Gaussian 09 GINC-KIMIK2063 CBGUSER 000272001 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 107.5172 0 1 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-926.inp" -scrdir="/scratch/" chk=000272001.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 4 5 5 6 7 5 3 4 8 9 5 10 11 6 12 13 14 15 7 16 1.7973 1.5334 1.5393 1.1083 1.1083 1.5222 1.11 1.11 1.442 1.1153 1.1153 1.1056 1.1056 1.205 1.0319 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 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 14 15 14 15 15 111.0421 110.3373 110.3359 109.5667 109.5674 105.8579 110.8483 110.2863 110.2888 109.9873 109.984 105.307 111.4341 110.0853 110.0861 109.7792 109.7775 105.5107 108.6245 107.2281 107.23 112.4213 112.4235 108.655 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 A25 A26 A27 A28 4 6 4 6 6 7 6 7 7 16 7 16 9 9 9 9 -1 -1 -2 -2 180.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1445 180.0912 180.1116 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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 179.9664 -57.9796 57.915 58.2793 -179.6668 -63.7721 -58.3465 63.7075 179.6021 179.9707 -57.9812 57.9241 -57.893 64.1551 -179.9395 57.8356 179.8837 -64.2109 179.9507 -61.5495 61.4473 57.7223 176.2221 -60.7812 -57.82 60.6798 -176.3234 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 80 100 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 1955 LenP2D= 6945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.84D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00324 0.00472 0.01651 0.03112 0.03597 0.03699 0.04075 0.04612 0.04842 0.05177 0.05679 0.05836 0.06069 0.08050 0.08114 0.08537 0.12018 0.12034 0.14144 0.16000 0.16018 0.16106 0.18797 0.21255 0.21909 0.22432 0.24349 0.28545 0.29653 0.30758 0.31949 0.32063 0.32603 0.32686 0.32782 0.32882 0.33068 0.33567 0.37910 0.43528 1.03901 RFO step: Lambda=-2.82343416D-07. 1 2 3 0.00062575 0.00000119 0.00000000 0.00000095 0.00000007 0.00000007 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 A25 A26 A27 A28 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 3.58198 2.92669 2.93886 2.09193 2.09195 2.88828 2.09158 2.09156 2.78498 2.09454 2.09448 2.08052 2.08053 2.33091 2.03006 1.94305 1.92530 1.92524 1.90183 1.90178 1.86473 1.94165 1.91778 1.91782 1.90853 1.90873 1.86781 1.97359 1.90735 1.90723 1.90741 1.90715 1.85751 1.92874 1.83448 1.83447 1.96630 1.96612 1.92463 3.13561 3.14511 3.13723 3.14043 -3.14001 -1.02392 1.02682 1.02953 -3.13756 -1.08683 -1.02646 1.08962 3.14036 3.14134 -1.01311 1.01302 -1.01453 1.11421 3.14034 1.01414 -3.14031 -1.11418 -3.14157 -1.09534 1.09552 1.02013 3.06636 -1.02597 -1.01990 1.02633 -3.06600 -0.00005 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00002 0.00000 0.00002 0.00003 0.00003 0.00033 0.00022 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00009 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00087 -0.00014 0.00005 0.00000 -0.00001 0.00020 0.00000 0.00000 0.00019 -0.00004 -0.00002 0.00005 0.00004 0.00011 0.00020 -0.00012 0.00009 0.00009 -0.00005 -0.00004 0.00004 -0.00020 0.00013 0.00014 -0.00008 -0.00008 0.00010 0.00003 0.00003 0.00003 -0.00025 -0.00005 0.00022 0.00020 0.00025 0.00025 -0.00023 -0.00023 -0.00016 -0.00002 0.00001 0.00081 0.00335 -0.00012 -0.00027 0.00001 -0.00004 -0.00018 0.00010 -0.00020 -0.00034 -0.00006 0.00011 -0.00017 0.00013 0.00011 -0.00017 0.00012 0.00011 -0.00017 0.00012 -0.00003 0.00026 -0.00033 -0.00001 0.00028 -0.00031 -0.00004 0.00025 -0.00034 0.00046 0.00000 -0.00005 0.00005 0.00005 -0.00013 0.00007 0.00007 -0.00009 0.00003 0.00005 0.00004 0.00004 0.00020 0.00029 0.00000 -0.00001 0.00000 0.00005 0.00005 -0.00009 0.00008 -0.00002 -0.00003 0.00004 0.00004 -0.00012 0.00005 -0.00002 -0.00001 0.00005 0.00012 -0.00021 -0.00004 -0.00018 -0.00018 0.00019 0.00018 -0.00002 -0.00033 0.00000 0.00005 0.00039 0.00013 0.00022 0.00005 0.00007 0.00016 -0.00001 0.00019 0.00028 0.00011 0.00011 0.00019 -0.00008 0.00013 0.00021 -0.00006 0.00007 0.00015 -0.00011 0.00005 -0.00008 0.00019 0.00000 -0.00013 0.00014 0.00010 -0.00004 0.00023 -0.00041 -0.00014 0.00000 0.00004 0.00004 0.00007 0.00007 0.00007 0.00009 -0.00001 0.00003 0.00009 0.00009 0.00031 0.00050 -0.00012 0.00008 0.00009 0.00000 0.00001 -0.00005 -0.00013 0.00011 0.00011 -0.00003 -0.00004 -0.00002 0.00008 0.00001 0.00002 -0.00020 0.00008 0.00001 0.00016 0.00007 0.00007 -0.00005 -0.00005 -0.00018 -0.00035 0.00001 0.00085 0.00374 0.00000 -0.00005 0.00006 0.00004 -0.00002 0.00009 -0.00001 -0.00006 0.00005 0.00022 0.00002 0.00005 0.00023 0.00004 0.00007 0.00018 -0.00002 0.00001 0.00002 0.00018 -0.00014 -0.00001 0.00015 -0.00017 0.00006 0.00022 -0.00010 3.58157 2.92655 2.93887 2.09197 2.09200 2.88835 2.09165 2.09164 2.78508 2.09453 2.09451 2.08061 2.08061 2.33121 2.03056 1.94293 1.92538 1.92533 1.90182 1.90179 1.86469 1.94152 1.91790 1.91794 1.90850 1.90869 1.86779 1.97367 1.90735 1.90725 1.90722 1.90723 1.85752 1.92890 1.83455 1.83453 1.96625 1.96607 1.92445 3.13526 3.14512 3.13808 3.14417 -3.14000 -1.02397 1.02688 1.02957 -3.13758 -1.08673 -1.02647 1.08956 3.14041 3.14156 -1.01309 1.01307 -1.01429 1.11425 3.14041 1.01432 -3.14033 -1.11417 -3.14155 -1.09516 1.09538 1.02012 3.06651 -1.02614 -1.01984 1.02654 -3.06610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000052 0.003818 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.365797e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 5 3 4 8 9 5 10 11 6 12 13 14 15 7 16 1.8955 1.5487 1.5552 1.107 1.107 1.5284 1.1068 1.1068 1.4738 1.1084 1.1083 1.101 1.101 1.2335 1.0743 -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 = 0.0003|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 14 15 14 15 15 111.3287 110.3116 110.3081 108.9666 108.9641 106.8414 111.2481 109.8809 109.8832 109.351 109.3622 107.0177 113.0783 109.2829 109.2763 109.2867 109.2718 106.4276 110.5086 105.1079 105.1072 112.6606 112.6505 110.2733 -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|-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 A25 A26 A27 4 6 4 6 7 6 7 16 7 9 9 9 -1 -1 -2 179.6573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 