Gaussian 09 GINC-KIMIK2026 CBGUSER 000035314 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.04109999999991 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20873.inp" -scrdir="/scratch/" chk=000035314.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035314 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 9 10 4 5 6 7 16 17 9 18 19 10 20 21 8 11 12 13 22 23 24 25 14 26 15 27 28 29 30 15 31 32 1.7798 1.7799 1.4624 1.4624 1.4625 1.5055 1.0946 1.0945 1.5208 1.0953 1.0988 1.5207 1.0936 1.098 1.3886 1.389 1.3948 1.4935 1.0945 1.0906 1.0947 1.0905 1.395 1.0865 1.395 1.0867 1.095 1.095 1.096 1.3946 1.0862 1.0861 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 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 3 7 7 16 3 3 3 9 9 18 3 3 3 10 10 20 4 4 8 7 7 12 1 1 1 5 5 22 2 2 2 6 6 24 7 7 14 8 8 15 8 8 8 28 28 29 11 11 15 12 12 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 6 6 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 8 11 11 12 13 13 5 22 23 22 23 23 6 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 110.4587 110.4511 110.462 111.8709 112.1292 109.4579 103.2766 112.9768 106.9338 109.9993 111.8633 110.8316 107.3387 109.6545 107.0421 110.0016 111.6094 111.5094 104.976 110.5277 108.0115 120.5444 118.5957 120.8599 119.5793 121.381 119.0396 110.2853 107.7218 103.5255 111.8481 113.7624 109.2281 110.2865 107.7423 103.7745 111.8461 113.7046 109.0371 119.562 121.7852 118.6452 119.9943 120.9756 119.0301 110.6888 110.9076 111.4931 109.9676 106.9736 106.6596 120.0007 120.0066 119.9923 120.0037 120.0064 119.9899 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 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 D70 D71 D72 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 8 8 7 7 13 13 7 7 7 12 12 12 7 7 26 26 8 8 27 27 11 11 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 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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-06 171 192 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 32 32 32 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= 8778 NPrTT= 42559 LenC2= 7883 LenP2D= 25410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.52D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00203 0.00339 0.00455 0.00543 0.00840 0.00936 0.01638 0.01687 0.01812 0.02157 0.02157 0.02159 0.02161 0.02177 0.02198 0.02229 0.04479 0.04790 0.04936 0.05148 0.05516 0.05669 0.05777 0.05823 0.05881 0.06545 0.07092 0.07241 0.09035 0.09207 0.10224 0.12588 0.12771 0.13276 0.15419 0.15718 0.15961 0.15990 0.15997 0.16000 0.16002 0.16005 0.16034 0.16113 0.16257 0.19991 0.20587 0.21398 0.21917 0.22003 0.22234 0.22390 0.22712 0.24171 0.24556 0.24977 0.25060 0.26651 0.27644 0.30400 0.30915 0.32630 0.33278 0.33620 0.33833 0.34148 0.34180 0.34239 0.34257 0.34267 0.34296 0.34328 0.34371 0.34595 0.34759 0.34861 0.35179 0.35246 0.35266 0.35294 0.36961 0.37791 0.39735 0.42483 0.43089 0.46361 0.46705 0.47902 0.48559 RFO step: Lambda=-2.44641870D-08. 1 2 0.00135472 0.00000073 0.00000061 0.00000030 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 R30 R31 R32 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D70 D71 D72 3.57827 3.58378 2.80197 2.79936 2.79704 2.89156 2.09596 2.10777 2.89984 2.08552 2.10400 2.90117 2.08734 2.10180 2.69869 2.67620 2.67994 2.87549 2.07666 2.07984 2.07746 2.07958 2.66757 2.07007 2.66955 2.07283 2.09285 2.09094 2.08460 2.66907 2.07071 2.07061 1.99897 1.99448 2.01512 1.99286 1.87416 1.93306 1.89594 1.91550 1.84564 1.91619 1.89614 1.96304 1.89578 1.91491 1.87620 1.90484 1.91692 1.96066 1.90379 1.91439 1.86230 2.10303 2.09417 2.08513 2.07052 2.12633 2.08631 1.91090 1.85286 1.83638 1.95073 1.97195 1.93349 1.91602 1.85119 1.84182 1.95447 1.96496 1.92845 2.11622 2.06001 2.10695 2.12212 2.07470 2.08637 1.95280 1.95617 1.93184 1.86623 1.87585 1.87687 2.08651 2.09636 2.10032 2.08583 2.09524 2.10211 -1.24763 2.93249 0.92521 2.65493 0.55186 -1.45542 2.50737 0.43650 -1.63832 -1.40437 2.80794 0.73312 -1.56776 2.62913 0.55941 2.34202 0.25572 -1.81400 2.69654 -0.48945 -1.49577 1.60143 0.51437 -2.67162 3.07955 -1.15572 1.03917 -1.13254 0.91538 3.11027 0.91377 2.96168 -1.12661 3.08457 -1.14722 1.03836 -1.10421 0.94719 3.13276 0.92968 2.98108 -1.11653 3.10546 -0.03061 0.00804 -3.12804 -3.10434 0.03517 -0.00668 3.13282 -0.00314 