Gaussian 09 GINC-KIMIK2027 CBGUSER 000250452 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 281.99896099999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19866.inp" -scrdir="/scratch/" chk=000250452.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250452 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 31 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 2 2 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 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 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 4 5 6 7 12 8 9 26 27 10 18 19 11 20 21 22 23 24 25 13 14 15 28 16 29 17 30 17 31 32 1.7927 1.7921 1.6784 1.4792 1.7326 1.7459 1.3919 1.4922 1.4864 1.0295 1.027 1.5332 1.1169 1.1156 1.5341 1.1173 1.1148 1.1138 1.106 1.105 1.1084 1.4002 1.4028 1.3975 1.0938 1.3959 1.0873 1.3993 1.0907 1.3999 1.0902 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 3 3 26 6 6 6 10 10 18 6 6 6 11 11 20 1 1 1 8 8 22 2 2 2 9 9 24 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 12 8 9 9 26 27 27 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 117.4946 102.2381 96.6726 114.1241 115.5709 108.6868 118.1036 115.7346 117.7333 115.7657 115.9845 117.3765 107.9752 108.9353 109.2594 113.3158 109.5705 110.3028 105.3685 107.3081 111.6254 112.5005 109.1193 110.3552 105.9248 107.5568 107.8329 108.1876 112.8192 112.2683 107.9946 107.9075 108.1528 108.1702 112.5054 111.876 108.0829 122.6899 114.5841 122.6023 117.8744 121.6805 120.4445 118.2101 120.1258 121.6565 120.7229 119.3565 119.9202 120.3854 119.6319 119.9826 120.2028 119.9084 119.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 9 9 9 3 3 3 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 14 14 4 4 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 12 12 8 9 8 9 8 9 26 27 26 27 26 27 13 14 10 18 19 10 18 19 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -56.5321 69.2253 -179.9533 -170.9657 46.0376 -43.0325 173.9708 87.5631 -55.4336 107.9659 -21.7511 -16.8724 -146.5894 -146.6752 83.6078 50.1749 -133.776 74.403 -165.9278 -48.7798 -141.8627 -22.1936 94.9545 -128.0996 -8.589 110.3374 88.915 -151.5744 -32.648 169.8158 -71.3942 50.9133 50.3399 169.1299 -68.5626 -65.2186 53.5714 175.8789 178.2521 -62.5198 59.3779 57.1492 176.3773 -61.725 -58.8494 60.3787 -177.7236 176.0612 -3.6547 0.3264 -179.3894 -176.0676 2.9459 -0.0146 178.9989 -0.2413 179.9778 179.4782 -0.3027 -0.387 179.6816 -179.3847 0.6839 -0.1488 -179.9113 179.6308 -0.1316 0.4721 -179.7654 -179.5967 0.1658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 10440 NPrTT= 50485 LenC2= 9240 LenP2D= 28698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00303 0.00332 0.00481 0.00526 0.00741 0.00873 0.01462 0.01906 0.02057 0.02079 0.02094 0.02095 0.02110 0.02112 0.02123 0.02130 0.02212 0.02541 0.04420 0.04791 0.05067 0.05311 0.05506 0.05587 0.05802 0.05822 0.07557 0.09369 0.09442 0.11120 0.12147 0.12903 0.13036 0.14282 0.15486 0.15819 0.15919 0.15976 0.16001 0.16003 0.16011 0.16018 0.16062 0.16267 0.16561 0.20177 0.21529 0.21939 0.22013 0.22174 0.22519 0.23068 0.23694 0.23855 0.25006 0.26610 0.26845 0.27988 0.28673 0.29297 0.29849 0.30871 0.31904 0.32008 0.32076 0.32215 0.32395 0.32848 0.33102 0.33206 0.33864 0.34428 0.34745 0.34808 0.34884 0.35054 0.35184 0.36478 0.38649 0.41722 0.41925 0.42899 0.43463 0.45563 0.45719 0.45797 0.46376 0.49334 0.66714 RFO step: Lambda=-1.61040611D-08. 1 2 0.00069880 0.00000020 0.00000017 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 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 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 3.57249 3.57494 3.34806 3.01518 3.29215 3.23428 2.68631 2.80183 2.79364 1.92393 1.92628 2.90930 2.08911 2.08576 2.90990 2.08714 2.09085 2.07824 2.07817 2.07806 2.07772 2.67556 2.67108 2.67150 2.06919 2.66934 2.06892 2.67218 2.07040 2.67400 2.07025 2.06927 2.03064 1.89312 1.61118 1.91971 2.11903 1.86116 2.14700 2.07249 2.10833 2.10187 2.10022 2.06779 2.05743 1.96782 1.88340 1.90431 1.92157 1.89535 1.88991 1.96790 1.89131 1.90337 1.90316 1.91731 1.87853 1.89553 1.84940 1.84273 1.95429 1.97910 1.93416 1.89516 1.83454 1.85461 1.97748 1.95540 1.93781 2.14120 2.02380 2.11752 2.07045 2.09769 2.11498 2.08016 2.08229 2.12056 2.10942 2.07865 2.09507 2.10111 2.08412 2.09795 2.08761 2.09826 2.09730 -0.77515 1.39925 -2.99206 -2.09350 1.01451 0.14527 -3.02990 2.47416 -0.70101 3.10705 0.33140 0.95973 -1.81592 -1.25528 2.25226 0.64353 -2.53696 1.46767 -2.68953 -0.63972 -1.64047 0.48552 2.53532 -1.71475 0.39359 2.43374 1.39270 -2.78215 -0.74200 3.09143 -1.15560 1.04890 0.98717 3.02332 -1.05536 -1.07925 0.95690 -3.12178 3.06755 -1.18448 1.02460 0.96600 2.99716 -1.07695 -1.08879 0.94237 -3.13174 3.11029 -0.01890 0.00964 -3.11955 -3.10168 0.02010 0.00159 3.12337 -0.01093 3.14108 3.11813 -0.01305 -0.01174 3.13343 -3.13308 0.01209 0.00104 -3.13547 3.13212 -0.00439 0.01048 -3.13619 -3.13472 0.00180 0.00001 0.00003 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0.00020 0.00015 0.00022 0.00047 0.00003 0.00029 0.00017 0.00042 0.00070 0.00059 0.00079 0.00068 0.00061 0.00051 -0.00008 -0.00008 0.00027 0.00039 0.00033 0.00002 0.00014 0.00007 -0.00048 -0.00064 -0.00063 -0.00023 -0.00038 -0.00037 0.00016 0.00018 0.00019 0.00006 0.00008 0.00009 0.00007 0.00009 0.00010 -0.00013 -0.00018 -0.00014 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00005 -0.00006 -0.00005 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00006 0.00007 