Gaussian 09 GINC-KIMIK2021 CBGUSER 000138301 EM64L-G09RevD.01 12-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 222.4326999999999 0 1 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14592.inp" -scrdir="/scratch/" chk=000138301.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 000138301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 7 9 11 8 10 7 8 12 10 9 11 11 13 14 15 1.7325 1.7315 1.7308 1.2289 1.2281 1.3417 1.4949 1.5052 1.4869 1.4848 1.3367 1.4836 1.0955 1.0955 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 1 1 6 4 4 6 2 2 8 5 5 7 3 3 9 6 6 6 13 13 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 119.67 125.7458 114.5842 122.5952 115.0146 122.3902 120.6797 121.2234 118.0969 115.6135 122.9718 121.4148 121.4236 121.3183 117.2581 123.1166 115.7133 121.1701 110.1637 110.1666 113.7474 108.4092 107.078 107.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 6 6 2 2 8 8 5 5 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 1 10 1 10 4 9 4 9 13 14 15 13 14 15 5 11 5 11 2 11 2 11 3 10 3 10 3 9 3 9 -179.9973 0.0297 0.0135 -179.9595 179.9966 -0.0153 -0.013 179.9751 -120.2198 120.2254 0.0016 59.7905 -59.7643 -179.9881 -0.0828 179.996 179.8921 -0.0291 -0.0012 179.9886 -179.9892 0.0006 0.0016 179.9884 -179.9874 -0.0007 0.08 -179.9076 -179.9987 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 100 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3605 LenP2D= 11911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.97D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00698 0.00900 0.00929 0.00961 0.01346 0.01636 0.01827 0.01983 0.02209 0.02289 0.07069 0.07192 0.15652 0.16000 0.16008 0.19703 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.25986 0.27583 0.31847 0.32091 0.32388 0.32517 0.33054 0.33839 0.34165 0.34188 0.34510 0.36551 0.53887 0.61014 0.88892 0.92608 RFO step: Lambda=-4.71124187D-05 EMin= 6.97503727D-03 1 2 3 0.00253495 0.00000822 0.00000000 0.00000739 0.00000439 0.00000439 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.39492 3.37561 3.37313 2.38644 2.37979 2.59059 2.84534 2.84471 2.84236 2.84242 2.58770 2.84551 2.08822 2.08822 2.07978 2.07852 2.18884 2.01583 2.12976 1.99466 2.15877 2.10174 2.11648 2.06497 2.02538 2.14025 2.11755 2.13615 2.12086 2.02617 2.14318 2.01961 2.12039 1.92336 1.92329 1.95040 1.85084 1.90659 1.90661 -3.14140 0.00010 0.00011 -3.14158 -3.14114 -0.00056 0.00054 3.14111 -2.12310 2.12346 0.00019 1.01840 -1.01822 -3.14149 -0.00134 -3.14127 3.14034 0.00042 -0.00054 3.14108 -3.14111 0.00051 -0.00003 -3.14155 3.14153 0.00001 0.00125 -3.14041 3.14119 -0.00047 0.00213 0.00050 0.00067 0.00114 -0.00034 -0.00035 -0.00089 -0.00028 -0.00177 -0.00168 -0.00105 -0.00115 -0.00006 -0.00006 -0.00073 -0.00096 0.00061 0.00035 -0.00045 -0.00060 0.00104 -0.00036 0.00019 0.00017 -0.00025 0.00003 0.00022 0.00045 0.00018 -0.00063 0.00008 -0.00024 0.00016 -0.00009 -0.00008 0.00008 -0.00008 0.00009 0.00008 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00745 0.00540 0.00552 0.00271 0.00197 -0.00002 -0.00098 -0.00046 -0.00187 -0.00161 -0.00077 -0.00063 0.00052 0.00052 -0.00001 -0.00260 -0.00088 0.00348 -0.00239 -0.00081 0.00320 -0.00019 -0.00060 0.00080 0.00143 -0.00160 0.00017 0.00155 0.00056 -0.00211 -0.00173 0.00119 0.00054 -0.00043 -0.00045 -0.00179 -0.00384 0.00325 0.00325 -0.00002 -0.00014 -0.00005 -0.00016 0.00018 -0.00017 