3.13936 3.13307 -0.00762 -1.09112 1.00510 3.10036 2.05604 -2.13093 -0.03567 0.00018 3.14109 -3.13927 0.00164 -0.00332 3.13967 3.13736 -0.00283 0.00481 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0.00143 0.00158 -0.00067 -0.00063 -0.00058 -0.00054 -0.00057 -0.00052 -0.00096 -0.00095 -0.00110 -0.00113 -0.00111 -0.00126 -0.00105 -0.00104 -0.00119 -0.00022 -0.00017 -0.00025 -0.00050 -0.00045 -0.00053 -0.00044 -0.00040 -0.00048 0.00006 -0.00001 0.00001 -0.00005 -0.00001 0.00012 0.00004 0.00017 -0.00004 -0.00005 0.00002 0.00001 -0.00032 -0.00034 -0.00030 -0.00038 -0.00041 -0.00036 -0.00006 -0.00008 -0.00019 -0.00021 0.00002 0.00005 0.00003 0.00006 0.00003 0.00000 0.00005 0.00001 3.57824 3.58361 2.80205 2.79928 2.79700 2.89155 2.09596 2.10776 2.89992 2.08553 2.10400 2.90118 2.08733 2.10186 2.69864 2.67624 2.67995 2.87549 2.07666 2.07985 2.07747 2.07958 2.66755 2.07007 2.66954 2.07283 2.09287 2.09093 2.08460 2.66909 2.07071 2.07061 1.99897 1.99445 2.01496 1.99281 1.87415 1.93302 1.89613 1.91548 1.84558 1.91598 1.89610 1.96314 1.89578 1.91505 1.87619 1.90484 1.91667 1.96076 1.90382 1.91454 1.86226 2.10307 2.09414 2.08514 2.07052 2.12629 2.08636 1.91104 1.85283 1.83645 1.95066 1.97188 1.93346 1.91607 1.85122 1.84181 1.95444 1.96497 1.92841 2.11623 2.05992 2.10703 2.12212 2.07470 2.08636 1.95277 1.95619 1.93186 1.86622 1.87584 1.87688 2.08649 2.09638 2.10032 2.08584 2.09523 2.10212 -1.24881 2.93110 0.92392 2.65403 0.55076 -1.45642 2.50723 0.43650 -1.63835 -1.40475 2.80771 0.73286 -1.56665 2.63034 0.56077 2.34334 0.25715 -1.81242 2.69586 -0.49008 -1.49635 1.60089 0.51380 -2.67214 3.07859 -1.15666 1.03807 -1.13366 0.91427 3.10901 0.91271 2.96065 -1.12781 3.08435 -1.14739 1.03811 -1.10471 0.94674 3.13223 0.92924 2.98068 -1.11700 3.10552 -0.03062 0.00805 -3.12809 -3.10435 0.03529 -0.00664 3.13299 -0.00318 3.13931 3.13309 -0.00761 -1.09144 1.00476 3.10006 2.05566 -2.13134 -0.03604 0.00012 3.14102 -3.13946 0.00143 -0.00330 3.13972 3.13739 -0.00277 0.00483 -3.13819 -3.13606 0.00410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.005186 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.978250e-08 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 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 9 10 4 5 6 7 16 17 9 18 19 10 20 21 8 11 12 13 22 23 24 25 14 26 15 27 28 29 30 15 31 32 1.8935 1.8965 1.4827 1.4814 1.4801 1.5301 1.1091 1.1154 1.5345 1.1036 1.1134 1.5352 1.1046 1.1122 1.4281 1.4162 1.4182 1.5216 1.0989 1.1006 1.0993 1.1005 1.4116 1.0954 1.4127 1.0969 1.1075 1.1065 1.1031 1.4124 1.0958 1.0957 -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 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 3 3 3 7 7 16 3 3 3 9 9 18 3 3 3 10 10 20 4 4 8 7 7 12 1 1 1 5 5 22 2 2 2 6 6 24 7 7 14 8 8 15 8 8 8 28 28 29 11 11 15 12 12 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 6 6 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 8 11 11 12 13 13 5 22 23 22 23 23 6 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 114.5325 114.2754 115.4578 114.1825 107.3815 110.7563 108.6293 109.7501 105.7475 109.7894 108.6408 112.4738 108.62 109.7162 107.4983 109.1395 109.8312 112.3375 109.0788 109.6863 106.7021 120.4949 119.9873 119.4693 118.6323 121.83 119.537 109.4863 106.161 105.2168 111.7685 112.9844 110.7807 109.7797 106.0652 105.5283 111.9831 112.5837 110.492 121.2506 118.0299 120.7194 121.5884 118.8715 119.5401 111.8873 112.0804 110.6862 106.9273 107.478 107.5368 119.548 120.1125 120.3394 119.5095 120.0486 120.4418 -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|-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 D69 D70 D71 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 8 8 7 7 13 13 7 7 7 12 12 12 7 7 26 26 8 8 27 27 11 11 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 7 16 17 9 18 19 9 18 19 10 20 21 10 20 21 8 11 8 11 8 11 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 12 13 12 13 14 26 14 26 15 27 15 27 28 29 30 28 29 30 15 31 15 31 14 32 14 32 12 32 12 -71.4837 168.0193 53.0105 152.1162 31.6192 -83.3897 143.6619 25.0097 -93.8686 -80.4646 160.8831 42.0049 -89.826 150.6382 32.0519 134.1876 14.6519 -103.9344 154.5001 -28.0434 -85.7012 91.7552 29.471 -153.0726 176.4453 -66.2176 59.5402 -64.8896 52.4475 178.2053 52.3549 169.692 -64.5502 176.7328 -65.7307 59.4937 -63.2668 54.2697 