0.00007 0.00003 0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00005 -0.00004 -0.00006 -0.00001 -0.00001 -0.00001 0.00004 -0.00007 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00011 0.00001 -0.00003 0.00005 -0.00007 0.00000 -0.00002 0.00006 -0.00005 -0.00003 0.00012 -0.00003 0.00006 -0.00002 0.00006 -0.00005 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-0.00006 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00021 0.00001 0.00012 0.00010 0.00011 -0.00013 0.00007 -0.00002 0.00008 -0.00007 0.00001 0.00012 -0.00005 0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00006 -0.00003 -0.00002 0.00006 -0.00008 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00010 0.00001 0.00013 -0.00013 0.00009 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00042 0.00040 0.00030 0.00035 0.00039 0.00015 0.00020 0.00027 0.00031 0.00119 0.00092 0.00132 0.00105 0.00121 0.00095 -0.00018 -0.00004 -0.00008 0.00000 -0.00005 -0.00013 -0.00004 -0.00010 -0.00070 -0.00083 -0.00080 -0.00065 -0.00078 -0.00075 0.00001 0.00003 0.00002 -0.00007 -0.00005 -0.00007 0.00001 0.00003 0.00001 -0.00009 -0.00014 -0.00002 0.00001 -0.00004 0.00008 0.00001 -0.00004 0.00008 0.00006 -0.00005 -0.00009 -0.00019 -0.00007 -0.00009 0.00007 0.00005 0.00001 0.00000 0.00012 0.00011 0.00003 0.00000 0.00005 0.00003 0.00008 0.00002 0.00008 0.00002 -0.00010 -0.00004 -0.00007 -0.00001 3.57252 3.57505 3.34801 3.01507 3.29210 3.23424 2.68633 2.80191 2.79358 1.92393 1.92627 2.90927 2.08911 2.08577 2.90991 2.08714 2.09084 2.07824 2.07817 2.07804 2.07773 2.67554 2.67111 2.67154 2.06918 2.66933 2.06892 2.67216 2.07040 2.67403 2.07025 2.06927 2.03042 1.89312 1.61130 1.91981 2.11914 1.86103 2.14707 2.07247 2.10841 2.10180 2.10023 2.06792 2.05738 1.96784 1.88343 1.90432 1.92161 1.89531 1.88985 1.96787 1.89129 1.90343 1.90308 1.91738 1.87853 1.89555 1.84942 1.84270 1.95428 1.97912 1.93414 1.89515 1.83444 1.85462 1.97761 1.95527 1.93790 2.14122 2.02377 2.11753 2.07042 2.09770 2.11500 2.08017 2.08223 2.12061 2.10944 2.07860 2.09509 2.10109 2.08415 2.09794 2.08761 2.09827 2.09729 -0.77473 1.39965 -2.99175 -2.09316 1.01490 0.14542 -3.02971 2.47443 -0.70070 3.10824 0.33232 0.96104 -1.81487 -1.25407 2.25320 0.64335 -2.53700 1.46759 -2.68953 -0.63977 -1.64060 0.48547 2.53523 -1.71544 0.39276 2.43294 1.39205 -2.78294 -0.74275 3.09144 -1.15557 1.04892 0.98710 3.02328 -1.05542 -1.07924 0.95694 -3.12176 3.06745 -1.18462 1.02458 0.96601 2.99712 -1.07687 -1.08879 0.94233 -3.13166 3.11035 -0.01894 0.00955 -3.11974 -3.10175 0.02001 0.00166 3.12342 -0.01092 3.14108 3.11825 -0.01294 -0.01172 3.13343 -3.13303 0.01212 0.00111 -3.13546 3.13220 -0.00437 0.01039 -3.13623 -3.13479 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003286 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.903999e-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 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 4 5 6 7 12 8 9 26 27 10 18 19 11 20 21 22 23 24 25 13 14 15 28 16 29 17 30 17 31 32 1.8905 1.8918 1.7717 1.5956 1.7421 1.7115 1.4215 1.4827 1.4783 1.0181 1.0193 1.5395 1.1055 1.1037 1.5399 1.1045 1.1064 1.0998 1.0997 1.0997 1.0995 1.4158 1.4135 1.4137 1.095 1.4126 1.0948 1.4141 1.0956 1.415 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 3 3 26 6 6 6 10 10 18 6 6 6 11 11 20 1 1 1 8 8 22 2 2 2 9 9 24 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 12 8 9 9 26 27 27 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 116.3469 108.4675 92.314 109.9914 121.4115 106.6369 123.014 118.745 120.7985 120.4283 120.3336 118.4758 117.8819 112.7478 107.9106 109.109 110.0981 108.5957 108.2837 112.7525 108.3642 109.0553 109.0433 109.8539 107.6316 108.6058 105.963 105.5805 111.9727 113.3943 110.8192 108.5849 105.1112 106.2611 113.3012 112.0362 111.0284 122.6815 115.955 121.325 118.6279 120.189 121.1792 119.1843 119.3065 121.4991 120.861 119.0977 120.0386 120.3847 119.4115 120.2035 119.6113 120.2213 120.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 9 9 9 3 3 3 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 14 14 4 4 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 12 12 8 9 8 9 8 9 26 27 26 27 26 27 13 14 10 18 19 10 18 19 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -44.4129 80.1714 -171.4321 -119.949 58.1271 8.3233 -173.6007 141.7588 -40.1651 178.0209 18.988 54.9882 -104.0447 -71.9223 129.0448 36.8716 -145.3569 84.0915 -154.0986 -36.6533 -93.9919 27.818 145.2633 -98.2477 22.5508 139.443 79.796 -159.4055 -42.5133 177.1259 -66.2112 60.0977 56.5607 173.2236 -60.4675 -61.8363 54.8266 -178.8645 175.7574 -67.8655 58.7053 55.3477 171.7248 -61.7044 -62.3832 53.9939 -179.4353 178.2064 -1.0828 0.5521 -178.7371 -177.7132 1.1519 0.0911 178.9562 -0.6262 179.9706 178.6557 -0.7476 -0.6728 179.5321 -179.512 0.6928 0.0595 -179.6493 179.4572 -0.2517 0.6005 -179.6905 -179.