBig12= 6.45D-01 1.86D-01. 27 vectors produced by pass 3 Test12= 7.60D-15 3.33D-09 XBig12= 1.72D-03 6.24D-03. 27 vectors produced by pass 4 Test12= 7.60D-15 3.33D-09 XBig12= 1.94D-06 3.37D-04. 9 vectors produced by pass 5 Test12= 7.60D-15 3.33D-09 XBig12= 3.13D-10 2.46D-06. 2 vectors produced by pass 6 Test12= 7.60D-15 3.33D-09 XBig12= 6.38D-14 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 146 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.642 0.163 76.272 -0.001 0.000 26.809 216.612 4.773 167.131 -0.003 0.002 36.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT127.900S 2017-07-13T17:58:52.000+02:00 -100.73742 -100.72131 -88.15012 -10.00274 -9.98624 -9.95482 -9.94373 -9.21609 -9.20016 -7.75123 -7.04250 -7.02759 -7.02756 -7.02635 -7.01183 -7.01171 -5.77349 -5.76863 -5.76222 -0.85653 -0.81201 -0.77927 -0.69846 -0.66058 -0.53402 -0.52150 -0.47357 -0.40663 -0.40086 -0.39066 -0.38414 -0.34370 -0.32983 -0.29711 -0.29442 -0.28314 -0.24618 -0.22183 -0.07491 -0.05881 -0.03291 -0.01182 -0.00191 0.06682 0.10621 0.13683 0.17710 0.24508 0.26068 0.26498 0.30023 0.30830 0.31405 0.35311 0.38018 0.38647 0.39477 0.41395 0.42260 0.46246 0.51363 0.54583 0.54999 0.56977 0.60389 0.65336 0.66778 0.68670 0.70612 0.71133 0.75285 0.80824 0.82616 0.90669 0.93468 1.01246 1.13208 1.19111 1.26384 5.05740 5.08003 5.18505 5.84299 5.86204 5.86281 5.86888 5.88350 5.88756 7.33345 8.72830 8.86892 22.25790 22.43712 22.58580 22.67292 191.58530 217.61643 217.78814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl S C C C C H H -0.033901 0.028518 0.350153 -0.010489 0.073317 -0.445396 -0.540531 0.286270 0.292058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl S C C C C -0.033901 0.028518 0.350153 0.275782 0.073317 -0.445396 -0.248473 0.00000 6.18670978e-03 2.31272613e-01 2.75784083e-05 1.10641506e+02 1.63045529e-01 7.62720099e+01 -1.03696417e-03 4.40528974e-04 2.68092023e+01 -1.8944 -0.0036 0.0023 0.0028 8.6344 12.8587 150.0101 174.4886 228.2948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 150.0076 174.4881 228.2921 299.5908 362.4532 429.4320 431.8687 577.6504 629.5784 701.1304 760.7989 826.0897 829.8227 958.4154 1080.4076 1165.6903 1319.2336 1464.6046 1527.2274 3210.8971 3249.4585 7.9122 20.7198 8.8711 10.3239 21.5660 5.2694 10.9080 3.5620 8.8606 1.2909 7.2340 1.3645 6.9005 6.3911 1.5618 1.2359 3.3846 9.6436 7.2209 1.0969 1.0971 0.1049 0.3717 0.2724 0.5459 1.6693 0.5725 1.1987 0.7003 2.0692 0.3739 2.4670 0.5486 2.7996 3.4589 1.0741 0.9895 3.4706 12.1879 9.9232 6.6627 6.8255 0.1464 0.3581 0.0001 0.1980 1.1641 2.5320 6.6374 17.6297 7.4411 53.5053 37.2492 36.6984 41.0394 42.5721 4.6437 13.4569 30.5826 38.4612 67.5134 2.8137 6.4693 17 17 16 6 6 6 6 1 1 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.51 0.00 0.00 -0.27 0.00 0.00 -0.29 0.00 0.00 -0.02 0.00 0.00 -0.68 0.00 0.00 0.21 -0.26 0.33 0.00 0.28 0.36 0.00 -0.03 -0.31 0.00 -0.01 -0.32 0.00 -0.02 -0.26 0.00 -0.01 -0.26 0.00 0.03 -0.28 0.00 0.00 -0.32 0.00 0.01 -0.30 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 -0.31 0.00 0.00 0.55 0.00 0.00 -0.03 0.00 0.00 0.64 0.04 -0.16 0.00 -0.12 0.22 0.00 0.25 -0.22 0.00 -0.27 0.04 0.00 -0.10 0.25 0.00 -0.18 -0.15 0.00 0.13 0.22 0.00 -0.52 0.06 0.00 0.35 0.38 0.00 0.51 0.24 0.00 -0.39 0.14 0.00 -0.18 -0.14 0.00 0.06 -0.24 0.00 0.22 -0.20 0.00 -0.14 -0.03 0.00 0.00 -0.21 0.00 0.13 -0.24 0.00 -0.19 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