179.4942 53.2668 170.8033 -63.9723 177.93 -1.754 0.4605 -179.2236 -177.8655 2.015 -0.3829 179.4976 -0.1798 179.8718 179.5117 -0.4367 -62.5166 57.5879 177.6375 117.8022 -122.0933 -2.0437 0.0104 179.9712 -179.8668 0.0939 -0.1903 179.8897 179.7577 -0.1623 0.2753 -179.805 -179.6854 -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|-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 0 0 0 0 229.04109999999991 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901504 0.000000 4.027805 4.027842 0.000000 5.113656 4.496568 1.462446 0.000000 2.712503 5.113419 1.462445 2.402627 0.000000 4.480434 2.712455 1.462499 2.402560 2.402718 0.000000 5.370108 5.935997 2.458813 1.505533 2.887620 3.752066 0.000000 6.006514 6.970666 3.628135 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2.179682 2.653468 4.075541 3.174477 3.415196 4.041767 2.471187 4.578191 4.826522 1.758999 0.000000 2.841241 6.068740 2.128716 2.696212 1.095298 3.370517 2.560122 3.296524 2.122620 4.566311 2.734745 4.016133 4.044524 3.569587 4.131086 3.685252 3.124616 0.000000 2.888249 5.296870 2.118716 2.647619 1.098777 2.708069 3.234719 3.761718 2.155087 4.108381 3.982437 4.829608 3.853902 5.003593 5.363509 3.682453 2.473394 1.764203 0.000000 4.143841 2.819836 2.124346 3.366555 2.696524 1.093583 4.573452 5.708241 2.481292 2.089976 4.879657 6.880101 6.004392 6.210068 7.094001 3.684242 3.650865 3.684039 3.131492 0.000000 4.579422 2.888679 2.126503 2.709767 2.664986 1.097984 4.115524 4.944876 3.179369 2.165445 4.906978 6.268675 4.830383 6.238999 6.821455 3.126161 2.455000 3.697873 2.504273 1.773146 0.000000 2.356182 5.464449 2.720131 4.087113 2.179391 3.193199 4.490995 5.579641 1.094476 4.343395 4.260938 6.338329 6.311952 5.215268 6.181092 4.762375 4.651422 2.495130 3.079571 2.707174 3.835052 0.000000 2.294568 4.680657 2.788139 4.133220 2.199754 2.571318 4.970758 5.918681 1.090560 3.960118 5.212924 6.926582 6.240314 6.334306 7.107905 4.853214 4.309914 3.064437 2.525458 1.963905 2.768941 1.781395 0.000000 6.183440 2.356676 2.719952 3.232667 4.074091 2.179446 4.358447 5.618945 4.405238 1.094730 4.473255 6.733222 6.087992 5.811658 6.814427 2.775176 3.846100 4.746764 4.671310 2.446806 3.086588 4.256578 4.275284 0.000000 6.582220 2.298146 2.785119 2.595187 4.143750 2.198909 3.944504 4.915185 4.916341 1.090518 4.569898 6.185556 4.999522 5.915044 6.608698 1.972998 2.788551 4.856621 4.368153 3.039859 2.547719 5.125225 4.767388 1.779457 0.000000 5.358440 5.947305 2.673631 2.711395 3.281767 3.934310 2.167880 3.409340 4.092423 4.200601 1.086490 3.875901 4.679472 2.140011 3.391101 2.864371 3.772757 2.909622 4.171753 4.370533 4.757901 3.737578 4.853972 3.806815 4.300571 0.000000 7.376807 9.127689 5.707837 4.676137 5.579725 6.964118 3.397698 2.164855 6.965399 7.495028 3.876318 1.086714 2.705045 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2.908660 5.364070 2.166798 3.070637 1.113391 2.696092 3.988181 4.940285 2.178807 4.101695 4.471853 6.055708 5.219228 5.690242 6.384876 3.910230 2.944410 1.787879 0.000000 4.321828 3.006675 2.126064 3.380547 2.527368 1.104572 4.640903 5.881849 2.900091 2.164627 4.928595 7.068169 6.245033 6.307770 7.260620 3.589113 3.705075 3.593909 2.436121 0.000000 5.627588 2.925224 2.163138 2.615429 3.155883 1.112225 4.111279 5.138653 4.124145 2.178166 4.799676 6.462286 5.200747 6.203004 6.922149 2.424382 2.759159 3.931702 3.083464 1.778559 0.000000 2.439566 5.814909 2.794340 3.865836 2.193898 3.717369 3.888768 5.118563 1.098923 4.158020 3.272149 5.690269 6.170036 4.135172 5.291789 4.638652 4.517719 2.469562 3.101061 3.653626 4.715627 0.000000 2.427102 4.773284 2.760060 4.201770 2.210223 2.954217 4.827822 6.135372 1.100606 3.526368 4.557360 6.990859 6.907135 5.674408 6.807553 4.808753 4.712195 3.099304 2.586049 2.399545 3.949597 1.810303 0.000000 5.392079 2.441102 2.781637 3.812097 3.745441 2.197510 4.585737 5.977287 3.588902 1.099344 4.311075 6.889591 6.753215 5.523757 6.713133 3.664514 4.689261 4.598971 4.317259 2.492389 3.103635 3.636988 3.053817 0.000000 6.460420 2.434130 2.741190 3.053295 4.151344 2.205807 3.911169 5.117354 4.592865 1.100465 4.005282 6.121955 5.700139 5.241542 6.187543 2.422982 3.920152 4.801102 4.704233 3.101728 2.576027 4.629149 4.363936 1.807379 0.000000 4.828538 5.512499 2.533839 2.719752 3.109233 3.654332 2.159536 3.438110 3.216018 