Gaussian 09 GINC-KIMIK2030 CBGUSER 000183693 EM64L-G09RevD.01 15-Oct-2017 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 341.1509999999998 0 1 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5868.inp" -scrdir="/scratch/" chk=000183693.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 000183693 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 35 35 32 16 14 14 14 12 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 18 18 19 19 21 17 20 22 37 22 14 22 36 7 17 20 9 10 11 12 13 23 24 15 17 25 26 27 28 29 30 14 16 18 20 31 19 32 21 33 21 34 35 1.7106 1.7055 1.8189 1.3586 1.2026 1.4391 1.3855 1.0305 1.2886 1.3754 1.3757 1.5581 1.5312 1.5421 1.5394 1.5039 1.112 1.1107 1.4043 1.4147 1.0954 1.0967 1.0972 1.0977 1.0961 1.0971 1.4184 1.402 1.4048 1.4025 1.094 1.3965 1.0916 1.3951 1.0957 1.3971 1.0892 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 22 14 14 22 7 6 9 9 9 10 10 11 8 8 8 13 13 23 8 8 15 8 8 8 25 25 26 8 8 8 28 28 29 9 9 14 5 5 13 10 10 20 13 13 19 1 1 6 14 14 21 16 16 21 2 2 7 18 18 19 3 3 4 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 22 36 36 17 20 10 11 12 11 12 12 13 23 24 23 24 24 15 17 17 25 26 27 26 27 27 28 29 30 29 30 30 14 16 16 13 18 18 20 31 31 19 32 32 6 10 10 21 33 33 21 34 34 7 15 15 19 35 35 4 5 5 95.8464 125.2932 115.1286 119.5765 121.4396 119.6572 108.8493 109.5675 109.7898 110.0332 110.9084 107.6779 114.2339 109.655 108.4392 109.0293 111.2675 103.6872 121.3609 123.5922 115.0373 113.2762 112.103 111.7062 107.1964 105.7603 106.3246 112.3759 111.5129 111.5815 106.7634 107.9121 106.3699 122.8882 118.9 118.204 118.5377 120.9412 120.5173 119.1495 121.3953 119.4508 121.3026 119.463 119.2341 114.4605 122.7644 122.7721 119.8702 120.5347 119.595 119.8278 119.9486 120.2235 117.6912 120.3748 121.9339 120.2582 119.5688 120.1723 120.4979 110.3081 129.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 37 37 22 22 36 36 14 14 36 36 17 7 7 6 6 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 23 23 24 24 8 8 17 17 8 8 15 15 9 9 16 16 9 9 14 14 5 5 13 13 10 10 31 31 13 13 32 32 14 14 33 33 16 16 34 34 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 14 14 14 14 22 22 22 22 7 17 17 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 4 5 13 18 13 18 3 4 3 4 20 1 10 2 15 13 23 24 13 23 24 13 23 24 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 16 14 16 14 16 20 31 20 31 1 6 1 6 5 18 5 18 19 32 19 32 21 33 21 33 2 7 2 7 21 34 21 34 19 35 19 35 18 35 18 35 -0.0743 -179.651 -174.6726 6.0395 5.8183 -173.4696 179.931 0.4016 -0.58 179.8906 0.3962 -179.0134 0.3681 179.4797 -0.3879 57.9943 -64.7203 -177.2984 178.3594 55.6448 -56.9333 -63.5801 173.7053 61.1271 -107.7359 71.0767 132.1868 -49.0007 13.1543 -168.0331 -23.8751 -145.3466 95.4316 95.7663 -25.7051 -144.9269 -143.2431 95.2854 -23.9364 57.8117 -62.0252 179.1786 -62.5213 177.6418 58.8456 177.038 57.2012 -61.5951 96.0242 -85.0134 -140.9216 38.0409 -27.1659 151.7965 179.9571 0.7269 1.0488 -178.1814 -0.632 -179.9625 178.2489 -1.0816 1.2471 -179.4619 -177.7222 1.5688 179.5049 -0.7002 -1.4837 178.3111 178.6468 -1.2631 -0.627 179.4631 179.7534 -0.3824 -1.0012 178.8629 0.4479 -179.6605 -179.3474 0.5442 -0.4457 179.8602 179.4651 -0.229 0.542 -179.7658 -179.3492 0.