Gaussian 09 GINC-KIMIK2099 CBGUSER 000154395 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.41479999999984 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19687.inp" -scrdir="/scratch/" chk=000154395.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154395 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 9 9 10 11 7 8 9 20 10 12 11 13 14 15 16 21 17 22 18 23 19 24 18 25 19 26 27 28 1.793 1.8148 1.8048 1.726 1.726 1.4947 1.5485 1.5848 1.0842 1.3948 1.3949 1.3673 1.3702 1.3949 1.3949 1.3949 1.077 1.3949 1.076 1.3948 1.0871 1.3949 1.0871 1.3948 1.0862 1.3948 1.0861 1.086 1.086 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 4 4 7 5 5 8 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 7 14 14 8 15 15 16 21 21 17 22 22 18 23 23 19 24 24 18 25 25 19 26 26 16 27 27 17 28 28 112.639 115.5263 106.4057 116.4932 105.1438 98.3932 121.6433 118.3479 120.0088 119.7341 116.3598 123.9061 106.3104 108.2988 114.3908 105.8789 109.3448 112.1212 121.3191 118.6928 119.9881 123.2285 118.6932 118.0783 119.995 125.4114 114.5767 118.0131 125.989 115.836 120.0097 120.905 119.0852 120.0015 120.9093 119.0891 120.0032 120.0868 119.9091 120.0061 120.0673 119.9184 119.9951 120.0155 119.9893 119.995 120.0102 119.9944 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 4 4 7 7 5 5 8 8 7 7 21 21 8 8 22 22 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 26 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 4 14 4 14 16 21 16 21 5 15 5 15 17 22 17 22 18 23 18 23 19 24 19 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15 28 -110.448 69.5642 112.2636 -67.7242 4.2514 -175.7364 114.1561 -65.8298 -108.9944 71.0196 -1.305 178.7091 59.9991 -59.0789 -176.1905 -75.614 165.308 48.1964 172.7569 53.6788 -63.4328 0.0217 -179.9853 -179.9907 0.0023 179.9871 1.5649 -0.0009 -178.4231 0.0315 -179.9903 -179.9837 -0.0055 179.9836 -4.8515 -0.0018 175.1632 179.9887 -0.0287 -0.0045 179.9781 179.9869 0.0472 0.0077 -179.932 0.0018 -179.6568 178.5878 -1.0709 0.0067 178.9668 -175.6476 3.3124 0.0053 179.905 -179.9776 -0.0779 -0.003 -179.7579 179.9379 0.1829 -0.004 -179.9037 179.6553 -0.2445 -0.0044 179.7506 -178.966 0.789 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|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|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-06 156 168 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 28 28 28 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= 11628 NPrTT= 55699 LenC2= 10034 LenP2D= 30543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.81D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00793 0.01433 0.01634 0.01855 0.02145 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02226 0.02245 0.02263 0.02409 0.02509 0.02797 0.05644 0.05781 0.06964 0.07692 0.08779 0.13985 0.14796 0.15983 0.16000 0.16000 0.16002 0.16008 0.16025 0.16196 0.20084 0.20728 0.21088 0.21866 0.22027 0.22502 0.22551 0.24436 0.24860 0.24977 0.25054 0.25219 0.25545 0.25992 0.26486 0.27089 0.29278 0.30452 0.32845 0.34475 0.35099 0.35150 0.35252 0.35270 0.35278 0.35337 0.35568 0.36010 0.36327 0.36566 0.41932 0.42520 0.43090 0.44518 0.45416 0.46308 0.46438 0.46479 0.46494 0.48768 0.49817 0.50048 0.57771 RFO step: Lambda=-3.30742356D-07. 1 2 3 0.00185272 0.00000154 0.00000000 0.00000090 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.55224 3.53195 3.53027 3.45980 3.45953 2.90875 2.90863 2.94137 2.09289 2.68417 2.68680 2.68426 2.68662 2.66211 2.66218 2.66394 2.06219 2.66381 2.06222 2.66565 2.06649 2.66564 2.06647 2.66807 2.06887 2.66811 2.06886 2.06899 2.06899 1.99313 1.98655 1.84837 1.98544 1.84854 1.77570 2.11219 2.14537 2.02546 2.11324 2.14413 2.02566 1.86645 1.86598 2.01695 1.88449 1.91217 1.91307 2.11405 2.02293 2.14615 2.11440 2.02304 2.14570 2.13035 2.08371 2.06890 2.13055 2.08354 2.06893 2.08299 2.08998 2.11020 2.08325 2.08980 2.11012 2.09669 2.08769 2.09880 2.09644 2.08780 2.09894 2.08468 2.08966 2.10883 2.08473 2.08966 2.10879 -1.98950 1.13161 1.97349 -1.18859 0.03757 -3.12451 2.01017 -1.11141 -1.95229 1.20931 -0.01680 -3.13839 1.16647 -0.94265 -3.00752 -1.15739 3.01668 0.95181 -3.13691 1.03715 -1.02772 -0.04066 3.11308 3.12007 -0.00937 -3.11797 0.04652 0.00408 -3.11461 0.03812 -3.11481 -3.12218 0.00807 3.11962 -0.04152 -0.00289 3.11915 -3.12407 0.01226 0.00596 -3.14090 3.12523 -0.01148 -0.00557 3.14091 0.00448 -3.13487 3.12336 -0.01599 -0.00467 3.13514 -3.12687 0.01294 0.00307 3.13949 -3.13319 0.00323 -0.00239 -3.13939 