0.00020 -0.00015 -0.00261 0.00263 0.00002 -0.00263 0.00261 0.00000 -0.00026 0.00030 -0.00015 0.00041 -0.00016 -0.00015 0.00020 0.00020 0.00000 0.00008 0.00000 0.00008 0.00026 0.00018 -0.00030 -0.00037 0.00384 -0.00104 -0.00050 0.00013 -0.00134 0.00003 -0.00219 -0.00071 -0.00445 -0.00429 -0.00084 -0.00312 -0.00038 -0.00037 -0.00241 -0.00255 0.00355 -0.00100 -0.00050 -0.00257 0.00307 -0.00170 0.00143 0.00028 -0.00222 0.00147 0.00075 0.00125 0.00053 -0.00177 0.00186 -0.00208 0.00022 -0.00073 -0.00059 0.00220 0.00034 -0.00067 -0.00066 -0.00019 0.00049 -0.00004 0.00065 -0.00313 0.00359 -0.00327 0.00345 -0.00026 0.00011 -0.00012 -0.00011 0.00026 0.00003 0.00554 -0.00382 0.00490 -0.00446 0.00321 0.00316 -0.00357 -0.00362 0.00000 -0.00055 0.00006 -0.00049 -0.00538 -0.00486 0.00389 0.00440 0.01129 0.00436 0.00502 0.00284 0.00062 0.00001 -0.00316 -0.00117 -0.00632 -0.00590 -0.00162 -0.00376 0.00014 0.00015 -0.00242 -0.00515 0.00267 0.00248 -0.00289 -0.00338 0.00627 -0.00190 0.00082 0.00108 -0.00079 -0.00013 0.00091 0.00278 0.00108 -0.00389 0.00013 -0.00089 0.00076 -0.00117 -0.00105 0.00041 -0.00351 0.00259 0.00259 -0.00021 0.00036 -0.00008 0.00049 -0.00294 0.00342 -0.00306 0.00330 -0.00286 0.00274 -0.00011 -0.00273 0.00286 0.00002 0.00528 -0.00351 0.00475 -0.00405 0.00305 0.00301 -0.00338 -0.00342 0.00000 -0.00047 0.00006 -0.00042 -0.00512 -0.00468 0.00358 0.00403 3.40621 3.37997 3.37816 2.38928 2.38041 2.59060 2.84218 2.84354 2.83604 2.83653 2.58608 2.84175 2.08836 2.08837 2.07736 2.07337 2.19151 2.01831 2.12687 1.99127 2.16504 2.09984 2.11729 2.06604 2.02459 2.14012 2.11847 2.13893 2.12195 2.02229 2.14331 2.01872 2.12115 1.92220 1.92224 1.95081 1.84733 1.90917 1.90920 3.14157 0.00046 0.00002 -3.14109 3.13911 0.00286 -0.00253 -3.13878 -2.12597 2.12620 0.00009 1.01567 -1.01535 -3.14146 0.00394 3.13841 -3.13810 -0.00363 0.00251 -3.13910 3.13870 -0.00291 -0.00003 3.14117 3.14159 -0.00041 -0.00387 3.13810 -3.13841 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002135 0.000549 0.009401 0.002537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.516799e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 7 9 11 8 10 7 8 12 10 9 11 11 13 14 15 1.7965 1.7863 1.785 1.2628 1.2593 1.3709 1.5057 1.5054 1.5041 1.5041 1.3694 1.5058 1.105 1.105 1.1006 -DE/DX = 0.0021|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0018|-DE/DX = -0.0017|-DE/DX = -0.001|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 1 1 6 4 4 6 2 2 8 5 5 7 3 3 9 6 6 6 13 13 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 119.0903 125.4111 115.4986 122.0263 114.2854 123.6883 120.421 121.2652 118.3138 116.0459 122.6272 121.3269 122.3922 121.5166 116.0911 122.7953 115.7151 121.4896 110.2006 110.1964 111.7498 106.0454 109.2394 109.2406 -DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 6 6 2 2 8 8 5 5 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 1 10 1 10 4 9 4 9 13 14 15 13 14 15 5 11 5 11 2 11 2 11 3 10 3 10 3 9 3 180.0111 0.0055 0.0061 -179.9995 180.0262 -0.0323 0.0307 -180.0278 -121.6449 121.6654 0.011 58.3502 -58.3394 -179.9939 -0.0769 180.0188 -180.0717 0.024 -0.0312 -180.0295 180.0278 0.0295 -0.0018 180.0026 179.9964 0.0008 0.0718 180.0678 -180.0229 -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 = 0.0001|-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 = 0.0|-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 