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 15225 NPrTT= 75195 LenC2= 13122 LenP2D= 40919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00239 0.00367 0.00405 0.00641 0.00980 0.01073 0.01408 0.01499 0.01531 0.01807 0.01877 0.01938 0.02039 0.02044 0.02065 0.02081 0.02090 0.02127 0.02131 0.02136 0.02146 0.02279 0.02315 0.03339 0.04619 0.05121 0.05216 0.05332 0.05493 0.05599 0.05631 0.05824 0.06383 0.07134 0.09891 0.13116 0.13854 0.15377 0.15642 0.15788 0.15917 0.15985 0.15997 0.16000 0.16004 0.16010 0.16017 0.16041 0.16112 0.16168 0.17085 0.19261 0.21988 0.22220 0.22493 0.22796 0.23707 0.23811 0.24445 0.24561 0.24902 0.24972 0.24999 0.25016 0.25094 0.26702 0.28001 0.28385 0.28733 0.29993 0.30516 0.32394 0.32502 0.32684 0.33506 0.33735 0.33959 0.33986 0.34035 0.34092 0.34220 0.34342 0.34485 0.34731 0.34766 0.34913 0.35128 0.36688 0.40758 0.41218 0.41828 0.42135 0.42797 0.43620 0.44801 0.45754 0.45867 0.46365 0.46677 0.48163 0.48705 0.53159 0.58480 0.93937 RFO step: Lambda=-1.33235384D-07. 1 2 3 0.00201680 0.00000234 0.00000000 0.00000148 0.00000007 0.00000007 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 R33 R34 R35 R36 R37 R38 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 A58 A59 A60 A61 A62 A63 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.46002 3.41974 3.59024 2.60665 2.36285 2.70242 2.61089 1.93042 2.60974 2.55367 2.55447 2.99700 2.92051 2.95023 2.93241 2.88711 2.08455 2.09724 2.66989 2.71308 2.07996 2.08784 2.08930 2.08594 2.08853 2.08861 2.70778 2.67944 2.68378 2.66922 2.05923 2.66501 2.07114 2.66245 2.06266 2.66859 2.06860 2.06967 1.63160 2.24150 2.01713 2.02440 2.09287 2.03154 1.93017 1.90045 1.91164 1.91497 1.93694 1.86833 2.02744 1.88643 1.84743 1.89367 1.96692 1.83059 2.11008 2.21338 1.95969 1.96836 1.92995 1.90569 1.89136 1.88493 1.88106 1.96974 1.90811 1.94473 1.87936 1.89949 1.85795 2.16260 2.06848 2.05204 2.06270 2.11422 2.10608 2.08691 2.11366 2.08262 2.13161 2.07065 2.08079 1.93767 2.13763 2.20770 2.09359 2.08392 2.10567 2.08130 2.09644 2.10543 2.02198 2.07378 2.18742 2.10123 2.08133 2.10056 2.13630 1.91300 2.23388 0.03282 -3.10525 -3.06447 0.09745 0.05676 -3.06450 3.13569 -0.00212 0.01453 -3.12328 0.01207 -3.11706 0.00466 3.13033 -0.01320 1.03823 -1.09389 -3.04760 -3.13956 1.01150 -0.94221 -1.10188 3.04919 1.09548 -2.05805 1.09305 2.12842 -1.00367 0.06722 -3.06486 -1.02629 3.13608 1.06924 1.08842 -1.03239 -3.09923 -3.09143 1.07094 -0.99591 1.01543 -1.07563 -3.12446 -1.12064 3.07149 1.02266 3.07327 0.98221 -1.06662 1.62846 -1.52440 -2.52642 0.60390 -0.50720 2.62312 -3.11581 0.02910 0.01756 -3.12072 -0.05025 3.11334 3.10016 -0.01943 0.03841 -3.12341 -3.09201 0.02935 3.12059 -0.03862 -0.03155 3.09242 3.11445 -0.02685 -0.00632 3.13558 3.13694 -0.00266 -0.00791 3.13567 0.01024 -3.13817 -3.11363 0.02115 -0.01601 3.13865 3.12528 -0.00325 0.01421 -3.14059 -3.12053 0.00785 0.00005 0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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-0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00010 0.00015 0.00001 -0.00002 0.00001 -0.00015 0.00010 0.00006 -0.00001 -0.00007 0.00008 -0.00002 0.00000 0.00002 -0.00010 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00017 0.00012 0.00005 0.00094 0.00113 -0.00273 -0.00335 -0.00263 -0.00324 0.00056 0.00077 0.00045 0.00066 -0.00004 -0.00034 0.00011 -0.00006 -0.00007 -0.00162 -0.00153 -0.00163 -0.00152 -0.00143 -0.00153 -0.00148 -0.00139 -0.00149 0.00067 0.00125 0.00054 0.00113 0.00049 0.00107 0.00095 0.00098 0.00093 0.00108 0.00111 0.00106 0.00105 0.00108 0.00103 -0.00268 -0.00266 -0.00251 -0.00262 -0.00260 -0.00245 -0.00264 -0.00262 -0.00248 0.00012 0.00025 0.00009 0.00022 0.00012 0.00024 0.00045 0.00021 -0.00005 -0.00030 -0.00011 -0.00060 0.00044 -0.00006 -0.00082 -0.00021 -0.00094 -0.00033 0.00028 -0.00003 0.00039 0.00009 0.00069 0.00088 0.00006 0.00025 0.00011 0.00012 0.00035 0.00036 -0.00017 -0.00029 0.00013 0.00001 0.00017 0.00005 -0.00002 -0.00015 -0.00012 0.00001 0.00000 0.00013 3.46025 3.41981 3.59027 2.60662 2.36289 2.70240 2.61077 1.93040 2.60943 2.55376 2.55458 2.99689 2.92049 2.95045 2.93240 2.88709 2.08455 2.09716 2.67008 2.71292 2.07997 2.08783 2.08930 2.08595 2.08850 2.08865 2.70776 2.67943 2.68380 2.66907 2.05921 2.66503 2.07115 2.66247 2.06267 2.66860 2.06862 2.06967 1.63149 2.24151 2.01714 2.02438 2.09289 2.03153 1.93023 1.90051 1.91150 1.91499 1.93687 1.86840 2.02722 1.88654 1.84753 1.89365 1.96697 1.83059 2.10994 2.21357 1.95963 1.96823 1.93014 1.90564 1.89130 1.88501 1.88103 1.96980 1.90799 1.94474 1.87939 1.89958 1.85789 2.16259 2.06847 2.05207 2.06268 2.11425 2.10608 2.08686 2.11356 2.08276 2.13162 2.07063 2.08080 1.93753 2.13773 2.20776 2.09358 2.08385 2.10575 2.08128 2.09644 2.10545 2.02188 2.07384 2.18746 2.10124 2.08131 2.10056 2.13613 1.91312 2.23393 0.03376 -3.10412 -3.06720 0.09410 0.05413 -3.06775 3.13625 -0.00136 0.01498 -3.12262 0.01203 -3.11740 0.00476 3.13026 -0.01327 1.03660 -1.09543 -3.04923 -3.14109 1.01007 -0.94374 -1.10336 3.04780 1.09399 -2.05738 1.09430 2.12896 -1.00254 0.06771 -3.06379 -1.02534 3.13706 1.07017 1.08950 -1.03128 -3.09817 -3.09039 1.07201 -0.99488 1.01275 -1.07829 -3.12698 -1.12326 3.06889 1.02020 3.07063 0.97959 -1.06910 1.62858 -1.52415 -2.52632 0.60412 -0.50709 2.62336 -3.11535 0.02931 0.01751 -3.12101 -0.05035 3.11274 3.10060 -0.01949 0.03759 -3.12362 -3.09296 0.02902 3.12087 -0.03865 -0.03116 3.09251 3.11513 -0.02597 -0.00626 3.13583 3.13705 -0.00255 -0.00756 3.13603 0.01006 -3.13846 -3.11350 0.02116 -0.01583 3.13870 3.12526 -0.00339 0.01409 -3.14058 -3.12053 0.00798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.008931 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.643368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 18 18 19 19 21 17 20 22 37 22 14 22 36 7 17 20 9 10 11 12 13 23 24 15 17 25 26 27 28 29 30 14 16 18 20 31 19 32 21 33 21 34 35 1.831 1.8096 1.8999 1.3794 1.2504 1.4301 1.3816 1.0215 1.381 1.3513 1.3518 1.5859 1.5455 1.5612 1.5518 1.5278 1.1031 1.1098 1.4128 1.4357 1.1007 1.1048 1.1056 1.1038 1.1052 1.1052 1.4329 1.4179 1.4202 1.4125 1.0897 1.4103 1.096 1.4089 1.0915 1.4122 1.0947 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 22 14 14 22 7 6 9 9 9 10 10 11 8 8 8 13 13 23 8 8 15 8 8 8 25 25 26 8 8 8 28 28 29 9 9 14 