3.13426 -0.00274 -0.00813 3.13869 3.13121 -0.00515 0.00735 -3.13888 -3.13245 0.00451 0.00020 -0.00016 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00005 0.00002 0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00007 -0.00010 0.00003 0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00022 -0.00034 -0.00001 0.00013 0.00020 -0.00002 -0.00005 0.00005 0.00008 -0.00006 0.00004 -0.00010 0.00001 0.00003 0.00003 0.00005 0.00002 0.00008 0.00002 0.00004 0.00001 0.00005 0.00001 0.00005 0.00002 0.00004 0.00003 0.00002 0.00002 -0.00010 -0.00001 -0.00002 0.00000 0.00000 0.00017 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 -0.00013 0.00005 0.00009 0.00008 -0.00007 0.00000 0.00007 -0.00010 0.00000 0.00009 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 -0.00006 0.00005 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00028 0.00025 0.00039 0.00037 0.00021 0.00018 -0.00024 -0.00029 -0.00036 -0.00041 -0.00016 -0.00021 -0.00022 -0.00017 -0.00033 -0.00006 -0.00001 -0.00017 -0.00015 -0.00010 -0.00026 0.00006 0.00000 0.00008 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00008 0.00000 -0.00003 0.00005 0.00004 0.00001 0.00000 -0.00008 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00085 -0.00077 -0.00014 -0.00017 -0.00012 0.00006 0.00017 0.00010 0.00006 0.00018 0.00005 0.00014 0.00007 0.00004 0.00005 0.00000 0.00005 0.00003 0.00008 -0.00002 0.00006 -0.00002 0.00005 0.00006 0.00003 0.00008 0.00001 0.00001 0.00003 -0.00010 0.00023 0.00020 -0.00012 0.00010 -0.00030 -0.00017 0.00018 -0.00001 0.00030 -0.00043 0.00012 0.00041 -0.00040 -0.00015 0.00049 0.00008 -0.00038 0.00009 0.00003 -0.00011 0.00023 -0.00007 -0.00016 0.00006 -0.00009 0.00003 -0.00001 -0.00006 0.00007 0.00011 -0.00014 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00011 0.00006 0.00005 -0.00002 0.00000 0.00002 0.00013 -0.00010 -0.00002 0.00174 0.00131 0.00180 0.00137 0.00193 0.00150 0.00102 0.00194 0.00112 0.00204 0.00077 0.00169 0.00059 0.00009 -0.00033 0.00064 0.00014 -0.00028 0.00074 0.00024 -0.00017 0.00034 -0.00017 0.00074 0.00022 0.00004 0.00014 -0.00037 -0.00027 -0.00002 0.00063 -0.00089 -0.00024 -0.00049 -0.00035 0.00038 0.00052 -0.00040 -0.00049 0.00009 0.00000 0.00052 0.00050 -0.00010 -0.00012 0.00021 0.00008 0.00011 -0.00002 -0.00019 0.00013 -0.00033 -0.00001 -0.00027 -0.00015 -0.00018 -0.00006 0.00031 -0.00007 0.00033 -0.00005 0.00013 0.00001 0.00025 0.00013 -0.00017 0.00021 -0.00049 -0.00011 0.00107 -0.00112 -0.00015 -0.00005 0.00009 0.00005 0.00013 0.00016 0.00014 0.00012 0.00010 0.00004 0.00008 0.00007 0.00008 0.00005 0.00008 0.00010 0.00010 0.00001 0.00006 0.00003 0.00006 0.00012 0.00005 0.00011 0.00004 0.00003 0.00004 -0.00020 0.00021 0.00018 -0.00013 0.00010 -0.00013 -0.00013 0.00014 -0.00001 0.00029 -0.00041 0.00010 0.00039 -0.00046 -0.00028 0.00054 0.00017 -0.00030 0.00002 0.00003 -0.00004 0.00014 -0.00007 -0.00006 0.00003 -0.00009 0.00006 -0.00003 -0.00006 0.00009 0.00007 -0.00010 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00009 0.00007 0.00003 -0.00002 0.00002 0.00001 0.00011 -0.00008 -0.00003 0.00201 0.00156 0.00219 0.00174 0.00214 0.00169 0.00078 0.00165 0.00076 0.00164 0.00061 0.00148 0.00037 -0.00008 -0.00066 0.00058 0.00013 -0.00045 0.00059 0.00014 -0.00044 0.00040 -0.00017 0.00082 0.00025 0.00006 0.00015 -0.00037 -0.00028 -0.00007 0.00055 -0.00089 -0.00027 -0.00044 -0.00031 0.00039 0.00052 -0.00047 -0.00054 0.00007 0.00000 0.00053 0.00049 -0.00005 -0.00010 0.00019 0.00006 0.00010 -0.00003 -0.00018 0.00015 -0.00031 0.00002 -0.00027 -0.00012 -0.00020 -0.00006 0.00028 -0.00010 0.00033 -0.00005 0.00014 0.00000 0.00027 0.00013 -0.00016 0.00022 -0.00050 -0.00012 3.55331 3.53083 3.53012 3.45975 3.45961 2.90879 2.90876 2.94152 2.09302 2.68430 2.68689 2.68430 2.68670 2.66218 2.66226 2.66399 2.06226 2.66392 2.06231 2.66567 2.06656 2.66567 2.06653 2.66819 2.06892 2.66822 2.06890 2.06902 2.06903 1.99293 1.98677 1.84855 1.98531 1.84864 1.77557 2.11206 2.14551 2.02544 2.11353 2.14372 2.02576 1.86684 1.86552 2.01666 1.88503 1.91234 1.91276 2.11407 2.02296 2.14610 2.11453 2.02297 2.14564 2.13038 2.08362 2.06896 2.13052 2.08348 2.06902 2.08306 2.08988 2.11024 2.08322 2.08983 2.11012 2.09668 2.08771 2.09879 2.09635 2.08786 2.09897 2.08466 2.08968 2.10883 2.08484 2.08958 2.10876 -1.98749 1.13317 1.97568 -1.18685 0.03971 -3.12282 2.01095 -1.10976 -1.95153 1.21095 -0.01620 -3.13690 1.16684 -0.94273 -3.00818 -1.15681 3.01681 0.95136 -3.13632 