3.630001 1.095435 3.899650 4.735001 2.184601 3.439130 3.164257 3.727426 3.070285 4.198395 4.286630 4.448816 2.552539 3.742006 3.388437 3.436694 0.000000 8.029450 9.357063 5.918208 4.737117 6.203665 7.190583 3.439454 2.171768 7.114646 7.651069 3.901289 1.096895 2.722312 3.433042 2.174112 5.122902 4.798956 5.358043 6.890660 8.017491 7.304969 6.718816 8.009400 7.939698 7.080596 4.996527 0.000000 6.684346 7.667550 4.248837 3.033325 4.424377 5.240640 2.932738 2.190516 5.834097 6.237865 4.261026 3.270675 1.107489 4.906935 4.507864 3.566109 2.284100 3.775325 4.607048 5.934357 4.985852 6.003565 6.598667 6.838618 5.954967 5.020382 3.473035 0.000000 7.710504 7.107481 4.409764 2.945868 5.120519 5.160112 2.903438 2.192144 6.488233 5.810077 4.235971 3.297003 1.106477 4.901517 4.524667 2.896984 2.539616 4.715249 5.440602 6.079494 4.784433 6.557586 7.091848 6.531292 5.254458 4.982328 3.518473 1.778875 0.000000 8.081979 8.696381 5.482746 4.095581 5.852774 6.511513 3.484092 2.172136 7.137745 7.230686 4.628323 2.618556 1.103121 4.855300 4.030221 4.366162 3.677860 5.140094 6.223408 7.345222 6.285410 7.086977 7.932912 7.804455 6.712217 5.592237 2.332180 1.782485 1.782339 0.000000 6.291903 7.888692 4.940101 4.729742 5.213412 6.160209 3.453728 3.947056 5.163392 6.052864 2.178405 3.437432 5.468264 1.095771 2.181546 5.158464 5.563956 4.755306 6.302422 6.784066 6.881865 4.229453 5.862288 5.722036 5.675203 2.520960 4.342914 5.984323 5.976755 5.929709 0.000000 7.762233 9.540073 6.226515 5.468092 6.452277 7.564228 3.938581 3.458767 6.848940 7.712191 3.437434 2.178620 4.718879 2.182596 1.095719 5.894792 5.956576 5.679659 7.393608 8.311844 8.012567 6.110041 7.719576 7.663091 7.177514 4.352916 2.502145 5.393709 5.420427 4.697973 2.521070 0.000000 0.4152613 0.2608747 0.1883165 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 42559 LenC2= 7839 LenP2D= 25080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1441.17438927100 -1441.25499074165 -0.080601470646 -1441.40478528825 -0.149794546597 -1441.40953399072 -0.004748702473 -1441.41937466388 -0.009840673157 -1441.41972618397 -0.000351520095 -1441.41976569865 -0.000039514678 -1441.41977011529 -0.000004416635 -1441.41974985167 0.000020263615 -1441.41975021941 -0.000000367742 -1441.41975009910 0.000000120314 -1441.41975027985 -0.000000180750 -1441.41975028322 -0.000000003375 -1441.41975028355 -0.000000000331 -1441.41975028355 0.000000000002 -1441.41975028 15 1.437296350686e+03 -5.765668150348e+03 1.702860355913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44563956e-01 -5.61378322e-01 7.37060085e-02 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 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010851926 0.040146221 0.015688852 -0.042645376 -0.010716383 0.006840521 -0.002384047 0.000843262 -0.012645016 0.011455259 -0.004798241 -0.007217485 -0.003865979 0.009810819 -0.005858837 -0.004347722 -0.010024707 -0.013557167 -0.020018699 0.001455199 0.004437935 0.011348000 -0.003106038 0.015313129 -0.010257546 -0.017276506 -0.010061442 0.023632600 -0.002474588 -0.004548845 0.004580341 0.002314767 -0.016770280 0.010951034 0.002152726 -0.002119771 0.003411192 -0.003200326 0.008452295 0.001953141 0.003355579 -0.011665554 0.012708534 0.003828342 -0.002571451 -0.009310364 -0.005530193 -0.003337558 0.001787649 -0.002599659 0.013328431 0.005555325 -0.003034079 -0.002527711 -0.001205071 0.001427446 0.013874121 -0.001654313 0.006180602 -0.000729146 -0.003785951 -0.002258873 0.013376643 0.001340610 -0.002561003 -0.004374538 -0.004381387 -0.005061456 -0.000079782 0.002486191 0.002983105 -0.003345246 0.006363939 -0.001474506 0.001101881 -0.007780330 0.000347623 0.000005525 0.003118203 -0.001235927 0.005752589 -0.006791144 0.000871162 0.005568723 -0.005738220 -0.004817651 0.003602530 0.004752228 0.000404702 0.001962050 0.001450809 0.002093130 -0.006212487 0.006419166 0.001955450 -0.001682908 0.042645376 0.009595538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1441.44802213200 -1441.44806076972 -0.000038637727 -1441.44806067834 0.000000091384 -1441.44806088776 -0.000000209420 -1441.44806091495 -0.000000027194 -1441.44806091784 -0.000000002889 -1441.44806091791 -0.000000000066 -1441.44806091794 -0.000000000034 -1441.44806092 8 1.436071517891e+03 -5.703763704073e+03 1.672700316382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 -100.687008 -100.685950 -14.016376 -9.958885 -9.957626 -9.946033 -9.942989 -9.942265 -9.921170 -9.918144 -9.907852 -9.907046 -9.906659 -9.904221 -9.901082 -9.165634 -9.164585 -6.991209 -6.990238 -6.977903 -6.977680 -6.976815 -6.976576 -0.865133 -0.784148 -0.772897 -0.764626 -0.709647 -0.697029 -0.686048 -0.655655 -0.625494 -0.604003 -0.571761 -0.553123 -0.530280 -0.520670 -0.466022 -0.457778 -0.447752 -0.427765 -0.425160 -0.410062 -0.399354 -0.392672 -0.384374 -0.371027 -0.370405 -0.365165 -0.359620 -0.355113 -0.347945 -0.342125 -0.331759 -0.327758 -0.313279 -0.301822 -0.298618 -0.256051 -0.253344 -0.253073 -0.251482 -0.225900 -0.219459 -0.188246 -0.043969 -0.038758 -0.031184 -0.023166 0.061760 0.070964 0.073672 0.079899 0.090098 0.099869 0.109865 0.111237 0.117527 0.119541 0.131910 0.133547 0.136057 0.141526 0.145080 0.149138 0.156099 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-0.27127 0.75222 -2.74990 -1.82159 -1.46702 -0.42362 0.46774 0.35842 0.46959 -0.13711 0.12361 0.00804 0.31296 0.59508 0.13777 -0.06362 -0.22781 0.00218 -0.00393 -0.50628 -0.72726 0.37221 0.21270 -0.14388 0.19774 0.17441 -0.88053 -0.25017 0.56217 -1.00848 0.37327 -0.20989 0.31049 -0.45384 -1.81958 -0.97114 1.52799 0.51039 -1.39051 -1.01367 1.70158 2.06408 0.29955 0.20514 0.74054 -2.18186 -0.40964 0.00116 0.00145 -0.00762 0.00557 0.00993 -0.01376 0.01467 0.01349 -0.07976 0.00603 -0.01598 -0.09310 -0.03452 0.06941 -0.02154 -0.05717 0.00201 -0.07022 -0.06213 -0.02755 0.00703 0.00264 0.00251 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97392 1.01240 1.08056 0.92835 1.80285 1.78374 1.80085 0.22780 0.22928 0.22799 0.91935 0.67623 0.89333 0.98118 0.61358 0.95063 0.74383 1.22405 0.97390 1.01247 1.07986 0.92943 1.78736 1.79751 1.80258 0.22899 0.22823 0.22788 0.72240 0.85105 0.91509 0.67649 0.88317 0.99001 1.15929 0.83105 0.81713 0.74222 0.91486 0.89744 1.22101 0.07009 0.04068 0.44389 1.17430 0.81412 0.72771 0.69855 0.83742 0.89178 0.91412 0.06110 0.18649 0.20504 1.17434 0.81424 0.73507 0.61988 0.96429 0.77871 0.88995 0.20063 0.02503 0.12539 1.17434 0.81423 0.73568 0.61430 0.82584 0.91024 0.89774 0.10288 0.13387 0.11525 1.17439 0.81389 0.75211 0.43019 0.89172 0.79248 0.89949 -0.12805 0.19831 -0.12319 1.17441 0.81393 0.75318 0.42650 0.91780 0.77836 0.87806 -0.13527 0.17088 -0.04318 1.17451 0.81403 0.73843 0.77423 0.96969 0.68713 0.91527 0.26585 0.08300 0.16577 1.17453 0.81403 0.74057 0.76264 0.75231 0.88318 0.93157 0.14499 0.20644 0.16529 1.17438 0.81398 0.75188 0.54705 0.94189 0.77612 0.89820 0.11237 0.23435 0.10920 1.17441 0.81404 0.75376 0.53886 0.92346 0.78139 0.90384 0.14730 0.24026 0.12451 1.17419 0.81429 0.72238 0.73580 0.93595 0.91486 0.88001 0.27156 0.21512 0.16657 1.17441 0.81414 0.75366 0.53120 0.91291 0.77761 0.91721 -0.03997 0.24270 0.16213 1.17442 0.81415 0.75555 0.52896 0.93326 0.77276 0.89789 0.10213 0.22212 0.03613 0.51311 0.25223 0.51433 0.25930 0.51270 0.23174 0.51128 0.25914 0.51428 0.25365 0.51227 0.25351 0.51079 0.21124 0.51252 0.22596 0.51039 0.22116 0.51173 0.22147 0.51335 0.23494 0.51682 0.25267 0.50820 0.26139 0.50926 0.26043 0.51156 0.25595 0.51618 0.25551 0.51593 0.25575 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 29 30 31 32 Cl Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.069917 -0.074289 -0.137653 -0.510632 -0.327537 -0.324372 0.298663 0.265339 -0.587919 -0.575552 -0.359423 -0.401840 -0.830722 -0.245999 -0.237380 0.234660 0.226371 0.255559 0.229578 0.232065 0.234219 0.277962 0.261523 0.268453 0.266799 0.251708 0.230508 0.230409 0.230307 0.232492 0.228307 0.228312 0.00000 9.22991587e-01 -5.21851039e-01 4.22709079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3460 -1.3264 1.0744 2.9013 -112.7587 -122.8071 -98.8756 -3.4846 -1.2232 -5.3099 -1.2782 -11.3266 12.6048 -3.4846 -1.2232 -5.3099 251.0955 -77.1797 16.2215 91.1456 21.8952 20.9373 60.6703 -5.2239 14.5129 1.7556 -4644.9541 -2651.0852 -816.1904 -178.6658 -283.7560 49.1589 2.8177 -222.3590 -11.2649 -1337.5098 -871.3731 -546.7162 -69.1099 -88.5595 -11.5152 0 -1441.4480609 9.493E-9 1.129E-5 -0.9503303,-8.4210632,9.3713935,-2.5906867,-0.9094561,-3.9477491 C01 [X(C12H17Cl2N1)] 0.9229916 -0.521851 0.4227091 @ -0.000002960 -0.000000554 -0.000004137 0.000014299 0.000006756 0.000000528 -0.000019489 0.000047032 -0.000005901 0.000011217 -0.000024587 -0.000003804 -0.000022740 -0.000040117 0.000029032 0.000018415 -0.000005484 -0.000012162 0.000020584 -0.000009500 0.000026666 -0.000013895 0.000005339 -0.000010693 -0.000007600 0.000010855 -0.000011532 -0.000008744 -0.000011990 0.000001201 0.000013437 0.000001622 -0.000029258 0.000004905 0.000005281 -0.000010911 -0.000006345 -0.000005898 -0.000003353 -0.000014005 0.000000577 -0.000002985 0.000006204 0.000000938 0.000009072 -0.000011473 -0.000000714 0.000008261 0.000007407 0.000002789 -0.000003747 0.000002414 -0.000007854 -0.000003222 0.000005677 0.000003188 0.000008241 0.000009421 0.000013831 0.000006242 -0.000006093 0.000003381 0.000015196 0.000002669 0.000003776 0.000003131 -0.000002317 -0.000009370 -0.000003511 -0.000000326 0.000002090 -0.000002937 -0.000000776 0.000000201 -0.000001156 -0.000005234 0.000001167 0.000008562 0.000000970 0.000001764 -0.000001346 -0.000000218 0.000003616 0.000001411 -0.000000822 0.000003252 -0.000000774 0.000003354 -0.000000758 -0.000000529 0.000000979 -0.000001281 -0.000002865 0.000001088 0.000000652 -0.000002719 229.04109999999991 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035314 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.04109999999991 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20062.inp" -scrdir="/scratch/" chk=000035314-Freq.chk nprocshared=8 mem=31GB #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 000035314 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000255 0.000059 0.100139 0.029977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.469038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.5438051930 200 452 200 65 65 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 32 32 32 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 0 0 0 0 229.04109999999991 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089759 0.000000 4.148838 4.148539 0.000000 5.243857 4.883512 1.482737 0.000000 2.806924 5.223308 1.481359 2.493375 0.000000 4.840232 2.814961 1.480129 2.488740 2.504030 0.000000 5.514799 6.068978 2.529559 1.530147 3.161228 3.806084 0.000000 6.497296 7.284851 3.813251 2.568769 4.268115 5.038167 1.428086 0.000000 1.893539 5.448504 2.467476 3.726721 1.534528 3.191543 4.123836 5.341556 0.000000 5.756976 1.896453 2.457190 3.262299 3.669123 1.535233 4.293311 5.597841 3.947166 0.000000 5.298932 6.229362 2.915744 2.552071 3.432144 4.196459 1.416184 2.456604 3.863951 4.353814 0.000000 7.152119 8.412921 4.948778 3.858274 5.281645 6.248409 2.447768 1.418163 6.123882 6.658578 2.804394 0.000000 7.212257 7.639040 4.401454 3.007469 4.841130 5.409529 2.578168 1.521644 6.163030 6.164566 3.866307 2.540522 0.000000 6.100605 7.526756 4.310512 3.859616 4.647298 5.602855 2.464234 2.851309 4.908137 5.666301 1.411618 2.440519 4.372515 0.000000 6.986770 8.530695 5.160791 4.372410 5.450302 6.495502 2.842901 2.470956 5.953631 6.700853 2.440092 1.412667 3.852917 1.412409 0.000000 6.175164 4.355416 2.100300 1.109135 3.409988 2.525370 2.157735 3.038533 4.527509 2.919005 3.067260 4.293862 3.324036 4.324209 4.822573 0.000000 5.434351 5.444264 2.148211 1.115387 2.725455 2.960947 2.176899 2.700578 4.188695 4.033747 3.426410 4.096183 2.589125 4.613993 4.881493 1.773633 0.000000 3.006473 6.170938 2.111276 2.521456 1.103611 3.409247 2.726411 3.598101 2.157356 4.512605 3.070838 4.495148 4.221429 4.101437 4.715744 3.601149 2.615941 0.000000 2.908660 5.364070 2.166797 3.070638 1.113391 2.696091 3.988180 4.940285 2.178807 4.101695 4.471853 6.055708 5.219227 5.690242 6.384876 3.910230 2.944410 1.787879 0.000000 4.321827 3.006676 2.126063 3.380547 2.527368 1.104572 4.640902 5.881848 2.900090 2.164627 4.928594 7.068169 6.245032 6.307770 7.260620 3.589113 3.705075 3.593908 2.436120 0.000000 5.627587 2.925224 2.163139 2.615430 3.155883 1.112225 4.111278 5.138654 4.124145 2.178167 4.799676 6.462286 5.200747 6.203005 6.922150 2.424382 2.759160 3.931702 3.083464 1.778559 0.000000 2.439565 5.814909 2.794340 3.865836 2.193898 3.717369 3.888768 5.118564 1.098924 4.158021 3.272149 5.690269 6.170036 4.135173 5.291789 4.638652 4.517719 2.469563 3.101061 3.653625 4.715627 0.000000 2.427101 4.773284 2.760060 4.201770 2.210223 2.954217 4.827823 6.135372 1.100606 3.526368 4.557360 6.990859 6.907135 5.674408 6.807553 4.808754 4.712196 3.099305 2.586049 2.399545 3.949597 1.810302 