5 5 13 10 10 20 13 13 19 1 1 6 14 14 21 16 16 21 2 2 7 18 18 19 3 3 4 3 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 22 36 36 17 20 10 11 12 11 12 12 13 23 24 23 24 24 15 17 17 25 26 27 26 27 27 28 29 30 29 30 30 14 16 16 13 18 18 20 31 31 19 32 32 6 10 10 21 33 33 21 34 34 7 15 15 19 35 35 4 5 5 93.484 128.4284 115.573 115.9893 119.9127 116.3988 110.5904 108.8876 109.5291 109.7199 110.9787 107.0474 116.1639 108.0845 105.8499 108.499 112.6961 104.885 120.8985 126.8175 112.282 112.7789 110.5778 109.1879 108.3669 107.9987 107.7768 112.858 109.3267 111.4249 107.6796 108.8326 106.4527 123.9081 118.5154 117.5735 118.1843 121.1358 120.6696 119.5709 121.1037 119.3251 122.1324 118.6396 119.2204 111.0205 122.4773 126.4922 119.9541 119.3996 120.6462 119.2495 120.117 120.6324 115.8511 118.8187 125.3301 120.3916 119.2512 120.353 122.4009 109.6068 127.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 37 37 22 22 36 36 14 14 36 36 17 7 7 6 6 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 23 23 24 24 8 8 17 17 8 8 15 15 9 9 16 16 9 9 14 14 5 5 13 13 10 10 31 31 13 13 32 32 14 14 33 33 16 16 34 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 22 22 14 14 14 14 22 22 22 22 7 17 17 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 4 5 13 18 13 18 3 4 3 4 20 1 10 2 15 13 23 24 13 23 24 13 23 24 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 16 14 16 14 16 20 31 20 31 1 6 1 6 5 18 5 18 19 32 19 32 21 33 21 33 2 7 2 7 21 34 21 34 19 35 19 35 18 35 18 1.8803 -177.9175 -175.5812 5.5835 3.2522 -175.5831 179.6617 -0.1217 0.8325 -178.951 0.6914 -178.5943 0.2668 179.3546 -0.7566 59.4861 -62.6756 -174.6147 -179.8837 57.9547 -53.9844 -63.1328 174.7056 62.7664 -117.9176 62.6271 121.9494 -57.5059 3.8516 -175.6036 -58.8021 179.6842 61.2628 62.362 -59.1517 -177.573 -177.1262 61.3601 -57.0612 58.1796 -61.629 -179.0186 -64.208 175.9834 58.5938 176.0853 56.2768 -61.1128 93.3041 -87.3417 -144.7531 34.6012 -29.0605 150.2937 -178.5225 1.6674 1.0062 -178.8039 -2.8788 178.3814 177.6263 -1.1135 2.2006 -178.9584 -177.1593 1.6817 178.7969 -2.213 -1.8077 177.1824 178.4446 -1.5382 -0.3619 179.6553 179.7331 -0.1527 -0.4533 179.6609 0.5865 -179.8039 -178.398 1.2117 -0.917 179.8313 179.0656 -0.1861 0.8142 -179.9424 -178.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 341.1509999999998 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.091287 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6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22401 0.97488 1.00866 1.09852 0.90050 1.80350 1.79801 1.78719 0.22661 0.22708 0.22791 0.93974 0.86957 0.73310 0.93907 0.82158 0.59740 0.74383 1.22402 0.97471 1.00928 1.09811 0.90313 1.80339 1.79606 1.78910 0.22668 0.22747 0.22780 0.93822 0.84270 0.75667 0.93687 0.79518 0.63589 0.74101 1.22742 0.97657 1.00941 1.06979 0.88090 1.79532 1.79693 1.80606 0.21091 0.21083 0.20994 0.66887 0.68409 0.79627 0.54371 0.55795 0.87518 1.13243 0.85924 0.97341 0.82863 1.18726 1.14785 1.08322 0.34347 0.25052 0.34810 1.15911 0.83115 0.81914 0.74454 1.00813 0.99048 1.12608 0.14711 0.20291 0.37417 1.15991 0.83003 0.90744 0.75699 1.03499 0.85351 0.99201 0.19996 0.11212 0.12880 