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.99896099999984 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.900967 0.000000 4.957944 5.277525 0.000000 6.330795 4.925135 1.678394 0.000000 4.617492 6.527892 1.479170 2.701340 0.000000 4.025759 4.018271 1.732648 2.655550 2.699071 0.000000 5.966259 5.785979 1.745918 2.558558 2.732314 2.826434 0.000000 2.687527 4.825079 2.733836 4.042232 3.144412 1.492179 3.605042 0.000000 5.074657 2.693595 2.758337 3.025622 4.032400 1.486401 3.301495 2.522747 0.000000 1.792719 5.808838 3.292535 4.570704 3.049333 2.462136 4.554267 1.533207 3.727804 0.000000 5.319089 1.792052 3.850515 3.795910 4.932636 2.433016 4.735073 3.254532 1.534076 4.079103 0.000000 6.515252 4.962277 2.637290 1.391884 3.248725 3.193285 3.899832 4.535980 3.569058 4.731492 3.787966 0.000000 6.369872 6.052693 3.159468 2.450144 3.114052 3.825444 4.653399 4.891323 4.571282 4.641048 4.681813 1.400228 0.000000 7.341838 4.314284 3.752872 2.351585 4.581999 3.881249 4.807393 5.285164 3.745848 5.618274 3.564452 1.402836 2.458725 0.000000 7.088266 6.510925 4.499474 3.695355 4.406648 4.895392 6.021454 5.892549 5.507011 5.468828 5.259787 2.396532 1.397489 2.809977 0.000000 7.967609 4.966211 4.931210 3.633234 5.531047 4.943078 6.140574 6.223912 4.857650 6.314158 4.316164 2.401605 2.817576 1.395875 2.426728 0.000000 7.850517 6.039942 5.234372 4.155078 5.461000 5.372349 6.654326 6.488882 5.630698 6.247069 5.104730 2.767276 2.430903 2.425940 1.399344 1.399945 0.000000 2.779588 4.371737 3.683440 4.792848 4.240567 2.138581 4.412304 1.116904 2.563888 2.178399 2.989394 5.206282 5.664283 5.723012 6.539113 6.594790 6.960767 0.000000 2.928129 5.560548 2.931428 4.449511 3.249545 2.188394 3.317512 1.115645 3.119974 2.186875 4.144796 5.191190 5.565586 6.041832 6.691003 7.090855 7.375026 1.775562 0.000000 6.066319 2.841981 2.755867 2.519073 4.194879 2.163734 2.987524 3.438850 1.117270 4.602207 2.173582 3.234894 4.458352 3.280580 5.438175 4.539740 5.475389 3.635655 3.881531 0.000000 5.141592 2.876007 3.450422 3.951947 4.692644 2.172664 3.570272 2.664210 1.114810 4.095050 2.187679 4.647429 5.642032 4.813750 6.609651 5.932170 6.737803 2.413467 2.990396 1.781738 0.000000 2.382720 6.581414 3.047427 4.415058 2.330682 2.849721 4.330260 2.217168 4.292891 1.113799 4.824289 4.619789 4.325245 5.716629 5.244255 6.430176 6.225806 3.123424 2.531049 4.987762 4.747425 0.000000 2.382166 5.496792 3.619344 4.554926 3.443119 2.674823 5.109588 2.204318 3.786600 1.105966 3.738821 4.394329 4.201689 5.138305 4.796753 5.631336 5.477068 2.603841 3.122733 4.654071 4.343378 1.795772 0.000000 4.649764 2.380414 4.367553 4.613417 5.241857 2.734124 5.351342 3.044058 2.207292 3.694850 1.105005 4.542315 5.208828 4.442321 5.704167 5.030749 5.626110 2.504406 4.011857 3.115087 2.564755 4.615135 3.294294 0.000000 5.635253 2.383034 3.807441 3.435029 4.762171 2.700646 4.952060 3.718459 2.202062 4.223352 1.108409 3.052978 3.863032 2.694274 4.267432 3.271028 4.016759 3.685815 4.689855 2.548272 3.122562 4.828925 3.670499 1.791631 0.000000 6.396541 6.814662 2.383899 3.210695 2.883231 3.696278 1.029464 4.291903 4.315140 5.072696 5.736912 4.519775 5.091051 5.544613 6.485916 6.843250 7.246043 5.179178 3.839796 4.007075 4.545592 4.654393 5.714095 6.315569 5.907602 0.000000 6.798370 5.519031 2.398334 2.571005 3.578249 3.299019 1.027007 4.282756 3.345252 5.349044 4.752130 3.954162 4.933530 4.622938 6.246184 6.007440 6.701159 4.946623 4.090273 2.717362 3.590889 5.225519 5.798477 5.522081 4.973861 1.663458 0.000000 6.006365 6.755660 2.953969 2.737808 2.427006 3.894656 4.441425 4.747376 4.918488 4.334293 5.248668 2.183031 1.093768 3.452325 2.167562 3.911311 3.422809 5.660121 5.276890 4.890506 5.906547 3.776954 4.068963 5.675457 4.571567 4.700497 4.906568 0.000000 7.712181 3.706552 3.971663 2.549080 5.064464 3.971181 4.693240 5.426421 3.451841 6.029968 3.345949 2.163633 3.435180 1.087309 3.896996 2.173434 3.421111 5.750180 6.114436 2.766344 4.405642 6.228096 5.650297 4.368381 2.704734 5.505066 4.307683 4.339804 0.000000 7.291549 7.476009 5.191217 4.593274 4.809040 5.632833 6.759164 6.456302 6.399331 5.795720 6.144397 3.388311 2.153357 3.900614 1.090657 3.413898 2.161069 7.139272 7.233252 6.416218 7.480685 5.460985 5.099172 6.464859 5.170285 7.127252 7.083786 2.486408 4.987641 0.000000 8.757337 4.937793 5.845983 4.503453 6.555581 5.705800 6.946095 6.986606 5.383722 7.161504 4.657536 3.393937 3.907745 2.154486 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22407 0.97363 1.01221 1.07950 0.92355 1.78772 1.80269 1.79830 0.22844 0.22757 0.22788 0.73349 0.92009 0.86446 0.63453 0.96311 0.88399 0.74381 1.22407 0.97364 1.01225 1.07993 0.92355 1.80181 1.78938 1.79747 0.22763 0.22836 0.22782 0.90894 0.75377 0.85549 0.94478 0.67796 0.85021 0.74218 1.22741 0.95301 1.02763 1.01948 0.21150 1.82886 1.83355 1.83199 0.16585 0.16487 0.16478 0.55191 0.59731 0.59418 0.32186 0.20604 0.22813 1.13227 0.85942 0.92848 0.95073 1.02713 1.29889 1.14233 0.29189 0.51089 0.41238 1.13249 0.85918 0.95088 1.01138 1.17610 1.08814 1.14489 0.46119 0.37280 0.41669 1.15932 0.83101 0.80522 0.83002 1.02174 0.91197 1.10914 0.27457 0.17462 0.36685 1.15927 0.83120 0.81948 0.83983 1.15394 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0.17783 0.50707 0.19891 0.51480 0.22119 0.51747 0.24676 0.51790 0.24303 0.51856 0.24487 -1.7725 -0.4160 -1.9672 2.6804 -128.0721 -132.5438 -115.8850 -1.3978 -12.9143 -4.5434 -2.5718 -7.0435 9.6153 -1.3978 -12.9143 -4.5434 -206.4901 110.7557 -53.5723 -51.6568 -0.2630 -17.8091 -71.9542 45.7202 -2.6342 -16.2409 -4167.6094 -2575.1342 -1462.1283 13.7177 -367.7049 -28.3061 -203.5992 -268.9135 -180.7468 -1034.4788 -989.6255 -598.4596 -48.6934 -83.6101 2.5873 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 0 281.99896099999984 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823738 0.000000 5.185750 5.250670 0.000000 6.016505 5.032249 1.771716 0.000000 4.854610 6.689774 1.595562 2.862510 0.000000 4.165328 4.161518 1.742129 2.851216 2.735225 0.000000 6.706007 5.340050 1.711507 2.512587 