1.03729 -1.02816 -0.04026 3.11291 3.12089 -0.00913 -3.11791 0.04667 0.00371 -3.11489 0.03806 -3.11426 -3.12307 0.00780 3.11918 -0.04183 -0.00250 3.11967 -3.12454 0.01172 0.00603 -3.14089 3.12577 -0.01099 -0.00562 3.14081 0.00467 -3.13481 3.12346 -0.01603 -0.00485 3.13529 -3.12718 0.01296 0.00281 3.13937 -3.13339 0.00317 -0.00211 -3.13949 3.13459 -0.00279 -0.00799 3.13869 3.13148 -0.00503 0.00718 -3.13867 -3.13295 0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000030 0.008255 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.350349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 9 9 9 10 11 7 8 9 20 10 12 11 13 14 15 16 21 17 22 18 23 19 24 18 25 19 26 27 28 1.8798 1.869 1.8681 1.8308 1.8307 1.5392 1.5392 1.5565 1.1075 1.4204 1.4218 1.4205 1.4217 1.4087 1.4088 1.4097 1.0913 1.4096 1.0913 1.4106 1.0935 1.4106 1.0935 1.4119 1.0948 1.4119 1.0948 1.0949 1.0949 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 4 4 7 5 5 8 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 7 14 14 8 15 15 16 21 21 17 22 22 18 23 23 19 24 24 18 25 25 19 26 26 16 27 27 17 28 28 114.1982 113.8212 105.904 113.7571 105.9137 101.7399 121.0194 122.9208 116.0502 121.0797 122.8494 116.0618 106.9398 106.9128 115.5625 107.9732 109.5593 109.6106 121.126 115.9054 122.9652 121.146 115.9115 122.9396 122.0601 119.3878 118.5395 122.0715 119.3781 118.5412 119.3465 119.7471 120.9057 119.3613 119.7369 120.9012 120.1315 119.6161 120.2524 120.1174 119.6219 120.2607 119.4436 119.7289 120.8268 119.4461 119.7285 120.8248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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|-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 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 4 4 7 7 5 5 8 8 7 7 21 21 8 8 22 22 10 10 23 23 11 11 24 24 12 12 25 25 13 13 26 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 4 14 4 14 16 21 16 21 5 15 5 15 17 22 17 22 18 23 18 23 19 24 19 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15 -113.9901 64.8362 113.0728 -68.1009 2.1527 -179.021 115.1743 -63.6791 -111.8582 69.2884 -0.9629 -179.8163 66.8339 -54.0098 -172.3182 -66.3133 172.8429 54.5345 -179.7319 59.4243 -58.8841 -2.3297 178.3664 178.7669 -0.537 -178.6465 2.6657 0.234 -178.4539 2.1844 -178.4654 -178.8879 0.4623 178.7411 -2.3791 -0.1658 178.7141 -178.9958 0.7024 0.3416 -179.9601 179.0626 -0.6575 -0.3191 179.9608 0.2568 -179.615 178.9554 -0.9164 -0.2674 179.6302 -179.1563 0.7413 0.1761 179.8796 -179.5186 0.185 -0.1368 -179.874 179.58 -0.1571 -0.466 179.8338 179.405 -0.2953 0.421 -179.8449 -179.476 -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 = -0.0001|-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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887232 0.000000 2.916182 2.888476 0.000000 5.525801 3.884694 5.172760 0.000000 5.628465 4.921474 3.938581 3.549415 0.000000 2.841320 2.776790 2.814771 3.082810 3.082686 0.000000 3.331646 3.222867 4.192150 2.725367 4.058881 1.494668 0.000000 3.543823 4.209437 3.218693 4.042252 2.726684 1.548481 2.532511 0.000000 1.792981 1.814836 1.804805 4.115667 4.070234 1.584772 2.605188 2.664339 0.000000 4.575349 3.691052 5.127003 1.726026 4.259530 2.523316 1.394839 3.550328 3.634054 0.000000 4.768884 4.998800 3.674100 4.202174 1.725974 2.523377 3.536106 1.367285 3.622615 4.205598 0.000000 3.143805 3.956918 4.879146 4.016630 5.238830 2.481850 1.394868 3.146990 3.207214 2.416064 4.364613 0.000000 3.414858 4.950483 3.874964 5.157074 4.016455 2.481804 3.080305 1.370197 3.253877 4.296763 2.416000 3.074027 0.000000 5.436076 4.704407 6.421169 2.690143 5.548458 3.798164 2.415856 4.720861 4.808870 1.394918 5.423755 2.789667 5.234259 0.000000 5.701081 6.316835 4.650126 5.465281 2.690098 3.798263 4.703381 2.368680 4.808066 5.405783 1.394914 5.307073 2.789750 6.509061 0.000000 4.301374 4.915789 6.225083 4.515557 6.331382 3.770774 2.415938 4.425559 4.495063 2.789812 5.547956 1.394887 4.287863 2.415869 6.427318 0.000000 4.628360 6.278657 4.810457 6.229377 4.515418 3.770727 4.370963 2.370320 4.536734 5.476902 2.789722 4.308622 1.394868 6.351908 2.415939 5.377308 0.000000 5.323168 5.234766 6.889485 3.992794 6.461951 4.283971 2.789707 5.077146 5.160007 2.416110 5.996981 2.416018 5.230677 1.394828 6.957881 1.394846 6.309273 0.000000 5.642909 6.864392 5.142478 6.359510 3.992779 4.284008 5.042101 2.735958 5.181442 5.947908 2.416089 5.284165 2.416025 6.916142 1.394925 6.354394 1.394832 7.094634 