180.2013 179.75 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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 -179.9092 -58.6664 58.8322 58.988 -179.7692 -62.2705 -58.8121 62.4307 179.9294 179.9858 -58.0467 58.0421 -58.128 63.8395 179.9282 58.1057 -179.9268 -63.838 -179.9987 -62.7585 62.7684 58.4491 175.6892 -58.7838 -58.436 58.8042 -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|-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 0 107.5172 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 4.100627 0.000000 2.700917 1.533354 0.000000 5.229791 1.539302 2.532899 0.000000 1.797285 2.515912 1.522242 3.883370 0.000000 6.499408 2.463920 3.813000 1.441953 4.979394 0.000000 7.609105 3.516410 4.952625 2.646979 6.010338 1.205030 0.000000 4.421512 1.108283 2.181902 2.177252 2.757196 2.709809 3.566962 0.000000 4.421221 1.108286 2.181886 2.177263 2.757710 2.709382 3.566402 1.768575 0.000000 2.867077 2.182527 1.109976 2.768949 2.168952 4.109524 5.271702 3.103747 2.551630 0.000000 2.867921 2.182559 1.109979 2.768471 2.168912 4.109511 5.271864 2.552116 3.103758 1.764823 0.000000 5.322915 2.189177 2.769619 1.115299 4.184029 2.100368 3.200601 2.548352 3.104118 3.095530 2.538459 0.000000 5.322185 2.189192 2.769177 1.115306 4.184097 2.100352 3.200625 3.104124 2.548755 2.538493 3.094023 1.775692 0.000000 2.372702 2.810855 2.196243 4.235955 1.105624 5.175919 6.115533 2.594151 3.148358 3.107765 2.546807 4.431218 4.778036 0.000000 2.372724 2.810069 2.196265 4.235802 1.105617 5.175147 6.114448 3.146297 2.593807 2.547531 3.107789 4.777873 4.431992 1.796332 0.000000 8.580788 4.480164 5.949758 3.678913 6.939105 2.236969 1.031941 4.432878 4.432246 6.280179 6.280453 4.188513 4.188533 6.986657 6.985372 0.000000 13.8962508 0.5868980 0.5712119 -9.90794 -9.89190 -9.16582 -6.99125 -6.97769 -6.97758 -0.79405 -0.74785 -0.69405 -0.64748 -0.58176 -0.54304 -0.48341 -0.44859 -0.42919 -0.40851 -0.40026 -0.37376 -0.34518 -0.33794 -0.32041 -0.30116 -0.25229 -0.25003 -0.23859 -0.23788 0.00024 0.01778 0.02229 0.07854 0.08261 0.11248 0.11319 0.12236 0.12991 0.16084 0.16518 0.16727 0.19625 0.20482 0.20823 0.22516 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22407 0.97368 1.01208 1.07991 0.92244 1.78784 1.79777 1.80307 0.22855 0.22791 0.22761 0.73351 0.85816 0.92426 0.65022 0.86346 0.97117 1.17429 0.81426 0.72643 0.61259 0.84818 0.88043 0.93136 0.04657 0.12414 0.21317 1.17428 0.81426 0.72541 0.59435 0.85451 0.88071 0.93215 0.02984 0.11795 0.18376 1.17421 0.81425 0.72685 0.64302 0.86145 0.90173 0.94118 0.07656 0.13884 0.22576 1.17437 0.81413 0.72969 0.78022 0.75984 0.89411 0.97339 0.05859 0.14119 0.30973 1.17455 0.81386 0.76224 0.23570 0.93543 0.82718 0.79435 -0.02843 0.10843 0.15202 1.17447 0.81403 0.73951 0.51708 0.95777 0.83841 0.80462 0.18364 0.24136 0.24955 0.51223 0.27246 0.51223 0.27242 0.51018 0.26882 0.51018 0.26885 0.50428 0.26583 0.50428 0.26586 0.51012 0.22839 0.51013 0.22840 0.51923 0.19305 -1.2712 -0.5176 0.0060 1.3725 -61.6931 -48.2557 -49.6976 -0.7931 0.0107 -0.0117 -8.4777 4.9598 3.5179 -0.7931 