2.884714 2.769766 0.000000 2.793078 5.020948 2.778076 3.974121 3.014092 1.482667 4.049900 0.000000 5.046464 2.794067 2.803182 3.398272 4.112713 1.478329 3.170739 2.569814 0.000000 1.890481 5.354240 3.521955 4.187913 3.577641 2.516692 5.063162 1.539536 3.447142 0.000000 5.164449 1.891777 3.696202 3.627276 4.992539 2.513447 4.275527 3.314677 1.539854 3.540424 0.000000 5.807533 5.569245 2.811435 1.421533 3.408982 3.616213 3.900868 4.382595 4.246950 4.077255 4.063736 0.000000 5.403177 6.716354 3.275008 2.489765 3.177882 4.141216 4.641751 4.501270 5.107293 3.959849 5.037709 1.415843 0.000000 6.538308 5.316046 3.995245 2.403638 4.790398 4.488948 4.861913 5.296446 4.739804 4.822069 4.115680 1.413476 2.466456 0.000000 5.795881 7.502451 4.655902 3.758082 4.474172 5.321258 6.036411 5.492687 6.208495 4.613386 5.877385 2.433339 1.413697 2.828250 0.000000 6.870112 6.300916 5.187613 3.705006 5.726814 5.601802 6.207364 6.165399 5.920915 5.377590 5.127053 2.437295 2.838453 1.412555 2.445241 0.000000 6.527157 7.329384 5.461268 4.236924 5.602837 5.957919 6.708899 6.252273 6.567009 5.285383 5.924365 2.817586 2.459461 2.453485 1.414056 1.415021 0.000000 2.932810 4.855017 3.661754 4.865584 4.015636 2.104428 4.661386 1.105512 2.640353 2.182207 3.404666 5.344233 5.560434 6.131636 6.505306 7.005984 7.173392 0.000000 2.959483 6.028998 2.838456 4.303974 2.531576 2.118488 4.096441 1.103737 3.408764 2.161514 4.338624 4.751984 4.637049 5.858357 5.677442 6.711950 6.636106 1.790530 0.000000 6.063368 2.905536 2.798204 3.244107 4.290369 2.105736 2.558036 3.447333 1.104465 4.402912 2.168137 4.347745 5.367352 4.814402 6.558267 6.124101 6.889454 3.598771 4.106441 0.000000 5.075552 2.985188 3.629392 4.466400 4.760299 2.116050 3.875811 2.732689 1.106428 3.783317 2.180044 5.308772 6.074299 5.809736 7.154244 6.941831 7.545085 2.346836 3.535300 1.784464 0.000000 2.434531 5.927177 3.294429 3.753688 3.090674 2.856053 4.974860 2.201510 3.980607 1.099757 4.047349 3.406380 3.007892 4.275094 3.617452 4.726570 4.444479 3.107087 2.491805 4.781691 4.529370 0.000000 2.429015 4.665714 4.007362 4.330219 4.392292 2.830597 5.437505 2.219017 3.316639 1.099721 2.949707 4.116738 4.234009 4.545485 4.740469 5.032080 5.120200 2.571891 3.105591 4.325625 3.671037 1.810680 0.000000 4.475564 2.423369 4.283818 4.328438 5.346960 2.885504 5.125395 3.181008 2.218115 3.085906 1.099661 4.509900 5.268740 4.541258 5.941139 5.325249 5.973940 3.124863 4.279285 3.106463 2.528365 3.759902 2.274979 0.000000 5.488899 2.439781 3.500699 2.931866 4.815275 2.797319 4.153539 3.731964 2.202374 3.721634 1.099484 3.189016 4.293282 3.057887 5.072522 4.100535 5.001705 4.100614 4.673472 2.543363 3.108540 3.937819 3.142919 1.812682 0.000000 7.004288 5.807932 2.392865 3.506065 3.255798 3.173450 1.018098 4.296433 3.541302 5.516029 4.854934 4.868709 5.503455 5.865574 6.912019 7.202733 7.658430 4.759583 4.196472 2.921260 3.990326 5.532634 5.974803 5.662931 4.916700 0.000000 7.505904 5.562859 2.373169 2.466886 3.524877 3.569788 1.019341 4.917714 3.797980 5.780466 4.669635 3.850990 4.728808 4.660957 6.076318 6.023740 6.630943 5.566009 5.021060 3.035363 4.600073 5.591983 6.062851 5.610843 4.359929 1.745344 0.000000 5.174731 7.178038 2.958527 2.745518 2.374152 3.999482 4.381073 4.220907 5.191205 3.875296 5.420206 2.182365 1.094967 3.454817 2.190957 3.933215 3.456402 5.323469 4.100457 5.452109 6.073915 2.888238 4.419088 5.650987 4.835488 5.113969 4.598851 0.000000 7.111739 4.659123 4.226694 2.591886 5.307585 4.599558 4.768109 5.605273 4.520147 5.317411 3.794505 2.170601 3.448898 1.094825 3.922806 2.193171 3.454274 6.321524 6.266376 4.433347 5.584604 4.953726 4.926578 4.388405 2.700906 5.764912 4.459973 4.344933 0.000000 5.862043 8.453220 5.307157 4.651415 4.811784 5.980635 6.757071 5.940249 7.004912 4.982955 6.758109 3.424940 2.169173 3.923845 1.095606 3.439627 2.179670 6.960590 5.976045 7.414764 7.888734 3.921726 5.243266 6.730556 6.031781 7.563762 6.860473 2.513488 5.018347 0.000000 7.650408 6.474830 6.119755 4.573566 6.771893 6.417661 7.025289 7.014258 6.544413 6.195191 5.563762 3.428902 3.933957 2.171491 3.440518 1.095528 2.182244 7.774262 7.646795 6.719468 7.540802 5.640704 5.703664 5.738148 4.527804 8.029763 6.775950 5.028658 2.522687 4.348788 0.000000 7.094882 8.175450 6.528995 5.331718 6.584454 6.963870 7.802001 7.148642 7.560739 6.051132 6.827263 3.912594 3.450005 3.445194 2.181136 2.181420 1.095009 8.040029 7.527212 7.928009 8.508179 5.215760 5.840033 6.778228 5.922631 8.747347 7.718658 4.361026 4.361976 2.513666 2.516414 0.000000 0.2865540 0.2533052 0.2115857 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= 211 212 212 213 213 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 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= 10440 NPrTT= 50485 LenC2= 9226 LenP2D= 28480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.65D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 208 208 208 208 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1909.79547873765 -1909.69243372391 0.103045013736 -1910.03308264278 -0.340648918867 -1910.18947146222 -0.156388819436 -1910.25365907519 -0.064187612973 -1910.25634654006 -0.002687464872 -1910.25691091289 -0.000564372827 -1910.25709428015 -0.000183367260 -1910.25709758308 -0.000003302931 -1910.25725974551 -0.000162162431 -1910.25725935972 0.000000385789 -1910.25726053641 -0.000001176687 -1910.25726093806 -0.000000401652 -1910.25726097371 -0.000000035654 -1910.25726097653 -0.000000002813 -1910.25726097663 -0.000000000101 -1910.25726097669 -0.000000000062 -1910.25726097669 0.000000000004 -1910.25726098 18 1.904462651475e+03 -7.850390354417e+03 2.366178927005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.97362339e-01 -1.63678407e-01 -7.73958348e-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 29 30 31 32 17 17 15 8 8 7 7 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 0.032012413 -0.002971493 0.020783970 -0.009952144 -0.032968177 -0.015432631 0.012022559 -0.076253264 -0.079515279 -0.011197753 -0.002160373 -0.013813808 0.024169484 0.096296420 0.069092874 0.009575998 -0.008010371 -0.009144272 -0.003680493 0.011885351 -0.009192566 -0.002570200 -0.002212233 0.002470828 -0.002899416 0.000376700 0.000544720 -0.024387292 0.012371025 -0.007490861 0.002964685 0.022379305 0.017720727 -0.015595678 -0.008664287 -0.001632077 0.005450243 0.008404230 0.000635912 -0.001453289 0.001004736 0.000713756 -0.001989434 0.004745476 0.009384032 -0.007731997 -0.010202471 -0.000487014 -0.007538096 -0.001309089 0.008015262 -0.006547190 0.005696805 -0.000351467 -0.003975724 0.000535753 0.000526078 0.003627562 0.000405566 0.007478189 -0.001716597 0.003336689 0.003335732 0.001336552 -0.009635652 -0.002103156 0.002233825 -0.001733276 -0.004431808 0.000582687 0.001037227 -0.003051910 0.004972060 0.000021292 -0.004399163 0.005506431 -0.001157669 0.006987903 0.000955755 -0.006781883 0.003992716 0.000812669 -0.000627277 -0.002031512 0.001220341 -0.002119419 -0.004028654 -0.000393500 0.002075073 0.002467545 -0.002230294 -0.002943166 -0.000244792 -0.003584165 -0.000821545 0.003200727 0.096296420 0.018727601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1910.29429354464 -1910.29430768327 -0.000014138624 -1910.29430680049 0.000000882782 -1910.29430783741 -0.000001036925 -1910.29430785807 -0.000000020658 -1910.29430786685 -0.000000008780 -1910.29430786791 -0.000000001065 -1910.29430786793 -0.000000000014 -1910.29430786795 -0.000000000018 -1910.29430787 9 1.903421072975e+03 -7.783755122884e+03 2.333582401244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 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 -100.695588 -100.689687 -76.518556 -18.809129 -18.751345 -14.046359 -14.025247 -9.980042 -9.966194 -9.961062 -9.959994 -9.956940 -9.919556 -9.917959 -9.917929 -9.913732 -9.913447 -9.174201 -9.168304 -6.999920 -6.994034 -6.986419 -6.986133 -6.980523 -6.980219 -6.487836 -4.704921 -4.703647 -4.703189 -0.976757 -0.906535 -0.862179 -0.828040 -0.782680 -0.780669 -0.770050 -0.696038 -0.688538 -0.684043 -0.658665 -0.605707 -0.581811 -0.567666 -0.559446 -0.531920 -0.508430 -0.484754 -0.473469 -0.460231 -0.451162 -0.429957 -0.424167 -0.422509 -0.413031 -0.400023 -0.387295 -0.386058 -0.378814 -0.375307 -0.368579 -0.355098 -0.344003 -0.336760 -0.334418 -0.323379 -0.314795 -0.297093 -0.273752 -0.267046 -0.260811 -0.259182 -0.254504 -0.251663 -0.243980 -0.237302 -0.228121 -0.215018 -0.055928 -0.049634 -0.046584 -0.031121 -0.024607 -0.000756 0.034821 0.056793 0.057124 0.075003 0.084130 0.089705 0.094481 0.097483 0.105319 0.112998 0.121929 0.126338 0.134022 0.137274 0.144362 0.151423 0.158710 0.167625 0.173320 0.179681 0.184417 0.190747 0.208736 0.215172 0.225518 0.233840 0.245464 0.255128 0.265865 0.269319 0.276406 0.292132 0.296298 0.302562 0.316802 0.337602 0.339905 0.352255 0.355023 0.362238 0.368574 0.371529 0.378133 0.390020 0.390409 0.396427 0.406242 0.414864 0.422610 0.424963 0.435055 0.445636 0.458935 0.467764 0.484445 0.499194 0.507792 0.526216 0.534233 0.577809 0.580625 0.592314 0.601808 0.611203 0.623365 0.627680 0.647187 0.655825 0.672655 0.691686 0.698775 0.708926 0.718058 0.724104 0.725901 0.782853 0.792289 0.810328 0.824635 0.830547 0.864545 0.880349 0.888995 0.898324 0.910963 0.916717 0.929839 0.937019 0.954241 0.972382 0.980919 0.992397 1.021346 1.032513 1.054146 1.084431 1.101729 1.114180 1.122939 1.158577 1.173338 1.179271 1.207805 1.259567 1.269389 1.290480 1.351846 1.376125 1.404848 1.478366 1.591979 1.717645 4.653941 4.673869 4.775822 5.897776 5.899506 5.904343 5.906046 5.915306 5.923602 6.275106 8.635397 8.689722 22.267361 22.446689 22.493985 22.515665 22.547524 22.573472 22.618557 22.624444 22.658464 22.758727 31.403258 31.463255 41.500957 41.532560 166.637416 217.505319 217.568655 137.017145 137.017148 106.133551 29.116598 29.118659 22.048462 22.046939 15.957839 15.957517 15.958519 15.957466 15.958826 15.956231 15.954880 15.956028 15.956189 15.954487 21.398410 21.398397 20.479881 20.479839 20.497420 20.497814 20.497413 20.497842 15.609279 14.674487 14.673996 14.676996 2.509268 2.480989 2.137183 2.028363 1.568683 2.287529 2.495982 2.134826 1.630191 1.806373 2.137503 1.983537 1.757120 1.553824 1.533528 1.605434 1.376510 1.295091 1.380653 1.254020 1.493323 1.367864 1.300689 1.385713 1.343361 1.352789 1.602102 1.470464 1.470423 1.704971 1.807687 1.650911 1.484219 1.515515 1.426881 1.595204 1.503638 1.855632 1.921484 2.197276 2.293047 2.329779 2.259368 2.199320 2.000158 1.239701 1.833602 1.700552 2.390650 1.703315 2.129024 2.474226 2.605084 2.321557 2.053826 1.434852 2.100981 1.041735 1.675876 1.643962 1.487700 1.530063 1.494760 1.306881 1.253776 1.168205 1.209537 1.395050 1.536814 1.927113 1.377292 1.398499 1.381800 1.299130 1.711619 1.616770 1.504603 1.157945 1.255890 1.389159 1.305607 1.286482 1.315722 1.365753 1.445123 1.367305 1.403658 1.311467 1.496786 2.161624 1.850310 