0.000000 5.392078 2.441102 2.781637 3.812097 3.745441 2.197510 4.585737 5.977287 3.588901 1.099343 4.311075 6.889591 6.753214 5.523757 6.713134 3.664514 4.689262 4.598971 4.317258 2.492389 3.103634 3.636988 3.053818 0.000000 6.460420 2.434129 2.741191 3.053295 4.151345 2.205808 3.911169 5.117354 4.592864 1.100465 4.005283 6.121956 5.700139 5.241543 6.187544 2.422982 3.920153 4.801102 4.704232 3.101728 2.576027 4.629149 4.363936 1.807379 0.000000 4.828538 5.512500 2.533839 2.719752 3.109234 3.654333 2.159537 3.438109 3.216018 3.630001 1.095434 3.899650 4.735001 2.184601 3.439130 3.164258 3.727426 3.070285 4.198396 4.286630 4.448817 2.552540 3.742007 3.388437 3.436694 0.000000 8.029450 9.357064 5.918208 4.737117 6.203665 7.190583 3.439454 2.171768 7.114646 7.651070 3.901289 1.096896 2.722312 3.433042 2.174112 5.122902 4.798955 5.358043 6.890659 8.017491 7.304969 6.718816 8.009400 7.939698 7.080597 4.996527 0.000000 6.684345 7.667550 4.248837 3.033325 4.424376 5.240640 2.932738 2.190516 5.834096 6.237866 4.261026 3.270675 1.107489 4.906935 4.507864 3.566109 2.284100 3.775324 4.607048 5.934356 4.985853 6.003565 6.598667 6.838618 5.954967 5.020382 3.473035 0.000000 7.710504 7.107481 4.409764 2.945868 5.120519 5.160112 2.903437 2.192144 6.488233 5.810077 4.235971 3.297003 1.106477 4.901516 4.524667 2.896984 2.539616 4.715249 5.440602 6.079494 4.784433 6.557586 7.091848 6.531292 5.254459 4.982328 3.518473 1.778876 0.000000 8.081979 8.696381 5.482746 4.095581 5.852775 6.511513 3.484092 2.172136 7.137746 7.230687 4.628323 2.618556 1.103122 4.855301 4.030221 4.366162 3.677860 5.140094 6.223409 7.345221 6.285410 7.086978 7.932913 7.804455 6.712218 5.592237 2.332180 1.782486 1.782339 0.000000 6.291903 7.888692 4.940101 4.729742 5.213412 6.160209 3.453729 3.947056 5.163392 6.052864 2.178405 3.437432 5.468264 1.095771 2.181547 5.158465 5.563956 4.755306 6.302422 6.784065 6.881865 4.229454 5.862288 5.722037 5.675204 2.520959 4.342915 5.984323 5.976755 5.929709 0.000000 7.762233 9.540073 6.226515 5.468091 6.452277 7.564228 3.938581 3.458767 6.848940 7.712191 3.437434 2.178621 4.718879 2.182596 1.095718 5.894793 5.956575 5.679659 7.393608 8.311844 8.012567 6.110041 7.719576 7.663092 7.177514 4.352915 2.502145 5.393709 5.420427 4.697973 2.521070 0.000000 C12H17Cl2N 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 0 0 0 0 229.04109999999991 AuxInfo=1/0/N:13,15,14,12,11,9,10,5,6,4,8,7,1,2,3/E:(6,7)(8,9)(13,14)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32ClClNCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s1s5;s2s6;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4152613 0.2608747 0.1883165 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= 8778 NPrTT= 42559 LenC2= 7839 LenP2D= 25080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.02D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1441.22168332160 -1441.28429218837 -0.062608866769 -1441.41860907488 -0.134316886516 -1441.43193945561 -0.013330380730 -1441.44749961263 -0.015560157020 -1441.44801980632 -0.000520193688 -1441.44807599560 -0.000056189276 -1441.44808706138 -0.000011065782 -1441.44804739471 0.000039666667 -1441.44804757018 -0.000000175463 -1441.44804752596 0.000000044218 -1441.44804783759 -0.000000311634 -1441.44804785163 -0.000000014039 -1441.44804785200 -0.000000000367 -1441.44804785203 -0.000000000029 -1441.44804785205 -0.000000000026 -1441.44804785 16 1.436071566166e+03 -5.703763970952e+03 1.672700551741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 4160749568 MDV= 3958592773 LenX= 3958592773 LenY= 3958552332 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 2.55D+02 8.11D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 4.98D+01 1.63D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 1.42D-01 4.58D-02. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 3.45D-05 4.72D-04. 55 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 4.58D-09 7.26D-06. 3 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 3.30D-13 4.48D-08. 3 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 3.25D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.191 6.278 139.490 -3.851 -11.977 137.411 301.978 14.900 219.003 -6.887 -30.870 253.