0.0107 -0.0117 -156.4196 -2.7883 -0.1115 -27.0227 -18.1536 0.0836 -24.4708 -0.8117 -0.0377 0.0102 -2331.1827 -150.2551 -78.4449 58.4686 -0.5443 -18.8171 0.4083 0.1374 0.1669 -396.4606 -411.2034 -33.2423 -0.1247 -0.0387 -9.6495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 4.236041 0.000000 2.821162 1.548738 0.000000 5.379767 1.555178 2.563054 0.000000 1.895502 2.539753 1.528410 3.921083 0.000000 6.694419 2.527321 3.885975 1.473751 5.066213 0.000000 7.835405 3.608870 5.055387 2.707197 6.129593 1.233463 0.000000 4.554591 1.106999 2.194150 2.182456 2.787089 2.765618 3.656208 0.000000 4.553715 1.107015 2.194117 2.182434 2.785645 2.765414 3.656347 1.777926 0.000000 2.975223 2.188490 1.106815 2.796022 2.163829 4.172395 5.363085 3.107345 2.548335 0.000000 2.975273 2.188515 1.106808 2.797390 2.163969 4.173497 5.363779 2.547361 3.107346 1.779640 0.000000 5.456358 2.187590 2.784069 1.108381 4.204990 2.116485 3.247685 2.535290 3.095793 3.114929 2.560022 0.000000 5.455494 2.187482 2.783917 1.108349 4.203889 2.116272 3.247902 3.095716 2.535135 2.558369 3.116898 1.775325 0.000000 2.427528 2.844762 2.201085 4.282365 1.100966 5.278036 6.253416 2.642833 3.191459 3.101283 2.530572 4.457672 4.802669 0.000000 2.427519 2.844691 2.200961 4.281285 1.100966 5.277032 6.252726 3.193676 2.641207 2.530124 3.101290 4.802687 4.454836 1.806724 0.000000 8.850338 4.614338 6.095197 3.781458 7.101935 2.307722 1.074263 4.564707 4.565886 6.414004 6.413851 4.278313 4.279631 7.169200 7.169276 0.000000 14.0253282 0.5551860 0.5413941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10043 LenC2= 1945 LenP2D= 6880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -693.459377398910 -693.507783741405 -0.048406342496 -693.597238600009 -0.089454858604 -693.600300139623 -0.003061539614 -693.602514753252 -0.002214613629 -693.602556364533 -0.000041611280 -693.602581738856 -0.000025374324 -693.602584994404 -0.000003255548 -693.602716122937 -0.000131128533 -693.602716179711 -0.000000056774 -693.602716180696 -0.000000000985 -693.602716188506 -0.000000007810 -693.602716190416 -0.000000001910 -693.602716190522 -0.000000000106 -693.602716190534 -0.000000000012 -693.602716191 15 6.913433874924e+02 -2.262493926155e+03 5.638254902763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00109062e-01 -2.03641595e-01 2.37451842e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034223424 0.013384422 -0.000129824 0.002602736 -0.002978725 0.000025781 -0.003007794 0.002231731 -0.000011487 0.010218592 0.013210742 -0.000103581 -0.019363726 -0.014163757 0.000139466 0.028736032 0.019101746 -0.000130952 -0.019256370 -0.009729491 0.000066766 -0.000520131 0.001310730 0.000346209 -0.000510031 0.001299671 -0.000362246 0.000362045 -0.002703952 -0.000259789 0.000356677 -0.002685733 0.000301398 0.000545518 -0.003081730 -0.002481837 0.000548178 -0.003052368 0.002529133 -0.001457334 0.001763133 -0.001533929 -0.001458745 0.001797410 0.001495444 -0.032019071 -0.015703829 0.000109447 0.034223424 0.010437180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.610301433598 -693.610307579169 -0.000006145571 -693.610307544092 0.000000035077 -693.610307633058 -0.000000088966 -693.610307638009 -0.000000004951 -693.610307643185 -0.000000005177 -693.610307643277 -0.000000000092 -693.610307643291 -0.000000000014 -693.610307643 8 6.909494779943e+02 -2.248809831372e+03 5.572304210957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.682785 -9.958172 -9.932733 -9.916795 -9.916589 -9.915230 -9.903109 -9.161487 -6.987155 -6.973675 -6.973500 -0.774079 -0.741519 -0.692025 -0.647699 -0.585266 -0.543645 -0.479424 -0.449789 -0.425013 -0.409466 -0.394772 -0.367647 -0.348105 -0.335521 -0.317167 -0.306307 -0.251159 -0.248966 -0.237965 -0.237762 -0.029113 0.009255 0.009639 0.074319 0.078881 0.100199 0.112582 0.118197 0.133718 0.154985 0.163377 0.166894 0.192860 0.198737 0.204209 0.219922 0.227909 0.252457 0.265042 0.265617 0.276517 0.278371 0.312073 0.321000 0.342883 0.364741 0.403185 0.421988 0.444446 0.445562 0.461795 0.485218 0.535081 0.578597 0.626029 0.696468 0.713109 0.739563 0.834355 0.843851 0.901128 0.924578 0.955722 0.967418 0.994104 1.002382 1.038882 1.101964 1.109274 1.134082 1.154777 1.256329 1.313951 1.414989 5.908102 5.910272 5.929257 8.680137 22.373644 22.496025 22.571678 22.638649 22.644222 22.755379 217.556472 137.017133 15.958308 15.957808 15.953200 15.958492 15.957696 15.955499 21.398285 20.479809 20.497338 20.497589 2.021737 1.755547 1.912237 1.847437 1.731778 1.275123 1.270505 0.862112 1.223517 0.976519 1.417262 1.400135 1.094622 1.555105 1.464330 1.064544 2.236789 2.297968 1.296549 1.139767 2.348277 1.450714 1.291009 1.207843 0.911319 1.257709 1.096065 1.092230 1.260400 1.116043 0.922795 1.189228 1.266922 1.306449 1.106650 1.534094 1.703459 1.495272 1.294593 1.139764 1.036971 1.426882 1.374360 1.646801 1.613749 1.272011 2.330178 2.177241 2.584965 1.522266 2.210518 1.089297 1.843334 1.732681 2.846208 2.491458 3.230664 3.083800 3.157364 3.390379 3.097463 2.999435 3.168759 3.120313 3.297560 2.429211 3.012404 2.617863 2.530779 2.537860 2.790245 2.711278 3.362407 2.767328 16.521459 16.528912 16.565891 34.769566 57.380444 57.402455 57.400556 57.384999 57.372867 57.438325 561.730148 6.909494779943D+02 PT281.800S 2018-03-15T04:50:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl C C C C C C H H H H H H H H H -0.029522 -0.371415 -0.307222 -0.503849 -0.635263 0.224650 -0.520438 0.215304 0.215346 0.221004 0.220965 0.229893 0.229867 0.261485 0.261477 0.287718 0.00000 -9.91523 -9.90311 -9.16149 -6.98715 -6.97367 -6.97350 -0.77408 -0.74152 -0.69202 -0.64770 -0.58527 -0.54365 -0.47942 -0.44979 -0.42501 -0.40947 -0.39477 -0.36765 -0.34811 -0.33552 -0.31717 -0.30631 -0.25116 -0.24897 -0.23797 -0.23776 -0.02911 0.00925 0.00964 0.07432 0.07888 0.10020 0.11258 0.11820 0.13372 0.15499 0.16338 0.16689 0.19286 0.19874 0.20421 0.21992 0.22791 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-0.12088 0.04778 -0.05718 -0.08243 0.06379 -0.12966 -0.00474 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22405 0.97394 1.01230 1.08036 0.92896 1.78641 1.79814 