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.318602 0.000000 5.432057 3.224680 0.000000 5.073414 2.915439 5.071654 0.000000 2.907049 5.069863 2.917881 5.335629 0.000000 2.703037 4.113835 4.617388 2.370640 3.585545 0.000000 1.732527 4.588821 4.098976 3.564160 2.371352 1.341733 0.000000 4.086607 2.725023 4.089235 1.228931 4.106700 1.494945 2.453748 0.000000 4.589013 1.731523 2.703795 2.367865 3.567472 2.555463 2.862032 1.484824 0.000000 2.718660 4.085798 2.724872 4.107495 1.228136 2.479618 1.486898 2.878566 2.457834 0.000000 4.092656 2.702656 1.730780 3.570467 2.367207 2.891119 2.536275 2.461840 1.336736 1.483623 0.000000 3.163322 5.242521 6.118096 2.765823 4.904954 1.505174 2.534835 2.524416 3.889684 3.904107 4.388820 0.000000 3.904610 5.361175 6.543828 2.734071 5.542918 2.145319 3.237511 2.787907 4.189934 4.508952 4.837424 1.095484 0.000000 3.904827 5.360710 6.543285 2.733907 5.542063 2.145340 3.237558 2.787745 4.189591 4.508651 4.837043 1.095462 1.777100 0.000000 2.693150 6.207871 6.694435 3.852107 5.016746 2.187247 2.730464 3.486796 4.732962 4.213368 5.001432 1.092655 1.759837 1.759823 0.000000 0.8706731 0.5216998 0.3268989 -10.04211 -10.03832 -10.01224 -10.01091 -10.00553 -9.97400 -9.91944 -9.22640 -9.22579 -9.22241 -7.05241 -7.05172 -7.04808 -7.03876 -7.03822 -7.03683 -7.03623 -7.03479 -7.03309 -1.02359 -1.02044 -0.88192 -0.85830 -0.82704 -0.78501 -0.73279 -0.67591 -0.64744 -0.57681 -0.57133 -0.52935 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97492 1.00912 1.09746 0.91748 1.78680 1.79976 1.80148 0.22809 0.22681 0.22734 0.72634 0.89392 0.90778 0.59390 0.82806 0.92840 0.74385 1.22399 0.97497 1.00926 1.10003 0.91233 1.78647 1.79992 1.80136 0.22809 0.22678 0.22738 0.72265 0.89661 0.90598 0.57872 0.82143 0.92575 0.74385 1.22399 0.97499 1.00925 1.10065 0.91188 1.79048 1.79578 1.80146 0.22770 0.22717 0.22735 0.77446 0.84330 0.90750 0.65153 0.74489 0.92551 1.13252 0.85910 0.98225 0.85156 1.36109 1.08357 0.92945 0.40740 0.18847 0.32927 1.13254 0.85908 0.98458 0.85192 1.36348 1.08254 0.92263 0.41416 0.18786 0.32334 1.17440 0.81382 0.76252 0.33636 0.90292 0.92996 0.75184 -0.15399 -0.27375 0.19350 1.17439 0.81373 0.74189 0.75820 0.81409 0.94785 0.83151 0.07842 0.19573 0.26218 1.17449 0.81372 0.79061 0.31720 0.92595 0.87624 0.72014 -0.05161 0.10299 0.16110 1.17438 0.81374 0.74579 0.67044 0.82917 0.93627 0.83139 0.02439 0.02265 0.24363 1.17448 0.81376 0.79292 0.24165 0.91859 0.88229 0.72488 -0.14251 0.08104 0.14982 1.17436 0.81377 0.74347 0.68698 0.84978 0.91376 0.83773 0.03344 -0.03149 0.24256 1.17413 0.81432 0.72461 0.71621 0.89752 0.91694 0.94312 0.16651 0.17625 0.22861 0.50650 0.23146 0.50651 0.23145 0.50959 0.24708 1.2857 1.2882 0.0017 1.8200 -83.8978 -102.4705 -86.0042 5.6102 -0.0009 -0.0063 6.8930 -11.6797 4.7867 5.6102 -0.0009 -0.0063 45.0356 32.0399 -0.0124 17.4566 16.3879 -0.0090 13.6036 11.1992 0.0187 -0.0037 -2153.8818 -1570.2343 -93.6330 40.4199 -0.0315 68.8189 -0.0149 -0.0332 0.0278 -574.2880 -392.6563 -240.8350 0.0058 -0.0035 14.4512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.464766 0.000000 5.555820 3.299287 0.000000 5.183896 2.990436 5.190778 0.000000 2.973583 5.191196 2.986826 5.460100 0.000000 2.778284 4.195633 4.715932 2.405723 3.673741 0.000000 1.796513 4.670839 4.172533 3.624280 2.424404 1.370880 0.000000 4.170845 2.795149 4.181067 1.262850 