1.912430 1.693001 1.659566 2.545329 1.600575 2.423573 1.672334 2.311057 2.124035 1.921759 2.241264 1.925288 2.153614 2.317390 2.087523 2.082706 2.041803 1.924496 2.167202 2.210790 2.273064 2.400431 2.340386 2.220498 2.486953 2.523472 2.892279 2.509320 2.932169 2.317822 2.105791 2.575052 2.744667 3.115306 3.057746 3.075939 2.981072 3.144841 2.803879 2.762692 2.794113 2.770366 2.864135 2.987301 2.923705 2.891198 2.959736 3.038808 3.057827 2.854103 2.935236 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-1.55671 0.69975 -0.36571 0.15272 -1.98709 0.81689 0.86189 2.58921 -0.12158 0.52035 1.05237 0.04821 -2.07765 0.26791 -0.46198 0.02188 0.02445 0.02158 0.00532 0.00552 0.00601 -0.00971 0.00875 -0.01137 -0.03394 0.02756 0.01642 -0.07505 -0.01568 -0.01988 0.14649 -0.00267 0.01232 -0.00745 0.01736 -0.01189 -0.04989 -0.00279 -0.00025 0.01938 -0.02591 -0.00518 0.00539 0.00292 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97397 1.01233 1.08198 0.92730 1.79500 1.80271 1.78968 0.22833 0.22776 0.22877 0.82024 0.91810 0.75209 0.82353 0.97195 0.73349 0.74383 1.22404 0.97399 1.01230 1.08177 0.92811 1.80282 1.78766 1.79690 0.22779 0.22891 0.22820 0.91897 0.72668 0.84424 0.98379 0.68694 0.85988 0.74220 1.22739 0.95340 1.02776 1.02018 0.23723 1.82761 1.83157 1.83084 0.16630 0.16477 0.16515 0.52844 0.58466 0.57735 0.31363 0.20860 0.23087 1.13237 0.85939 0.93385 0.95192 1.01461 1.28488 1.11985 0.34297 0.51970 0.39793 1.13270 0.85906 0.96308 1.01630 1.16765 1.00956 1.14049 0.47547 0.38350 0.45614 1.15925 0.83118 0.80095 0.78884 1.09488 0.94115 1.01808 0.37355 0.22025 0.27890 1.15909 0.83146 0.80494 0.81748 0.98886 1.22786 0.93525 0.29919 0.60216 0.28131 1.17435 0.81426 0.73627 0.60945 0.86569 0.98737 0.77290 0.12578 0.19467 0.01322 1.17434 0.81423 0.73624 0.60286 0.93632 0.77071 0.92124 0.15174 0.01472 0.16390 1.17450 0.81405 0.73805 0.77511 0.85498 0.97342 0.74868 0.14756 0.27776 0.07118 1.17450 0.81405 0.73783 0.77406 0.95753 0.74021 0.87903 0.22210 0.09638 0.17934 1.17449 0.81406 0.77428 0.31468 0.81910 0.91814 0.78199 0.04697 -0.02868 0.03084 1.17435 0.81411 0.75098 0.54557 0.87840 0.88193 0.86860 0.18567 0.17614 0.08149 1.17437 0.81411 0.75181 0.54299 0.85453 0.87234 0.89547 0.12859 0.18247 0.16386 1.17443 0.81414 0.75681 0.53063 0.83961 0.87831 0.88119 0.06480 0.12781 0.14162 1.17443 0.81417 0.75721 0.52209 0.85562 0.87878 0.86570 0.16822 0.13462 0.03068 1.17441 0.81420 0.75436 0.53012 0.85910 0.86121 0.88700 0.16277 0.05612 0.14705 0.51065 0.25881 0.50672 0.21457 0.50711 0.22643 0.51089 0.24944 0.50904 0.18605 0.51318 0.22884 0.51294 0.22278 0.51005 0.19741 0.48389 0.15684 0.47893 0.14119 0.50540 0.18291 0.51147 0.23710 0.51495 0.25058 0.51536 0.25179 0.51522 0.25212 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 P O O N N 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 -0.055108 -0.056806 1.362060 -0.557471 -0.603954 -0.507024 -0.947595 -0.293982 -0.286315 -0.575285 -0.575018 0.354139 -0.357252 -0.380540 -0.209343 -0.201507 -0.246327 0.230539 0.278710 0.266461 0.239668 0.304908 0.257979 0.264284 0.292540 0.359267 0.379879 0.311695 0.251428 0.234467 0.232848 0.232657 0.00000 -2.69384546e-01 -3.15390496e-01 -9.25686645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6847 -0.8016 -2.3529 2.5783 -118.3894 -139.0997 -117.2772 -0.3797 -14.2890 -5.3603 6.5327 -14.1776 7.6449 -0.3797 -14.2890 -5.3603 -141.0922 106.6094 -80.0624 -66.6311 6.2982 -16.9607 -64.2934 59.3125 25.1584 -15.7036 -3184.2219 -2713.4258 -2234.9512 319.1937 -109.3055 268.8209 -319.5567 -114.6052 -332.9552 -954.3308 -914.0453 -792.6314 -96.6138 26.3868 102.4247 0 -1910.2943079 4.121E-9 1.317E-5 4.856911,-10.5406835,5.6837725,-0.2822941,-10.6235116,-3.9852696 C01 [X(C10H15Cl2N2O2P1)] -0.2693845 -0.3153905 -0.9256866 @ -0.000002797 0.000007834 0.000016453 0.000005794 -0.000027925 -0.000000910 0.000030963 0.000023242 0.000002215 0.000020715 0.000011354 0.000003940 -0.000016353 -0.000034026 -0.000021716 -0.000028104 -0.000014301 -0.000032035 -0.000016069 -0.000005376 0.000016055 -0.000007936 -0.000011136 0.000027672 0.000020247 0.000018147 0.000021035 -0.000005229 0.000007374 -0.000006643 0.000005263 0.000022900 0.000041540 -0.000008673 -0.000000027 -0.000003706 0.000008429 0.000011935 -0.000020976 -0.000008516 -0.000008784 0.000005320 -0.000020540 -0.000007473 0.000000242 0.000000233 -0.000008902 -0.000018288 0.000000273 0.000017364 -0.000006326 0.000002894 0.000004907 0.000011358 0.000001260 0.000001196 0.000008510 0.000000685 -0.000007494 0.000004725 0.000001939 -0.000000631 0.000003534 -0.000004125 0.000004432 0.000000897 -0.000003898 0.000005453 0.000006156 -0.000003384 -0.000010408 0.000002643 0.000005836 0.000005750 -0.000004434 0.000016216 -0.000014143 0.000001835 0.000016503 -0.000002608 -0.000011270 0.000001545 -0.000003374 -0.000008039 0.000003958 0.000000363 -0.000008966 -0.000004168 0.000007677 -0.000012727 -0.000003482 0.000001682 -0.000005694 -0.000009478 0.000004998 -0.000012401 281.99896099999984 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250452 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15Cl2N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.99896099999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21009.inp" -scrdir="/scratch/" chk=000250452-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250452 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 31 16 16 14 14 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 