1.80294 0.22909 0.22823 0.22790 0.70980 0.85865 0.91946 0.67023 0.89651 0.98606 1.17432 0.81427 0.72639 0.62037 0.83679 0.87863 0.93373 0.04709 0.12604 0.21129 1.17429 0.81428 0.72640 0.59639 0.84481 0.88256 0.93697 0.02052 0.11792 0.18433 1.17424 0.81426 0.72731 0.64822 0.84375 0.89877 0.94571 0.07310 0.14283 0.21749 1.17447 0.81410 0.73246 0.78563 0.72410 0.87909 0.97385 0.07456 0.15429 0.28629 1.17459 0.81395 0.76142 0.28202 0.92087 0.81562 0.78537 -0.03894 0.12015 0.16211 1.17452 0.81411 0.73863 0.55211 0.93890 0.82158 0.79690 0.17053 0.24140 0.25652 0.51240 0.27269 0.51239 0.27282 0.51097 0.26940 0.51097 0.26930 0.50697 0.26125 0.50699 0.26125 0.51129 0.22726 0.51129 0.22727 0.49926 0.22509 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl C C C C C C H H H H H H H H H -0.076850 -0.368918 -0.298476 -0.485678 -0.598851 0.202847 -0.505204 0.214905 0.214786 0.219634 0.219733 0.231776 0.231756 0.261452 0.261437 0.275651 0.00000 -6.27181450e-01 -2.34182972e-01 3.18751035e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5941 -0.5952 0.0081 1.7017 -62.9967 -48.5318 -49.7893 -0.7184 -0.0168 -0.0137 -9.2241 5.2408 3.9833 -0.7184 -0.0168 -0.0137 -171.9758 -3.3878 -0.1353 -27.8850 -20.2335 0.1595 -24.9728 -1.0073 -0.0370 0.0333 -2470.5113 -149.5143 -78.5735 65.1573 -1.3615 -20.9132 0.3909 -0.1366 0.1549 -420.8154 -436.6553 -32.9933 -0.1956 -0.1391 -10.5608 0 -693.6103076 7.809E-9 6.51E-5 -6.8578918,3.8964272,2.9614646,-0.5341463,-0.0125063,-0.0101736 C01 [X(C6H9Cl1)] -0.6271815 -0.234183 0.0031875 @ -0.000041580 -0.000012228 0.000000681 0.000051680 0.000021474 -0.000001833 -0.000070959 -0.000024095 -0.000000096 0.000020804 -0.000012184 -0.000060138 0.000033135 0.000093999 0.000000620 0.000278937 0.000128580 0.000057234 -0.000081538 -0.000094141 0.000071542 -0.000003435 -0.000015906 0.000010628 -0.000002037 -0.000019511 -0.000007642 0.000005352 0.000024610 -0.000019529 0.000006632 0.000027961 0.000017881 -0.000023771 -0.000006172 -0.000002078 0.000014078 0.000013809 -0.000009103 0.000009283 -0.000016097 0.000019004 0.000009767 -0.000017716 -0.000014688 -0.000206348 -0.000092385 -0.000062483 107.5172 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272001 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 107.5172 0 1 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23251.inp" -scrdir="/scratch/" chk=000272001-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 000272001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000273 0.000065 0.003362 0.001309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.445904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.0196361446 96 216 96 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 4.236041 0.000000 2.821161 1.548738 0.000000 5.379767 1.555178 2.563055 0.000000 1.895502 2.539752 1.528409 3.921083 0.000000 6.694419 2.527321 3.885975 1.473751 5.066213 0.000000 7.835405 3.608870 5.055388 2.707198 6.129593 1.233463 0.000000 4.554591 1.107000 2.194151 2.182457 2.787088 2.765619 3.656209 0.000000 4.553714 1.107015 2.194117 2.182434 