0.000000 3.668738 2.720695 2.865491 2.431024 2.407048 1.084211 2.079650 2.109620 2.046612 2.538287 2.513932 3.347032 3.335540 3.929288 3.905566 4.494313 4.478720 4.724156 4.703569 0.000000 2.589289 4.215152 4.700072 4.924187 5.602568 2.763669 2.201495 3.148775 3.162893 3.424711 4.482030 1.077008 2.675440 3.863006 5.275068 2.086936 3.859465 3.352174 5.022937 3.793324 0.000000 2.803138 4.822541 4.077415 5.521864 4.909504 2.740826 3.062649 2.183603 3.187903 4.400047 3.414862 2.629267 1.076048 5.183989 3.862000 3.798361 2.100416 4.940468 3.360117 3.766361 1.911964 0.000000 6.440485 5.381891 7.237789 2.842045 6.039111 4.684730 3.407063 5.605400 5.695337 2.164548 6.148394 3.876660 6.218469 1.087092 7.228785 3.394796 7.288353 2.145110 7.740439 4.627913 4.949323 6.237143 0.000000 6.700631 7.090162 5.338467 5.960367 2.842103 4.684859 5.599411 3.364455 5.684093 6.144941 2.164609 6.303804 3.876768 7.249396 1.087116 7.384516 3.394907 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4.872909 6.401411 4.623775 6.533714 3.901663 2.477203 4.562445 4.599298 2.795044 5.715977 1.409697 4.556017 2.437465 6.645646 0.000000 4.561006 6.402700 4.895610 6.502538 4.624037 3.900995 4.555345 2.477199 4.603347 5.694162 2.795432 4.562761 1.409629 6.621986 2.437503 5.666884 0.000000 5.611438 5.201243 7.027038 4.084477 6.659474 4.411982 2.873192 5.225928 5.259645 2.433533 6.180242 2.445178 5.508630 1.410603 7.184349 1.411884 6.609492 0.000000 5.596491 7.026686 5.207536 6.629393 4.084532 4.411810 5.226728 2.873027 5.256668 6.166347 2.433741 5.526369 2.444962 7.171845 1.410594 6.624009 1.411902 7.374124 0.000000 3.801627 2.851499 2.846566 2.469130 2.471802 1.107508 2.128408 2.128485 2.085851 2.579550 2.580648 3.455639 3.455162 3.987957 3.988990 4.605058 4.605097 4.821468 4.822003 0.000000 2.708810 4.138619 4.845775 5.010491 5.735880 2.815075 2.176026 3.179091 3.194902 3.408862 4.551299 1.091262 2.838631 3.903846 5.405364 2.155930 4.048756 3.423386 5.199622 3.852861 0.000000 2.728818 4.850005 4.179971 5.708783 5.010596 2.813211 3.157316 2.175852 3.211885 4.520582 3.408940 2.817613 1.091279 5.368663 3.903644 4.019710 2.155902 5.163387 3.423278 3.851716 2.052075 0.000000 6.684600 5.329118 7.247745 2.838253 6.167327 4.746744 3.464940 5.714130 5.726954 2.170036 6.299188 3.906311 6.454452 1.093541 7.414384 3.436347 7.549014 2.184085 7.981073 4.642250 4.997249 6.415572 0.000000 6.661040 7.245429 5.308653 6.145581 2.838148 4.747418 5.725453 3.464724 5.715149 6.300046 2.169949 6.482509 3.906031 7.421178 1.093529 7.579222 3.436340 8.001273 2.184018 4.643664 6.454467 4.997047 8.013082 0.000000 4.930674 5.654269 7.124353 5.718437 7.476522 4.771479 3.459879 5.287100 5.326727 3.889747 6.495780 2.170533 5.014806 3.433007 7.307378 1.094798 6.013425 2.179335 7.095631 5.576456 2.472153 4.318063 4.348716 8.282047 0.000000 4.930570 7.126480 5.685844 7.442540 5.718710 4.770508 5.275685 3.459871 5.334340 6.468710 3.890134 5.015048 2.170531 7.275651 3.433090 6.004678 1.094793 7.071404 2.179436 5.576261 4.342612 2.472201 8.243340 4.348762 6.160394 0.000000 6.582281 6.154771 8.107935 4.926811 7.667571 5.506730 3.968036 6.286615 6.324172 3.425958 7.211521 3.442166 6.500188 2.172616 8.163348 2.185503 7.536506 1.094860 8.309605 5.891279 4.330856 6.115620 2.515246 8.958557 2.524519 7.927326 0.000000 6.566033 8.107441 6.160910 7.635446 4.926791 5.506569 6.287652 3.967871 6.320856 7.197052 3.426115 6.519091 3.441981 8.150088 2.172604 7.552669 2.185500 8.310026 1.094861 5.891880 6.153740 4.330803 8.936604 2.515149 7.954509 2.524639 9.201679 0.000000 0.2794891 0.2191828 0.2005478 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= 245 245 245 245 245 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11628 NPrTT= 55699 LenC2= 9954 LenP2D= 30145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 244 244 244 244 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2837.62601358801 -2837.22700209780 0.399011490215 -2837.87424859772 -0.647246499921 -2837.92931205631 -0.055063458594 -2837.97467428068 -0.045362224368 -2837.98011611999 -0.005441839308 -2837.98128096065 -0.001164840663 -2837.98163637409 -0.000355413442 -2837.98165435100 -0.000017976907 -2837.98165619111 -0.000001840109 -2837.98167465139 -0.000018460285 -2837.98167500474 -0.000000353346 -2837.98167469297 0.000000311774 -2837.98167531904 -0.000000626071 -2837.98167533779 -0.000000018752 -2837.98167533847 -0.000000000680 -2837.98167533846 0.000000000013 -2837.98167533855 -0.000000000094 -2837.98167534 18 2.830209268775e+03 -1.110144533634e+04 3.240471604444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604716. IVT= 206590 IEndB= 206590 NGot= 2818572288 MDV= 2341686573 LenX= 2341686573 LenY= 2341624628 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70457763e-02 1.26987318e+00 -7.57992677e-01 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 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000228680 -0.001107420 -0.035554569 -0.023797967 -0.009131750 0.013605015 0.026121007 -0.005772758 0.006488173 0.005508377 -0.011536083 0.041753466 -0.003721408 -0.013950805 0.039642419 0.018516359 -0.018950131 0.010102558 0.015698239 -0.014750799 -0.012925029 -0.066790266 -0.047513882 -0.004631515 -0.002109592 0.026633064 0.009426980 -0.012144806 0.012116225 -0.025045036 0.029004480 0.021774906 -0.011778258 -0.019103654 0.013575886 -0.010646564 0.029367793 0.018517335 -0.025344633 -0.009840432 0.005519791 0.007531320 0.013404673 0.006426203 0.009393044 -0.003765495 0.003727487 -0.008137141 0.004191441 0.005559161 -0.013359368 -0.007985330 0.005439886 -0.001940807 0.007419075 0.005846200 -0.001503778 0.000587017 -0.002283395 0.014824817 0.009152766 -0.005845725 -0.000655052 -0.010241875 -0.004794405 -0.001068616 -0.001540435 -0.000012619 0.005560349 0.002206370 -0.000102921 0.005281275 -0.001270258 0.001720756 -0.005734854 0.001501461 0.002384770 -0.005786319 -0.005506177 0.003297091 0.000334020 0.005367316 0.003213932 0.000168102 0.066790266 0.016223752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2838.01552217227 -2838.01554572025 -0.000023547976 -2838.01554524569 0.000000474559 -2838.01554608155 -0.000000835863 -2838.01554611641 -0.000000034865 -2838.01554613000 -0.000000013587 -2838.01554613123 -0.000000001227 -2838.01554613129 -0.000000000060 -2838.01554613125 0.000000000043 -2838.01554613 9 2.828724632872e+03 -1.100244279516e+04 3.191903717480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604716. IVT= 206590 IEndB= 206590 NGot= 2818572288 MDV= 2341686573 LenX= 2341686573 LenY= 2341624628 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725247 -100.720925 -100.720845 -100.711561 -100.711459 -10.085243 -9.980372 -9.980350 -9.964222 -9.951383 -9.951294 -9.930349 -9.930273 -9.929406 -9.929375 -9.928323 -9.928312 -9.925259 -9.925200 -9.204220 -9.199712 -9.199614 -9.190645 -9.190544 -7.030464 -7.026321 -7.026224 -7.016307 -7.016210 -7.016109 -7.015895 -7.011387 -7.011300 -7.011258 -7.011167 -7.002626 -7.002520 -7.002453 -7.002353 -0.863330 -0.825280 -0.819538 -0.772877 -0.769103 -0.763549 -0.761465 -0.747088 -0.699762 -0.685151 -0.678645 -0.658674 -0.581385 -0.573311 -0.564786 -0.550253 -0.530657 -0.485099 -0.475532 -0.460660 -0.443711 -0.438798 -0.430124 -0.421440 -0.415832 -0.415509 -0.397227 -0.392080 -0.386069 -0.366931 -0.360254 -0.356949 -0.346341 -0.333668 -0.327984 -0.324537 -0.306217 -0.304904 -0.303561 -0.294704 -0.290819 -0.278463 -0.277715 -0.276626 -0.270747 -0.265305 -0.254190 -0.239672 -0.233695 -0.228444 -0.097949 -0.068701 -0.061671 -0.060707 -0.053137 -0.047072 -0.038761 -0.025871 -0.021254 0.065331 0.079524 0.084249 0.100311 0.105519 0.114973 0.120689 0.130877 0.133466 0.141701 0.148045 0.173604 0.174100 0.180720 0.185826 0.198291 0.215281 0.229612 0.230099 0.243315 0.249262 0.252642 0.262549 0.285778 0.295753 0.301218 0.303344 0.304779 0.316109 0.326236 0.339425 0.340998 0.346206 0.346856 0.349642 0.358463 0.367936 0.372131 0.376545 0.381405 0.383690 0.385840 0.398609 0.400174 0.406879 0.415346 0.423347 0.438519 0.439785 0.449974 0.457785 0.465381 0.479506 0.503679 0.511454 0.520674 0.535256 0.551596 0.552262 0.566840 0.587655 0.597746 0.603121 0.613533 0.620636 0.635807 0.637437 0.644185 0.653387 0.666949 0.684710 0.687353 0.687625 0.702314 0.727987 0.731002 0.738517 0.758741 0.764555 0.766891 0.786815 0.805228 0.809829 0.827091 0.873881 0.882907 0.884182 0.897280 0.908762 0.919506 0.953864 0.956360 0.982898 0.987173 1.001506 1.010917 1.038803 1.047822 1.111412 1.125671 1.133745 1.171304 1.195123 1.202855 1.211340 1.250685 1.270222 1.388187 1.404888 1.478675 1.526397 5.842766 5.855697 5.858097 5.873060 5.882252 5.887425 5.900788 5.905453 5.908941 5.911327 5.919115 5.922524 5.926127 5.935822 5.976085 8.595773 8.737113 8.769339 8.873719 8.874511 22.241533 22.361590 22.440955 22.516951 22.539932 22.550997 22.564827 22.637945 22.647036 22.659963 22.674080 22.678953 