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 2 2 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 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| 0.000269 0.000100 0.108017 0.030435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.821906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.4573142509 224 504 224 77 77 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 0 281.99896099999984 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823738 0.000000 5.185750 5.250671 0.000000 6.016505 5.032250 1.771716 0.000000 4.854610 6.689774 1.595562 2.862510 0.000000 4.165328 4.161518 1.742129 2.851216 2.735225 0.000000 6.706007 5.340050 1.711507 2.512588 2.884714 2.769766 0.000000 2.793078 5.020948 2.778076 3.974122 3.014093 1.482667 4.049900 0.000000 5.046464 2.794067 2.803182 3.398273 4.112713 1.478330 3.170739 2.569814 0.000000 1.890480 5.354240 3.521955 4.187913 3.577641 2.516693 5.063162 1.539536 3.447143 0.000000 5.164449 1.891777 3.696202 3.627277 4.992540 2.513448 4.275528 3.314676 1.539854 3.540424 0.000000 5.807533 5.569246 2.811436 1.421533 3.408981 3.616213 3.900868 4.382595 4.246951 4.077256 4.063737 0.000000 5.403177 6.716355 3.275008 2.489764 3.177882 4.141216 4.641751 4.501271 5.107294 3.959850 5.037710 1.415843 0.000000 6.538308 5.316047 3.995245 2.403638 4.790397 4.488949 4.861914 5.296446 4.739805 4.822070 4.115681 1.413476 2.466456 0.000000 5.795881 7.502451 4.655902 3.758081 4.474172 5.321257 6.036411 5.492687 6.208495 4.613386 5.877385 2.433338 1.413697 2.828249 0.000000 6.870112 6.300916 5.187613 3.705006 5.726814 5.601802 6.207364 6.165399 5.920916 5.377590 5.127054 2.437294 2.838453 1.412555 2.445241 0.000000 6.527157 7.329384 5.461268 4.236924 5.602836 5.957919 6.708899 6.252273 6.567010 5.285383 5.924366 2.817585 2.459461 2.453485 1.414056 1.415021 0.000000 2.932809 4.855017 3.661754 4.865584 4.015636 2.104428 4.661386 1.105511 2.640353 2.182206 3.404666 5.344233 5.560434 6.131636 6.505306 7.005984 7.173391 0.000000 2.959482 6.028999 2.838457 4.303974 2.531576 2.118488 4.096441 1.103737 3.408765 2.161514 4.338624 4.751984 4.637048 5.858357 5.677441 6.711950 6.636106 1.790530 0.000000 6.063368 2.905537 2.798203 3.244108 4.290369 2.105735 2.558036 3.447332 1.104465 4.402912 2.168137 4.347745 5.367352 4.814403 6.558267 6.124101 6.889454 3.598771 4.106441 0.000000 5.075552 2.985188 3.629391 4.466401 4.760298 2.116049 3.875811 2.732688 1.106428 3.783317 2.180043 5.308772 6.074299 5.809736 7.154244 6.941831 7.545084 2.346836 3.535299 1.784464 0.000000 2.434531 5.927177 3.294430 3.753689 3.090674 2.856053 4.974861 2.201510 3.980607 1.099757 4.047349 3.406381 3.007893 4.275094 3.617452 4.726570 4.444478 3.107087 2.491805 4.781691 4.529370 0.000000 2.429015 4.665714 4.007363 4.330219 4.392292 2.830597 5.437505 2.219017 3.316639 1.099721 2.949707 4.116739 4.234010 4.545485 4.740470 5.032080 5.120201 2.571891 3.105590 4.325625 3.671037 1.810680 0.000000 4.475564 2.423370 4.283818 4.328437 5.346960 2.885504 5.125395 3.181008 2.218115 3.085906 1.099660 4.509900 5.268740 4.541258 5.941139 5.325248 5.973940 3.124863 4.279285 3.106463 2.528365 3.759902 2.274978 0.000000 5.488899 2.439781 3.500699 2.931867 4.815276 2.797319 4.153540 3.731964 2.202374 3.721635 1.099484 3.189017 4.293283 3.057888 5.072523 4.100536 5.001705 4.100614 4.673471 2.543363 3.108540 3.937819 3.142919 1.812681 0.000000 7.004288 5.807933 2.392865 3.506066 3.255798 3.173450 1.018098 4.296433 3.541303 5.516029 4.854934 4.868710 5.503455 5.865575 6.912019 7.202733 7.658430 4.759583 4.196472 2.921260 3.990326 5.532635 5.974804 5.662931 4.916701 0.000000 7.505904 5.562860 2.373169 2.466887 3.524878 3.569788 1.019342 4.917715 3.797980 5.780466 4.669636 3.850990 4.728808 4.660957 6.076318 6.023740 6.630943 5.566009 5.021060 3.035363 4.600074 5.591983 6.062852 5.610843 4.359929 1.745345 0.000000 5.174731 7.178038 2.958527 2.745517 2.374152 3.999482 4.381073 4.220907 5.191205 3.875296 5.420205 2.182364 1.094966 3.454816 2.190957 3.933215 3.456402 5.323469 4.100456 5.452108 6.073914 2.888238 4.419087 5.650986 4.835488 5.113968 4.598851 0.000000 7.111739 4.659123 4.226694 2.591886 5.307585 4.599558 4.768109 5.605273 4.520148 5.317412 3.794506 2.170601 3.448898 1.094826 3.922806 2.193172 3.454275 6.321524 6.266375 4.433347 5.584604 4.953726 4.926578 4.388405 2.700906 5.764912 4.459973 4.344933 0.000000 5.862043 8.453220 5.307158 4.651415 4.811784 5.980635 6.757072 5.940250 7.004913 4.982955 6.758110 3.424940 2.169173 3.923845 1.095606 3.439627 2.179670 6.960590 5.976045 7.414765 7.888734 3.921726 5.243267 6.730556 6.031781 7.563763 6.860474 2.513488 5.018348 0.000000 7.650408 6.474830 6.119755 4.573566 6.771893 6.417661 7.025290 7.014259 6.544414 6.195192 5.563762 3.428903 3.933958 2.171492 3.440519 1.095529 2.182245 7.774262 7.646795 6.719469 7.540802 5.640704 5.703665 5.738148 4.527805 8.029764 6.775951 5.028658 2.522688 4.348789 0.000000 7.094882 8.175451 6.528995 5.331717 6.584453 6.963870 7.802001 7.148642 7.560739 6.051132 6.827264 3.912594 3.450004 3.445193 2.181136 2.181420 1.095009 8.040029 7.527212 7.928009 8.508178 5.215760 5.840033 6.778228 5.922632 8.747347 7.718658 4.361026 4.361976 2.513666 2.516414 0.000000 C10H15Cl2N2O2P 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 0 281.99896099999984 