2.785645 2.765415 3.656348 1.777926 0.000000 2.975222 2.188489 1.106814 2.796022 2.163829 4.172395 5.363085 3.107345 2.548335 0.000000 2.975272 2.188515 1.106808 2.797390 2.163968 4.173498 5.363779 2.547361 3.107345 1.779640 0.000000 5.456357 2.187589 2.784069 1.108381 4.204988 2.116485 3.247686 2.535290 3.095793 3.114929 2.560022 0.000000 5.455494 2.187482 2.783918 1.108349 4.203889 2.116272 3.247902 3.095717 2.535135 2.558370 3.116899 1.775325 0.000000 2.427528 2.844761 2.201085 4.282365 1.100965 5.278037 6.253416 2.642833 3.191459 3.101283 2.530571 4.457672 4.802670 0.000000 2.427518 2.844692 2.200961 4.281285 1.100967 5.277033 6.252727 3.193676 2.641208 2.530124 3.101290 4.802687 4.454836 1.806724 0.000000 8.850338 4.614338 6.095197 3.781458 7.101934 2.307722 1.074263 4.564707 4.565886 6.414003 6.413851 4.278313 4.279630 7.169200 7.169276 0.000000 C6H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,4,2,3,5,1/CRV:1.2,2.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 14.0253323 0.5551860 0.5413941 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= 2080 NPrTT= 10043 LenC2= 1945 LenP2D= 6880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.03D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -693.476945850443 -693.518578649884 -0.041632799441 -693.603152609602 -0.084573959718 -693.606867846826 -0.003715237224 -693.610123785316 -0.003255938491 -693.610202164236 -0.000078378920 -693.610240013388 -0.000037849151 -693.610245263317 -0.000005249929 -693.610295473170 -0.000050209853 -693.610295526107 -0.000000052937 -693.610295527003 -0.000000000897 -693.610295539041 -0.000000012038 -693.610295541355 -0.000000002314 -693.610295541615 -0.000000000260 -693.610295541622 -0.000000000007 -693.610295541626 -0.000000000004 -693.610295542 16 6.909495121542e+02 -2.248809911112e+03 5.572304672716e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11795217. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 1.38D+02 5.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 7.03D+01 2.61D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 5.94D-01 1.48D-01. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 1.19D-04 1.99D-03. 22 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 3.78D-08 3.88D-05. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 3.50D-12 3.38D-07. 1 vectors produced by pass 6 Test12= 3.95D-15 1.96D-09 XBig12= 3.06D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.321 13.066 55.980 0.001 0.000 46.640 171.475 37.589 91.851 0.002 0.000 73.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT223.200S 2018-03-15T04:51:54.000+01:00 -100.68278 -9.95817 -9.93273 -9.91679 -9.91659 -9.91523 -9.90311 -9.16149 -6.98715 -6.97367 -6.97350 -0.77408 -0.74152 -0.69202 -0.64770 -0.58527 -0.54365 -0.47942 -0.44979 -0.42501 -0.40947 -0.39477 -0.36765 -0.34810 -0.33552 -0.31717 -0.30631 -0.25116 -0.24897 -0.23796 -0.23776 -0.02911 0.00925 0.00964 0.07432 0.07888 0.10020 0.11258 0.11820 0.13372 0.15499 0.16338 0.16690 0.19286 0.19874 0.20421 0.21992 0.22791 0.25246 0.26504 0.26562 