4.197251 1.505690 2.480627 0.000000 4.679891 1.786297 2.776528 2.414320 3.648828 2.584169 2.888371 1.504146 0.000000 2.777141 4.183729 2.790338 4.200770 1.259331 2.535566 1.504113 2.937921 2.509296 0.000000 4.168892 2.775548 1.784984 3.647518 2.415743 2.934390 2.553800 2.505861 1.369350 1.505778 0.000000 3.209545 5.335288 6.218291 2.806169 4.980651 1.505356 2.556744 2.546507 3.926653 3.951345 4.434544 0.000000 3.971418 5.447069 6.652606 2.753669 5.636751 2.153144 3.275502 2.805386 4.227452 4.572009 4.892634 1.105038 0.000000 3.971688 5.446457 6.652189 2.753097 5.636393 2.153089 3.275560 2.805240 4.227056 4.572018 4.892332 1.105036 1.765570 0.000000 2.673938 6.286378 6.755804 3.896417 5.037149 2.169146 2.709188 3.497278 4.747764 4.211247 5.009754 1.100574 1.798298 1.798309 0.000000 0.8356407 0.5004947 0.3136277 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= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3592 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1798.05537567231 -1797.44186862857 0.613507043732 -1798.02249865434 -0.580630025769 -1798.07870220702 -0.056203552682 -1798.30057357502 -0.221871367991 -1798.31899596177 -0.018422386751 -1798.33855771974 -0.019561757973 -1798.34085362392 -0.002295904180 -1798.34106157713 -0.000207953210 -1798.34113488179 -0.000073304657 -1798.34113881021 -0.000003928428 -1798.34114123310 -0.000002422885 -1798.34146916897 -0.000327935866 -1798.34146883395 0.000000335018 -1798.34146884111 -0.000000007161 -1798.34146944211 -0.000000600996 -1798.34146946448 -0.000000022379 -1798.34146946536 -0.000000000879 -1798.34146946557 -0.000000000201 -1798.34146946557 -0.000000000003 -1798.34146946558 -0.000000000007 -1798.34146947 21 1.793443594099e+03 -6.182201888377e+03 1.627508385201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05823854e-01 5.06809732e-01 6.60584440e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 0.027559194 -0.015380122 0.000003154 -0.025274942 0.012923040 -0.000003438 -0.021500672 -0.017818356 -0.000001017 -0.004257212 0.049997846 -0.000003711 0.003697783 -0.048082400 0.000006909 0.006408719 0.028059375 -0.000011248 -0.016936951 -0.005153671 0.000041883 0.008745550 -0.037944750 -0.000004919 0.008598567 0.016456881 0.000006408 0.001015878 0.027407426 -0.000094785 0.012224012 -0.011894282 0.000049162 0.001855039 -0.004326378 0.000021483 -0.002500172 0.006210981 0.002551361 -0.002507773 0.006214077 -0.002563443 0.002872981 -0.006669667 0.000002203 0.049997846 0.016089232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1798.35210444006 -1798.35230524673 -0.000200806676 -1798.35219031265 0.000114934083 -1798.35234515416 -0.000154841514 -1798.35236955062 -0.000024396456 -1798.35237179203 -0.000002241410 -1798.35237237439 -0.000000582363 -1798.35267206909 -0.000299694696 -1798.35267224848 -0.000000179395 -1798.35267189586 0.000000352627 -1798.35267230615 -0.000000410289 -1798.35267231869 -0.000000012546 -1798.35267231946 -0.000000000764 -1798.35267231995 -0.000000000489 -1798.35267231999 -0.000000000046 -1798.35267232002 -0.000000000028 -1798.35267232 16 1.792596337569e+03 -6.142048087181e+03 1.607959122916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.02914 0.01252 0.00723 -0.02441 -0.02156 0.00807 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22398 0.97513 1.00937 1.09831 0.92237 1.78598 1.79939 1.80164 0.22846 