AuxInfo=1/0/N:17,15,16,13,14,10,11,8,9,12,1,2,7,6,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,17.4/rA:32ClClP4OO1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s6;s1s8;s2s9;s4;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s11;s11;s7;s7;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2865540 0.2533052 0.2115856 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= 10440 NPrTT= 50485 LenC2= 9226 LenP2D= 28480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.65D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1909.82862696476 -1909.52379144884 0.304835515927 -1909.90142098880 -0.377629539961 -1909.43518484888 0.466236139916 -1910.28288707386 -0.847702224981 -1910.29060523509 -0.007718161229 -1910.29360251825 -0.002997283153 -1910.29400000147 -0.000397483227 -1910.29407888695 -0.000078885473 -1910.29409054659 -0.000011659649 -1910.29428040057 -0.000189853978 -1910.29427870301 0.000001697565 -1910.29428140710 -0.000002704087 -1910.29428168300 -0.000000275904 -1910.29428186296 -0.000000179965 -1910.29428186694 -0.000000003979 -1910.29428186744 -0.000000000495 -1910.29428186748 -0.000000000045 -1910.29428186747 0.000000000015 -1910.29428187 19 1.903421174499e+03 -7.783755205148e+03 2.333582434531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237394. 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= 25200 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= 1.14D-14 1.01D-09 XBig12= 2.57D+02 5.36D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 4.92D+01 1.09D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 2.41D-01 5.03D-02. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 1.11D-04 1.02D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 2.73D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 3.43D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 6.29D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.938 16.778 174.976 -19.462 10.333 149.826 280.128 57.130 333.923 -33.351 36.612 260.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2349S 2018-02-10T13:59:16.000+01:00 -100.69560 -100.68970 -76.51855 -18.80913 -18.75134 -14.04634 -14.02528 -9.98001 -9.96620 -9.96106 -9.96000 -9.95694 -9.91954 -9.91795 -9.91792 -9.91371 -9.91342 -9.17421 -9.16832 -6.99993 -6.99405 -6.98643 -6.98615 -6.98054 -6.98023 -6.48783 -4.70492 -4.70364 -4.70319 -0.97676 -0.90653 -0.86218 -0.82805 -0.78268 -0.78067 -0.77006 -0.69604 -0.68852 -0.68403 -0.65867 -0.60571 -0.58181 -0.56766 -0.55943 -0.53192 -0.50844 -0.48476 -0.47348 -0.46023 -0.45116 -0.42996 -0.42417 -0.42250 -0.41303 -0.40001 -0.38728 -0.38605 -0.37881 -0.37530 -0.36858 -0.35510 -0.34400 -0.33675 -0.33442 -0.32337 -0.31479 -0.29708 -0.27376 -0.26705 -0.26082 -0.25919 -0.25451 -0.25165 -0.24398 -0.23730 -0.22812 -0.21500 -0.05593 -0.04962 -0.04657 -0.03112 -0.02461 -0.00073 0.03479 0.05679 0.05711 0.07499 0.08414 0.08971 0.09450 0.09749 0.10532 0.11300 0.12194 0.12634 0.13403 0.13729 0.14437 0.15146 0.15872 0.16762 0.17332 0.17968 0.18443 0.19074 0.20875 0.21517 0.22551 0.23385 0.24552 0.25513 0.26588 0.26931 0.27640 0.29217 0.29636 0.30255 0.31683 0.33759 0.33991 0.35226 0.35502 0.36223 0.36858 0.37154 0.37813 0.39003 0.39040 0.39641 0.40625 0.41485 0.42263 0.42495 0.43511 0.44561 0.45894 0.46776 0.48447 0.49921 0.50785 0.52626 0.53427 0.57781 0.58064 0.59237 0.60180 0.61122 0.62340 0.62766 0.64720 0.65578 0.67270 0.69171 0.69876 0.70889 0.71800 0.72408 0.72587 0.78284 0.79227 0.81035 0.82464 0.83054 0.86453 0.88034 0.88900 0.89833 0.91097 0.91671 0.92982 0.93703 0.95424 0.97239 0.98095 0.99238 1.02139 1.03250 1.05415 1.08442 1.10176 1.11420 1.12292 1.15857 1.17333 1.17928 1.20783 1.25957 1.26940 1.29048 1.35187 1.37616 1.40483 1.47838 1.59199 1.71768 4.65393 4.67387 4.77582 5.89781 5.89953 5.90430 5.90606 5.91526 5.92358 6.27510 8.63538 8.68970 22.26738 22.44669 22.49399 22.51569 22.54754 22.57347 22.61858 22.62445 22.65848 22.75874 31.40323 31.46327 41.50097 41.53256 166.63742 217.50530 217.56864 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 P O O N N 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 -0.055140 -0.056804 1.361572 -0.557482 -0.604009 -0.506758 -0.947587 -0.293938 -0.286456 -0.575302 -0.574813 0.354757 -0.357535 -0.380615 -0.209382 -0.201490 -0.246351 0.230527 0.278693 0.266508 0.239648 0.304924 0.257957 0.264257 0.292478 0.359295 0.379926 0.311690 0.251438 0.234439 0.232865 0.232687 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 Cl Cl P O O N N C C C C C C C C C C -0.055140 -0.056804 1.361572 -0.557482 -0.604009 -0.506758 -0.208366 0.215283 0.219700 -0.012421 -0.018078 0.354757 -0.045845 -0.129177 0.025057 0.031375 -0.013664 0.00000 -2.89254218e-01 -9.24561934e-01 3.00964256e-01 1.72937930e+02 1.67776158e+01 1.74975765e+02 -1.94619848e+01 1.03331308e+01 1.49826218e+02 -8.2546 -5.0362 -0.0020 -0.0016 -0.0014 9.5334 19.2151 26.1444 30.2451 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 18.2447 26.0581 29.9294 42.3139 54.1450 66.8434 75.6375 94.6703 118.3437 145.2883 190.9185 200.8505 209.8143 215.8218 245.2115 262.2672 285.7977 314.3262 324.5104 366.1979 393.4582 412.9082 440.9777 469.4876 492.4359 509.2607 546.6122 605.3493 628.5158 660.2109 679.6108 697.5866 714.2126 764.8220 766.4508 784.6405 830.1844 843.7617 846.3389 920.3270 948.3332 972.7129 975.3123 985.6156 993.6482 998.0653 1022.1304 1039.5387 1045.6711 1049.8324 1065.7096 1078.4382 1121.2293 1166.8414 1175.0178 1193.0320 1205.8964 1230.5857 1254.3711 1261.5914 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