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0.52331 0.90109 0.93521 0.79369 0.08421 0.08798 0.20223 1.17432 0.81397 0.75693 0.62592 0.90277 0.85008 0.83614 0.19861 0.17257 0.00865 1.17438 0.81406 0.75404 0.54798 0.89382 0.94487 0.78309 0.01639 0.12977 0.18900 1.17443 0.81418 0.78854 0.38061 0.85365 0.88688 0.80256 0.16442 0.09673 0.17709 0.50831 0.22381 0.51808 0.27280 0.51370 0.23926 0.51267 0.24631 0.51493 0.25040 0.51558 0.24182 0.51504 0.26019 0.51335 0.24254 0.50951 0.21416 0.51986 0.22106 0.50515 0.19788 0.51805 0.24276 0.51749 0.24522 0.48890 0.19207 0.49797 0.34689 2.9457 -3.2094 0.3924 4.3739 -180.3124 -143.3250 -151.1708 2.6999 -2.5796 -1.6032 -22.0430 14.9444 7.0986 2.6999 -2.5796 -1.6032 125.2815 79.7867 -18.6495 3.1354 -40.2541 17.3017 -2.8164 8.9732 -13.7976 -3.0289 -8082.2753 -2496.6560 -1701.3710 261.7571 -67.7161 411.4640 -195.3084 -126.2244 -167.2763 -1740.8175 -1597.5619 -721.4586 -159.0545 -18.9497 82.8609 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 0 0 0 0 0 341.1509999999998 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281311 0.000000 8.438042 9.404109 0.000000 8.602260 8.632314 2.778263 0.000000 6.347995 7.470945 2.698157 2.366234 0.000000 2.636972 3.974975 9.266701 8.950679 7.010543 0.000000 3.964506 2.689864 9.530202 9.013253 7.305737 1.381017 0.000000 3.359827 5.349427 5.533305 5.951619 3.760666 3.926652 4.439218 0.000000 3.414195 6.337984 5.087697 5.281617 2.961032 4.543841 5.235808 1.585944 0.000000 2.869972 4.100377 6.864302 6.844814 4.823599 2.488978 2.894184 1.545466 2.574424 0.000000 3.354851 6.329639 6.086382 7.069305 4.819784 4.464836 5.173207 1.561196 2.560383 2.540481 0.000000 4.892360 5.308733 4.644243 5.157358 3.300443 5.029257 5.182946 1.551766 2.562920 2.552186 2.503148 0.000000 4.261666 6.119915 5.068509 4.449899 2.456402 4.853663 5.318533 2.643136 1.527795 3.133101 3.969692 3.150522 0.000000 5.680922 6.710895 4.113932 3.043112 1.430061 6.124357 6.399550 3.577008 2.613400 4.245584 4.899883 3.486815 1.432896 0.000000 4.106054 2.781051 7.231352 6.925058 5.244187 2.783945 2.455750 2.574324 3.655278 1.412846 3.652771 2.837835 3.796134 4.621345 0.000000 4.038088 5.783584 6.414962 5.413045 3.738512 4.286348 4.739013 3.441967 2.532372 3.303484 4.769304 4.177700 1.417897 2.438138 3.839803 0.000000 1.830966 4.465571 8.070641 7.980703 5.899167 1.351345 2.365300 2.666280 3.277024 1.435702 3.204098 3.938402 3.834044 5.150198 2.365501 3.572434 0.000000 6.637807 6.938180 4.879608 2.940659 2.482401 6.763511 6.874659 4.809023 3.905756 5.189132 6.224369 4.649828 2.479149 1.420193 5.313109 2.814099 5.995455 0.000000 5.291246 6.042522 6.938246 5.368861 4.262039 5.149433 5.355626 4.706169 3.850808 4.445952 6.117003 5.187799 2.475148 2.832535 4.645327 1.410261 4.701684 2.447920 0.000000 4.476130 1.809647 8.590466 8.062733 6.499525 2.322609 1.351767 3.867249 4.827242 2.441506 4.798855 4.247149 4.827604 5.705447 1.412490 4.495717 2.656257 6.183223 5.082995 0.000000 6.469678 6.614736 6.271787 4.289122 3.764730 6.337755 6.405546 5.263301 4.380956 5.263084 6.732162 5.373910 2.854607 2.449515 5.313297 2.434989 5.801025 1.408910 1.412155 5.896427 0.000000 7.721036 8.318533 1.899874 