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.200S Fri May 5 17:03:51 2017 -100.68700 -100.68594 -14.01637 -9.95888 -9.95762 -9.94603 -9.94298 -9.94226 -9.92117 -9.91815 -9.90785 -9.90704 -9.90666 -9.90423 -9.90109 -9.16563 -9.16458 -6.99121 -6.99023 -6.97790 -6.97768 -6.97681 -6.97657 -0.86513 -0.78415 -0.77289 -0.76462 -0.70965 -0.69703 -0.68604 -0.65565 -0.62550 -0.60400 -0.57176 -0.55312 -0.53028 -0.52067 -0.46602 -0.45778 -0.44775 -0.42776 -0.42516 -0.41006 -0.39935 -0.39267 -0.38438 -0.37103 -0.37041 -0.36516 -0.35962 -0.35511 -0.34795 -0.34212 -0.33176 -0.32775 -0.31328 -0.30182 -0.29862 -0.25604 -0.25334 -0.25307 -0.25148 -0.22591 -0.21946 -0.18824 -0.04397 -0.03876 -0.03118 -0.02316 0.06175 0.07096 0.07367 0.07990 0.09010 0.09987 0.10986 0.11125 0.11753 0.11953 0.13190 0.13355 0.13605 0.14152 0.14507 0.14913 0.15610 0.16517 0.17218 0.17737 0.18406 0.20017 0.20903 0.21156 0.21706 0.22373 0.23956 0.24803 0.25692 0.25997 0.27359 0.27892 0.28407 0.29437 0.29936 0.31110 0.31608 0.33551 0.34017 0.35432 0.35923 0.36563 0.36769 0.37239 0.37942 0.38815 0.39953 0.40571 0.40828 0.42112 0.42604 0.42985 0.43645 0.44042 0.45365 0.46876 0.48588 0.51761 0.52808 0.54652 0.56743 0.57618 0.61408 0.61664 0.62196 0.64773 0.65706 0.68745 0.70950 0.71226 0.71645 0.71802 0.74243 0.76229 0.78645 0.81015 0.84480 0.86464 0.87449 0.89674 0.90158 0.91808 0.93448 0.93903 0.96614 0.99022 0.99422 1.01349 1.02522 1.06197 1.06933 1.07913 1.08320 1.10437 1.11773 1.13418 1.13519 1.16071 1.18492 1.20023 1.22981 1.23655 1.30784 1.33865 1.39093 1.41040 1.49545 1.51157 5.90525 5.90566 5.90792 5.90915 5.92469 5.92716 8.65243 8.67768 22.31387 22.46952 22.49382 22.53148 22.57899 22.58375 22.61271 22.62804 22.63788 22.67304 22.70717 22.79282 31.51791 217.52442 217.55397 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 29 30 31 32 Cl Cl N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.069918 -0.074253 -0.137689 -0.510549 -0.327699 -0.324270 0.298565 0.265221 -0.587894 -0.575579 -0.359567 -0.401595 -0.830802 -0.245921 -0.237396 0.234639 0.226374 0.255623 0.229586 0.232031 0.234196 0.277972 0.261515 0.268474 0.266789 0.251783 0.230429 0.230448 0.230330 0.232520 0.228303 0.228336 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 Cl Cl N C C C C C C C C C C C C -0.069918 -0.074253 -0.137689 -0.049536 0.157510 0.141957 0.298565 0.265221 -0.048407 -0.040317 -0.107784 -0.171167 -0.137504 -0.017618 -0.009060 0.00000 9.42531504e-01 -5.65851799e-01 3.07789913e-01 1.86190511e+02 6.27756852e+00 1.39490057e+02 -3.85128916e+00 -1.19774387e+01 1.37410994e+02 -11.1254 -4.2091 -0.0020 -0.0010 0.0012 4.7431 17.4600 25.3929 33.6395 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 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|A|A|A|A|A|A|A|A|A|A|A|A 17.3411 25.2086 33.5707 40.7039 76.9679 90.8677 120.5883 154.1384 164.1279 173.8180 194.1565 204.6238 247.8850 270.0758 283.6001 369.7666 396.2140 417.0968 443.1933 490.3987 510.8749 527.1586 608.3123 664.9713 673.1775 717.8798 758.3230 767.9552 773.2455 780.0128 811.6472 851.0970 883.0345 943.7445 977.1429 985.6842 997.6096 1000.3652 1004.3885 1042.0345 1044.6267 1062.4559 1063.5974 1083.5044 1108.3632 1119.3686 1171.6731 1177.5474 1186.1359 1225.3406 1230.9796 1247.3150 1253.2759 1272.6335 1277.0411 1297.1459 1303.1903 1350.4085 1360.7615 1370.7857 1387.8720 1402.1446 1433.8454 1450.1852 1452.1665 1462.2192 1472.2765 1475.4284 1479.5273 1481.6159 1483.7610 1588.1725 1615.9050 2896.2162 2929.0530 2941.5946 2969.6973 2986.6280 3043.4828 3054.4520 3056.4157 3060.7816 3065.8552 3083.6661 3118.2433 3129.0690 3143.7307 3147.0546 3147.7619 3160.8226 4.4285 5.7771 8.7172 6.1895 2.3255 2.7549 2.9277 3.6796 1.2753 2.1670 4.6130 5.3953 3.0145 3.5472 2.6449 4.0206 2.6431 3.7540 3.1196 3.3523 3.6492 4.2296 5.7600 6.1790 6.2333 3.3251 1.3551 2.2999 1.2795 1.1512 4.2245 4.1241 1.2883 1.5387 1.6573 1.5877 1.4794 1.4749 1.4333 1.5777 2.0635 3.0390 3.0201 2.0185 1.7613 1.7236 1.0636 1.5330 1.8881 2.0957 1.8723 1.1619 1.3112 1.4268 1.2296 1.3251 1.3107 1.9473 1.3291 1.4787 2.0805 1.3344 2.0311 1.0945 1.1003 1.1459 1.1873 1.1719 1.1439 1.0760 1.6724 6.4616 6.3487 1.0677 1.0692 1.0689 1.0384 1.0896 1.0970 1.0898 1.0639 1.0602 1.0855 1.0978 1.0862 1.0882 1.0935 1.1115 1.1114 1.1006 0.0008 0.0022 0.0058 0.0060 0.0081 0.0134 0.0251 0.0515 0.0202 0.0386 0.1025 0.1331 0.1091 0.1524 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