0.22708 0.22753 0.71184 0.88614 0.90746 0.61456 0.84586 0.94042 0.74386 1.22397 0.97519 1.00943 1.10176 0.91507 1.78547 1.79976 1.80155 0.22843 0.22697 0.22751 0.70636 0.89226 0.90663 0.59409 0.83668 0.93491 0.74386 1.22397 0.97519 1.00944 1.10227 0.91485 1.78976 1.79540 1.80160 0.22799 0.22739 0.22749 0.76218 0.83583 0.90750 0.66631 0.76081 0.93441 1.13260 0.85904 0.98561 0.86663 1.35801 1.06035 0.92627 0.41594 0.20123 0.33563 1.13261 0.85901 0.98850 0.86514 1.35974 1.05966 0.92046 0.41739 0.19813 0.32817 1.17446 0.81386 0.76361 0.36578 0.89812 0.91829 0.74384 -0.14210 -0.25277 0.20052 1.17451 0.81376 0.74032 0.78302 0.78469 0.92627 0.82076 0.06951 0.15276 0.26261 1.17456 0.81376 0.78866 0.36171 0.91249 0.86366 0.71156 -0.05094 0.09019 0.17045 1.17450 0.81379 0.74380 0.70507 0.80505 0.91440 0.81822 0.01809 0.00817 0.24576 1.17456 0.81382 0.79089 0.28939 0.90170 0.87140 0.71631 -0.12849 0.07055 0.16000 1.17448 0.81382 0.74226 0.72181 0.82592 0.89134 0.82276 0.02865 -0.03934 0.24598 1.17416 0.81433 0.72416 0.72458 0.89100 0.91519 0.93862 0.16263 0.17531 0.22553 0.50205 0.23626 0.50205 0.23627 0.50578 0.25386 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C C C H H H 0.050631 0.090084 0.093749 -0.141308 -0.128812 0.516391 -0.528210 0.163900 -0.246849 0.339877 -0.227676 -0.745517 0.261688 0.261688 0.240361 0.00000 5.34579808e-01 5.57875564e-01 6.98069310e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3588 1.4180 0.0018 1.9639 -84.3566 -102.7779 -86.7152 5.9960 -0.0006 -0.0024 6.9266 -11.4946 4.5680 5.9960 -0.0006 -0.0024 46.1868 34.5349 0.0130 18.5356 17.3987 0.0014 14.2589 11.8003 0.0186 -0.0023 -2240.5329 -1633.0980 -94.9746 43.5850 0.0049 77.0983 0.0287 0.0057 0.0390 -596.7525 -409.7309 -251.2589 0.0108 0.0048 15.8353 0 -1798.3526723 9.102E-9 0.001113 5.1497791,-8.5459822,3.3962031,4.4578883,-0.0004527,-0.0017603 C01 [X(C7H3Cl3O2)] 0.5345798 0.5578756 0.0006981 @ 0.001866644 -0.001034366 -0.000006570 -0.000401337 0.000308724 -0.000003369 -0.000470082 -0.000483655 -0.000004485 0.000119545 0.001163345 0.000043638 -0.000153831 0.000332233 0.000077011 0.000874815 0.000882523 0.000046709 -0.005061794 0.000950868 0.000071048 -0.001013744 -0.002985801 -0.000118277 0.001991249 -0.000463018 0.000038281 0.000898795 0.000120972 -0.000201275 0.001539646 0.001420345 0.000067239 0.000702458 -0.000655041 -0.000011854 -0.000127078 0.000051293 -0.000122060 -0.000120758 0.000055752 0.000123329 -0.000644528 0.000335825 0.000000633 222.4326999999999 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138301 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.4326999999999 0 1 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16502.inp" -scrdir="/scratch/" chk=000138301-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.004977 0.001101 0.010966 0.002445 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.959254e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.1399857826 150 336 150 56 56 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 6.464766 0.000000 5.555819 3.299286 0.000000 5.183896 2.990436 5.190778 0.000000 2.973583 5.191196 2.986826 5.460100 0.000000 2.778283 4.195634 4.715932 2.405723 3.673741 0.000000 1.796512 4.670839 4.172533 3.624280 2.424404 1.370879 0.000000 4.170845 2.795149 4.181067 1.262849 4.197252 1.505691 2.480628 0.000000 4.679891 1.786296 2.776528 2.414320 3.648828 