0.27652 0.27837 0.31207 0.32100 0.34288 0.36474 0.40319 0.42199 0.44444 0.44556 0.46179 0.48522 0.53508 0.57859 0.62603 0.69647 0.71311 0.73957 0.83436 0.84385 0.90113 0.92458 0.95572 0.96742 0.99410 1.00238 1.03888 1.10196 1.10927 1.13408 1.15478 1.25633 1.31395 1.41499 5.90811 5.91028 5.92925 8.68014 22.37365 22.49603 22.57168 22.63865 22.64422 22.75538 217.55647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl C C C C C C H H H H H H H H H -0.076849 -0.368912 -0.298468 -0.485660 -0.598850 0.202840 -0.505204 0.214900 0.214782 0.219631 0.219731 0.231770 0.231751 0.261450 0.261434 0.275654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl C C C C C C -0.076849 0.060771 0.140894 -0.022139 -0.075966 0.202840 -0.229550 0.00000 6.30623699e-01 2.24782049e-01 1.44554321e-03 1.10320917e+02 1.30658047e+01 5.59804112e+01 6.36682899e-04 -3.06461986e-04 4.66398178e+01 -42.6874 -8.7332 -5.3738 0.0024 0.0037 0.0040 47.5263 83.0247 84.7344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4259 83.0183 84.0180 126.1950 172.7721 291.2902 327.5229 359.0508 503.7443 636.4675 642.5256 677.5221 736.9015 775.3249 887.0696 933.2794 1020.7490 1044.0504 1051.5047 1079.0689 1118.6026 1228.3055 1235.9482 1279.1908 1283.5797 1286.3266 1327.8807 1347.8915 1455.6816 1460.0209 1468.6910 1482.8767 2142.6565 2971.1500 2987.8894 2997.2293 3015.6677 3040.1025 3050.2045 3065.9215 3132.5478 3430.6964 4.4067 4.7392 2.0038 2.3895 5.6628 6.2970 3.0322 3.7659 5.4581 1.2296 1.2378 5.9311 1.0880 1.1651 1.3071 4.9038 4.7798 3.1317 1.3052 3.2052 1.1853 1.1940 1.3264 1.2441 1.1595 1.0520 1.3437 1.4879 1.0922 1.0918 1.0738 1.0986 6.0470 1.0583 1.0597 1.0589 1.0998 1.1030 1.0565 1.1051 1.1114 1.1586 0.0058 0.0192 0.0083 0.0224 0.0996 0.3148 0.1916 0.2860 0.8160 0.2935 0.3011 1.6041 0.3481 0.4126 0.6060 2.5165 2.9343 2.0113 0.8503 2.1989 0.8738 1.0613 1.1938 1.1994 1.1256 1.0256 1.3960 1.5927 1.3636 1.3712 1.3647 1.4234 16.3566 5.5045 5.5741 5.6044 5.8928 6.0061 5.7915 6.1200 6.4256 8.0341 2.4063 1.2147 0.1136 0.8027 3.1780 2.3493 7.3056 1.4415 17.5057 76.8237 76.7012 37.4059 10.8539 1.4951 0.6444 1.2029 6.5288 1.7620 0.1131 5.9695 0.2353 4.8211 0.0698 10.0799 2.0496 0.0183 24.9774 2.5476 4.2892 0.1548 0.0458 18.7597 9.5139 12.7668 5.1316 43.4105 3.2120 1.9839 27.8404 53.4176 26.1436 67.3519 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.03 -0.24 0.00 -0.03 -0.24 -0.02 -0.05 -0.12 0.02 0.05 -0.12 -0.11 -0.07 -0.23 0.11 0.07 -0.23 0.12 0.13 -0.28 -0.12 -0.13 -0.27 0.00 0.00 0.49 -0.02 0.15 0.00 0.01 -0.24 0.00 0.00 -0.21 0.00 0.07 -0.16 0.00 0.10 -0.10 0.00 -0.01 0.03 0.00 -0.14 0.31 0.00 0.00 -0.23 0.00 -0.01 -0.23 0.01 -0.04 -0.20 0.00 -0.04 -0.20 0.01 0.14 -0.17 0.00 0.14 -0.17 -0.01 0.18 -0.09 -0.01 0.18 -0.10 0.00 -0.24 0.53 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.02 0.08 -0.13 0.23 -0.08 0.13 0.23 0.07 -0.17 0.29 -0.07 0.17 0.29 0.04 -0.20 -0.28 -0.04 0.21 -0.28 -0.05 0.22 -0.28 0.04 -0.22 -0.28 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 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