22.756711 22.776880 217.476580 217.624882 217.657827 217.782998 217.783565 137.016815 137.016863 137.016868 137.016794 137.016793 15.962530 15.955500 15.955581 15.955932 15.955033 15.955658 15.954382 15.954421 15.955858 15.955876 15.953745 15.954302 15.955349 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0.91842 0.12298 0.17448 0.13778 1.17438 0.81406 0.75469 0.51764 0.87103 0.80720 0.93896 0.08926 0.15761 0.09761 1.17438 0.81406 0.75469 0.51744 0.87479 0.80676 0.93570 0.09320 0.15720 0.09388 1.17440 0.81412 0.75458 0.52821 0.87168 0.80435 0.93524 0.06416 0.19211 0.11586 1.17440 0.81412 0.75460 0.52775 0.87333 0.80427 0.93376 0.05667 0.19433 0.12088 1.17442 0.81414 0.75690 0.54423 0.89247 0.80518 0.90440 0.15919 0.20877 -0.02882 1.17442 0.81414 0.75690 0.54453 0.89499 0.80443 0.90260 0.15449 0.20871 -0.02416 0.49751 0.20072 0.51659 0.24916 0.51661 0.25086 0.51122 0.22895 0.51123 0.22897 0.51501 0.25038 0.51501 0.25029 0.51447 0.24645 0.51447 0.24646 Mulliken charges: 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H 0.072124 0.119364 0.120220 -0.047780 -0.047665 -0.339927 0.672783 0.673677 -0.622032 -0.374083 -0.373449 -0.337400 -0.336188 -0.222444 -0.222089 -0.254702 -0.254114 -0.230885 -0.231065 0.301777 0.234255 0.232532 0.259832 0.259798 0.234612 0.234706 0.239080 0.239063 0.00000 -1.58833645e-02 1.42207035e+00 -9.32068935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0404 3.6145 -2.3691 4.3219 -128.0310 -149.0694 -141.3550 -0.1238 -0.1612 -4.4652 11.4541 -9.5843 -1.8699 -0.1238 -0.1612 -4.4652 -0.9322 177.8372 -89.1134 -0.7437 115.8374 -21.3660 -1.1309 68.6485 -17.7396 -0.9293 -3632.2817 -2605.4028 -2085.7901 3.2057 8.7258 3.2895 -75.9937 10.6341 -89.6348 -976.2495 -981.9829 -775.4951 -42.2875 1.1507 1.6760 0 -2838.0155461 5.833E-9 5.703E-5 8.5158593,-7.1256669,-1.3901924,-0.0920203,-0.1198854,-3.3197456 C01 [X(C14H9Cl5)] -0.0158834 1.4220704 -0.9320689 @ 0.000044192 0.000011906 -0.000196111 0.000128058 0.000093760 -0.000040276 0.000003481 0.000049411 -0.000032128 0.000002367 0.000030926 -0.000024709 0.000006026 0.000035546 0.000005054 -0.000038141 0.000043253 -0.000014881 0.000034233 -0.000018135 -0.000082331 0.000062838 -0.000036716 0.000030519 -0.000186901 -0.000185585 0.000287996 -0.000008388 -0.000015939 0.000106921 0.000006577 -0.000032437 0.000056904 -0.000025299 0.000026893 -0.000000199 -0.000031618 0.000010551 -0.000021683 0.000004180 0.000022516 -0.000049644 0.000009529 0.000030139 -0.000010718 0.000010474 -0.000014218 -0.000018218 0.000001914 0.000001509 -0.000036551 -0.000013142 -0.000000710 0.000020680 -0.000008616 -0.000024489 0.000026817 0.000000938 -0.000026908 0.000004623 0.000013710 -0.000009679 -0.000008334 -0.000019930 -0.000002297 -0.000008800 -0.000002469 0.000000420 0.000010010 0.000004114 0.000005746 0.000006901 0.000001497 -0.000000423 -0.000007942 -0.000001419 0.000001096 0.000000309 -0.000001016 -0.000001142 -0.000006339 0.000002809 0.000005005 0.000002129 345.41479999999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000154395 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 345.41479999999984 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20774.inp" -scrdir="/scratch/" chk=000154395-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154395 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 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 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| 0.000280 0.000072 0.046062 0.016508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2143.7989434488 248 552 248 89 89 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012327 0.000000 3.011087 3.022916 0.000000 5.731525 3.912304 5.139901 0.000000 5.710483 5.137090 3.870936 3.724840 0.000000 2.912252 2.804252 2.804370 3.170290 3.172127 0.000000 3.451887 3.167288 4.226119 2.838679 4.214597 1.539244 0.000000 3.444860 4.226424 3.172481 4.196186 2.838861 1.539182 2.584680 0.000000 1.879764 1.869027 1.868139 4.153597 4.137219 1.556504 2.593695 2.592698 0.000000 4.744303 3.649471 5.144368 1.830846 4.437136 2.576856 1.420404 3.642082 3.643765 0.000000 4.727026 5.142819 3.633939 4.419447 1.830703 2.577607 3.651567 1.420451 3.634168 4.364901 0.000000 3.351045 3.916310 5.045650 4.127734 5.434929 2.601837 1.421791 3.260510 3.291109 2.410979 4.515897 0.000000 3.352519 5.047597 3.942310 5.408352 4.127833 2.600821 3.249895 1.421700 3.298618 4.493761 2.411092 3.317691 0.000000 5.684794 4.667096 