2.584170 2.888372 1.504147 0.000000 2.777141 4.183728 2.790337 4.200770 1.259331 2.535566 1.504113 2.937921 2.509296 0.000000 4.168892 2.775548 1.784984 3.647518 2.415743 2.934390 2.553800 2.505861 1.369350 1.505777 0.000000 3.209545 5.335289 6.218291 2.806169 4.980651 1.505356 2.556744 2.546507 3.926654 3.951345 4.434544 0.000000 3.971417 5.447069 6.652606 2.753669 5.636751 2.153143 3.275502 2.805386 4.227452 4.572009 4.892633 1.105038 0.000000 3.971687 5.446457 6.652188 2.753096 5.636393 2.153089 3.275560 2.805239 4.227056 4.572017 4.892332 1.105037 1.765570 0.000000 2.673938 6.286378 6.755803 3.896416 5.037149 2.169146 2.709187 3.497278 4.747764 4.211247 5.009754 1.100574 1.798298 1.798309 0.000000 C7H3Cl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.4326999999999 AuxInfo=1/0/N:12,6,7,9,11,8,10,1,2,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:15ClClClO1O1C3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s4s6;s2s8;s5s7;s3s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.8356408 0.5004947 0.3136278 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= 4095 NPrTT= 19959 LenC2= 3592 LenP2D= 11801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1798.06910349398 -1797.09956625646 0.969537237513 -1797.85036934577 -0.750803089309 -1798.24694414296 -0.396574797186 -1798.17353653696 0.073407606002 -1798.28207183910 -0.108535302143 -1798.35122553580 -0.069153696697 -1798.35178906455 -0.000563528755 -1798.35237004052 -0.000580975965 -1798.35241728144 -0.000047240921 -1798.35242151034 -0.000004228898 -1798.35242241267 -0.000000902330 -1798.35262442413 -0.000202011464 -1798.35262459906 -0.000000174925 -1798.35262448345 0.000000115604 -1798.35262462251 -0.000000139060 -1798.35262464687 -0.000000024359 -1798.35262465039 -0.000000003520 -1798.35262465066 -0.000000000272 -1798.35262465064 0.000000000025 -1798.35262465066 -0.000000000017 -1798.35262465067 -0.000000000017 -1798.35262465 22 1.792596302053e+03 -6.142047887573e+03 1.607958975087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 402653184 MDV= 338431590 LenX= 338431590 LenY= 338408649 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859738. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 8.50D+02 2.06D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 2.26D+02 2.55D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 1.47D+00 3.04D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 3.90D-03 8.09D-03. 43 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 2.07D-06 2.32D-04. 19 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 5.38D-10 2.57D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 6.56D-14 3.50D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 2.08D-09 XBig12= 3.26D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 245 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.512 11.067 158.174 0.002 0.005 44.700 257.124 101.097 539.367 0.005 0.003 66.