6.484404 2.755017 5.722566 3.890405 2.485886 4.848121 4.866587 1.408728 5.597279 2.812970 5.483260 0.000000 5.664944 6.482838 4.656259 5.698561 2.755008 3.890778 4.855791 2.485658 4.857890 5.593016 1.408764 5.507169 2.812700 6.717482 0.000000 4.566357 4.872910 6.401411 4.623775 6.533714 3.901664 2.477202 4.562445 4.599298 2.795045 5.715978 1.409697 4.556017 2.437465 6.645646 0.000000 4.561006 6.402701 4.895610 6.502537 4.624037 3.900995 4.555345 2.477199 4.603347 5.694162 2.795432 4.562762 1.409630 6.621986 2.437503 5.666885 0.000000 5.611438 5.201243 7.027038 4.084476 6.659474 4.411983 2.873192 5.225928 5.259645 2.433533 6.180243 2.445177 5.508630 1.410603 7.184349 1.411884 6.609493 0.000000 5.596491 7.026686 5.207536 6.629392 4.084532 4.411810 5.226728 2.873027 5.256668 6.166346 2.433741 5.526368 2.444962 7.171844 1.410594 6.624009 1.411901 7.374123 0.000000 3.801627 2.851500 2.846567 2.469129 2.471802 1.107507 2.128408 2.128485 2.085852 2.579550 2.580648 3.455639 3.455162 3.987957 3.988990 4.605058 4.605096 4.821468 4.822002 0.000000 2.708810 4.138619 4.845775 5.010491 5.735880 2.815076 2.176026 3.179092 3.194901 3.408863 4.551300 1.091263 2.838631 3.903847 5.405364 2.155930 4.048757 3.423386 5.199622 3.852861 0.000000 2.728818 4.850006 4.179971 5.708783 5.010596 2.813212 3.157316 2.175852 3.211885 4.520581 3.408940 2.817613 1.091279 5.368663 3.903644 4.019709 2.155902 5.163386 3.423278 3.851716 2.052075 0.000000 6.684600 5.329118 7.247745 2.838252 6.167326 4.746745 3.464940 5.714129 5.726953 2.170036 6.299188 3.906311 6.454451 1.093541 7.414383 3.436347 7.549014 2.184085 7.981072 4.642250 4.997250 6.415572 0.000000 6.661040 7.245429 5.308654 6.145582 2.838148 4.747418 5.725454 3.464724 5.715150 6.300046 2.169950 6.482510 3.906032 7.421179 1.093529 7.579223 3.436340 8.001274 2.184018 4.643664 6.454468 4.997047 8.013082 0.000000 4.930674 5.654269 7.124353 5.718436 7.476522 4.771480 3.459879 5.287100 5.326726 3.889746 6.495780 2.170533 5.014805 3.433007 7.307377 1.094797 6.013425 2.179335 7.095630 5.576456 2.472153 4.318062 4.348716 8.282047 0.000000 4.930569 7.126480 5.685843 7.442540 5.718710 4.770508 5.275685 3.459871 5.334340 6.468710 3.890134 5.015048 2.170531 7.275652 3.433090 6.004678 1.094793 7.071404 2.179436 5.576261 4.342612 2.472200 8.243340 4.348762 6.160394 0.000000 6.582281 6.154771 8.107935 4.926811 7.667571 5.506731 3.968035 6.286614 6.324172 3.425959 7.211521 3.442166 6.500187 2.172616 8.163348 2.185503 7.536507 1.094860 8.309605 5.891278 4.330856 6.115620 2.515247 8.958558 2.524519 7.927326 0.000000 6.566033 8.107442 6.160911 7.635446 4.926791 5.506569 6.287653 3.967872 6.320857 7.197052 3.426115 6.519091 3.441982 8.150089 2.172604 7.552670 2.185500 8.310027 1.094862 5.891880 6.153741 4.330804 8.936604 2.515149 7.954510 2.524639 9.201679 0.000000 C14H9Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,7,8,10,11,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s5s8;s7;s8;s10;s11;s12;s13;s14s16;s15s17;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2794891 0.2191828 0.2005478 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= 11628 NPrTT= 55699 LenC2= 9954 LenP2D= 30145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.45D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 244 244 244 244 244 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2837.70590470015 -2836.90866004424 0.797244655912 -2837.88043453181 -0.971774487572 -2837.90563697102 -0.025202439203 -2838.00314206044 -0.097505089427 -2838.01297732388 -0.009835263432 -2838.01491219985 -0.001934875976 -2838.01539220834 -0.000480008490 -2838.01541430114 -0.000022092794 -2838.01541698787 -0.000002686731 -2838.01554778657 -0.000130798707 -2838.01554805117 -0.000000264597 -2838.01554799476 0.000000056414 -2838.01554829538 -0.000000300628 -2838.01554833246 -0.000000037075 -2838.01554833395 -0.000000001490 -2838.01554833398 -0.000000000034 -2838.01554833409 -0.000000000104 -2838.01554833 18 2.828725069697e+03 -1.100244445713e+04 3.191904895649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605116. IVT= 206990 IEndB= 206990 NGot= 2818572288 MDV= 2341686173 LenX= 2341686173 LenY= 2341624228 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= 30876 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484406793. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.63D-14 1.15D-09 XBig12= 4.13D+02 7.34D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.63D-14 1.15D-09 XBig12= 6.52D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 1.63D-14 1.15D-09 XBig12= 1.10D+00 1.32D-01. 