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT461.800S 2017-07-12T16:18:16.000+02:00 -100.74749 -100.74705 -100.74277 -18.81056 -18.80922 -10.05126 -10.04671 -10.02395 -10.02289 -10.01707 -9.98537 -9.92601 -9.22611 -9.22567 -9.22158 -7.05252 -7.05203 -7.04762 -7.03851 -7.03811 -7.03672 -7.03630 -7.03400 -7.03252 -1.00781 -1.00449 -0.86618 -0.84301 -0.81450 -0.77981 -0.73296 -0.67786 -0.65052 -0.57557 -0.56954 -0.52131 -0.46781 -0.44804 -0.44493 -0.43083 -0.41034 -0.40875 -0.40874 -0.39305 -0.39136 -0.37010 -0.35813 -0.33617 -0.32242 -0.31343 -0.30202 -0.29464 -0.27761 -0.26193 -0.25835 -0.25558 -0.18958 -0.08657 -0.07786 -0.07096 -0.04646 -0.00372 0.03781 0.08083 0.10550 0.11975 0.13851 0.15247 0.15591 0.19127 0.20193 0.20757 0.22743 0.23863 0.24850 0.25426 0.27601 0.29453 0.30166 0.31853 0.32006 0.32729 0.35688 0.36761 0.38172 0.39377 0.40167 0.42257 0.43018 0.44231 0.46630 0.47658 0.50351 0.51239 0.52697 0.56825 0.57684 0.61312 0.61876 0.64733 0.65334 0.66041 0.68254 0.70181 0.74039 0.75121 0.77634 0.78041 0.81158 0.82869 0.86232 0.88150 0.88572 0.93680 0.98075 0.99450 1.00478 1.02979 1.03947 1.07159 1.12563 1.18588 1.21417 1.25788 1.60059 1.69288 5.82122 5.82424 5.84534 5.85488 5.85616 5.87449 5.88064 5.89106 5.92887 8.68351 8.83577 8.88240 22.19379 22.45718 22.51361 22.52787 22.58906 22.64613 22.70682 41.48005 41.51710 217.57295 217.74626 217.79931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O C C C C C C C H H H 0.050671 0.090097 0.093708 -0.141306 -0.128807 0.516610 -0.528318 0.163732 -0.246870 0.339817 -0.227524 -0.745587 0.261696 0.261696 0.240384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O C C C C C C C 0.050671 0.090097 0.093708 -0.141306 -0.128807 0.516610 -0.528318 0.163732 -0.246870 0.339817 -0.227524 0.018190 0.00000 -4.60833367e-01 6.20142157e-01 -6.97270611e-04 1.42512345e+02 1.10670313e+01 1.58173605e+02 1.57111205e-03 4.68383875e-03 4.46996131e+01 -3.4180 -0.8844 -0.0022 -0.0009 0.0014 7.1990 48.7269 63.3779 67.8228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5345 63.3185 67.8213 95.7053 178.4567 188.8047 199.2005 256.9701 278.8238 302.9935 327.5080 344.1335 370.8272 410.6347 461.8606 501.9752 537.5800 683.2691 707.7448 721.0556 821.1097 825.6583 869.4467 995.8780 1034.4814 1036.2499 1126.3213 1196.0332 1265.7470 1397.3256 1447.1150 1453.0243 1550.9448 1563.9801 1567.7173 1621.8180 2996.2519 3072.9526 3123.2741 2.9742 1.5105 7.0518 7.2413 8.0646 31.7861 20.7543 9.7827 6.3348 7.3179 9.3244 8.1069 12.6220 8.3022 13.8967 8.5514 6.9782 5.7222 11.5893 8.8356 8.6937 9.9550 5.7141 7.0493 1.5508 2.2916 5.8202 10.6373 6.9364 1.2178 1.0998 1.0444 12.2821 10.3481 12.6543 8.1203 1.0377 1.0959 1.0998 0.0041 0.0036 0.0191 0.0391 0.1513 0.6676 0.4852 0.3806 0.2902 0.3958 0.5893 0.5657 1.0226 0.8248 1.7466 1.2696 1.1882 1.5740 3.4203 2.7066 3.4535 3.9985 2.5450 4.1192 0.9778 1.4499 4.3502 8.9654 6.5476 1.4010 1.3570 1.2991 17.4067 14.9133 18.3242 12.5842 5.4888 6.0970 6.3211 2.7307 0.1914 1.7485 1.6911 1.3020 0.0557 0.0410 0.3732 0.9921 0.0773 0.2940 0.9052 6.6420 0.2135 1.3544 14.1503 0.0474 7.0961 120.4241 16.6066 1.0930 22.2373 10.0879 114.1781 3.3609 42.7778 120.2189 36.8284 70.8355 50.1111 2.9955 16.6136 48.3903 217.5264 212.5106 20.3842 1.1622 4.7308 5.6728 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.01 0.33 0.34 0.33 -0.33 -0.34 0.33 0.00 0.00 -0.48 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.03 0.37 0.33 0.27 -0.37 -0.33 0.27 0.00 0.00 -0.57 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.25 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.30 0.11 0.27 0.52 -0.11 -0.27 0.52 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.38 0.00 0.00 0.24 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 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