84 vectors produced by pass 3 Test12= 1.63D-14 1.15D-09 XBig12= 1.57D-03 3.06D-03. 77 vectors produced by pass 4 Test12= 1.63D-14 1.15D-09 XBig12= 8.84D-07 8.60D-05. 16 vectors produced by pass 5 Test12= 1.63D-14 1.15D-09 XBig12= 1.12D-10 8.09D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.15D-09 XBig12= 3.34D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.696 -0.384 143.061 -0.404 18.475 209.265 388.291 -1.089 245.695 -1.595 75.545 461.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.300S Fri Sep 1 04:31:47 2017 -100.72523 -100.72089 -100.72081 -100.71157 -100.71147 -10.08523 -9.98037 -9.98035 -9.96421 -9.95138 -9.95129 -9.93035 -9.93027 -9.92940 -9.92937 -9.92832 -9.92830 -9.92525 -9.92520 -9.20420 -9.19968 -9.19958 -9.19065 -9.19055 -7.03045 -7.02629 -7.02619 -7.01632 -7.01622 -7.01609 -7.01588 -7.01135 -7.01126 -7.01122 -7.01113 -7.00263 -7.00253 -7.00246 -7.00236 -0.86332 -0.82528 -0.81954 -0.77288 -0.76911 -0.76354 -0.76144 -0.74708 -0.69976 -0.68515 -0.67865 -0.65867 -0.58138 -0.57331 -0.56478 -0.55025 -0.53065 -0.48510 -0.47553 -0.46066 -0.44371 -0.43879 -0.43012 -0.42143 -0.41583 -0.41551 -0.39723 -0.39208 -0.38606 -0.36693 -0.36025 -0.35694 -0.34634 -0.33367 -0.32798 -0.32453 -0.30620 -0.30489 -0.30356 -0.29471 -0.29080 -0.27847 -0.27770 -0.27661 -0.27075 -0.26528 -0.25419 -0.23968 -0.23370 -0.22845 -0.09794 -0.06870 -0.06167 -0.06070 -0.05314 -0.04706 -0.03875 -0.02587 -0.02125 0.06533 0.07952 0.08425 0.10032 0.10553 0.11498 0.12069 0.13089 0.13347 0.14170 0.14803 0.17362 0.17411 0.18074 0.18579 0.19830 0.21532 0.22962 0.23009 0.24331 0.24926 0.25277 0.26260 0.28576 0.29575 0.30118 0.30335 0.30476 0.31611 0.32627 0.33944 0.34099 0.34624 0.34685 0.34964 0.35844 0.36796 0.37217 0.37655 0.38140 0.38370 0.38588 0.39861 0.40021 0.40692 0.41536 0.42334 0.43851 0.43979 0.44996 0.45780 0.46538 0.47949 0.50365 0.51145 0.52074 0.53526 0.55159 0.55226 0.56681 0.58764 0.59773 0.60311 0.61349 0.62067 0.63579 0.63740 0.64416 0.65335 0.66693 0.68471 0.68734 0.68761 0.70234 0.72796 0.73102 0.73851 0.75872 0.76454 0.76684 0.78679 0.80521 0.80982 0.82710 0.87391 0.88293 0.88421 0.89728 0.90878 0.91952 0.95386 0.95640 0.98292 0.98720 1.00155 1.01091 1.03881 1.04780 1.11142 1.12567 1.13380 1.17131 1.19512 1.20282 1.21133 1.25066 1.27021 1.38819 1.40487 1.47864 1.52640 5.84273 5.85566 5.85811 5.87308 5.88222 5.88741 5.90076 5.90547 5.90895 5.91135 5.91910 5.92252 5.92610 5.93577 5.97607 8.59580 8.73713 8.76936 8.87370 8.87450 22.24153 22.36159 22.44097 22.51695 22.53993 22.55100 22.56483 22.63795 22.64704 22.65996 22.67409 22.67895 22.75671 22.77688 217.47661 217.62491 217.65785 217.78299 217.78356 1-A. Mulliken charges: 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H 0.072214 0.119386 0.120228 -0.047708 -0.047620 -0.339525 0.673018 0.673709 -0.622378 -0.374434 -0.373639 -0.337513 -0.336221 -0.222376 -0.222056 -0.254710 -0.254120 -0.230857 -0.231047 0.301757 0.234265 0.232545 0.259821 0.259785 0.234641 0.234720 0.239064 0.239050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C 0.072214 0.119386 0.120228 -0.047708 -0.047620 -0.037768 0.673018 0.673709 -0.622378 -0.374434 -0.373639 -0.103247 -0.103676 0.037445 0.037730 -0.020069 -0.019400 0.008207 0.008003 0.00000 -1.43232696e-02 -7.02433122e-01 1.54893029e+00 2.19695625e+02 -3.83813932e-01 1.43060556e+02 -4.04091802e-01 1.84751303e+01 2.09264967e+02 -25.0815 -2.3795 0.0009 0.0015 0.0022 3.4546 5.0312 45.7387 47.4690 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 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|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 -25.0355 45.7365 47.4688 59.6940 69.3251 110.6954 130.6099 157.9033 163.6881 176.6630 195.2351 199.9022 248.5752 269.0621 273.7991 274.8007 338.7565 353.7460 369.2473 395.4263 414.4358 439.2078 461.3718 500.6193 509.5490 585.5764 590.6712 621.1995 659.1999 662.8452 698.9963 726.7376 731.5073 752.3786 755.9207 774.4491 811.1486 847.8000 868.8252 885.9518 940.3789 951.4203 984.1767 987.0941 1010.1140 1011.2184 1022.7737 1043.3802 1049.2913 1119.5056 1133.3161 1173.6897 1174.8275 1185.8666 1204.7969 1245.3974 1280.0117 1311.5416 1327.2360 1378.6812 1386.4564 1426.4138 1426.8501 1457.1348 1464.0393 1574.2775 1577.5081 1600.7305 1603.9920 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