1.250365 1.381623 8.286782 8.470917 4.983954 4.324231 6.054945 5.968349 4.228550 3.779823 2.531803 6.308274 4.964037 7.207836 3.028124 5.244727 7.555966 4.434867 0.000000 2.602735 6.724490 6.013027 6.209968 3.908638 4.250333 5.187520 2.195034 1.103098 2.812489 2.749715 3.504403 2.149521 3.421641 4.088573 2.650929 3.005628 4.584218 4.037902 5.065248 4.823239 5.276818 0.000000 4.180302 7.261116 4.331084 4.998775 2.642342 5.567786 6.275011 2.169867 1.109810 3.496532 2.683366 2.765337 2.207777 2.815306 4.546433 3.427639 4.257134 4.210786 4.642587 5.806085 4.947530 3.897642 1.754270 0.000000 2.584885 6.758100 6.876679 7.791649 5.462651 4.220112 5.174227 2.231461 2.820925 2.840922 1.100669 3.493269 4.272420 5.390297 4.134404 4.861528 2.988866 6.685653 6.260515 5.085812 7.046553 6.695021 2.556502 3.027205 0.000000 3.892177 6.040674 6.671145 7.716937 5.587570 4.537196 5.075310 2.206920 3.534341 2.783702 1.104835 2.753400 4.824077 5.698032 3.602087 5.555160 3.460757 6.972354 6.850405 4.646804 7.462647 6.645499 3.771884 3.708795 1.788433 0.000000 4.212712 7.233907 5.401330 6.762736 4.554519 5.539708 6.238449 2.189593 2.789084 3.496502 1.105612 2.696048 4.228935 4.935110 4.540202 5.255058 4.246954 6.332428 6.581082 5.781058 7.032004 5.579917 3.098997 2.447494 1.784906 1.785755 0.000000 5.387465 5.001587 4.468322 4.421112 2.845738 5.232345 5.209494 2.226470 2.822971 2.874034 3.498106 1.103833 2.828609 2.864080 2.814576 3.789868 4.272312 3.820146 4.558004 4.155629 4.558086 3.682549 3.849544 3.146267 4.396458 3.797093 3.713048 0.000000 5.474902 6.391632 3.784135 4.828874 2.988480 5.987081 6.245049 2.182802 2.798493 3.503938 2.688633 1.105200 3.512360 3.609098 3.937456 4.754355 4.804998 4.870443 5.771247 5.347356 5.808509 3.758492 3.767753 2.541685 3.708127 3.042598 2.407723 1.783509 0.000000 5.306547 4.952269 5.355705 5.977762 4.319879 5.116443 5.099616 2.209643 3.542096 2.808491 2.761541 1.105246 4.170077 4.520899 2.770798 5.055864 4.173903 5.588708 6.028242 4.078245 6.247948 5.106726 4.369004 3.771646 3.798503 2.549838 3.056932 1.796570 1.770583 0.000000 5.035843 2.889270 6.647945 6.330998 4.879368 3.871424 3.414036 2.797344 3.905753 2.184999 3.945385 2.430491 3.928984 4.433511 1.089695 4.216600 3.386012 5.084964 4.895432 2.165695 5.281277 5.771049 4.579627 4.640441 4.654077 3.837987 4.650356 2.191516 3.507588 2.228543 0.000000 3.134754 5.691342 7.227612 6.454174 4.618490 3.489105 4.163299 3.446330 2.699884 3.022598 4.576560 4.506800 2.168252 3.431152 3.745115 1.095999 2.856722 3.909717 2.167746 4.214307 3.425490 5.914691 2.420527 3.703522 4.451692 5.333397 5.211381 4.330284 5.159946 5.282621 4.381669 0.000000 7.684412 7.628952 4.609653 2.205015 2.709409 7.788140 7.823437 5.632482 4.784772 6.115304 7.009964 5.240895 3.462190 2.174923 6.144200 3.905550 7.014266 1.091513 3.440049 7.038836 2.178122 2.715529 5.535624 4.922790 7.553310 7.726630 7.007803 4.351162 5.325222 6.137770 5.769141 5.001086 0.000000 5.527409 6.133225 8.031530 6.381859 5.356412 5.152254 5.315885 5.480591 4.708587 4.972783 6.844268 6.076741 3.460655 3.927114 5.098674 2.176308 4.966061 3.442366 1.094657 5.252206 2.183515 6.322806 4.722747 5.573049 6.879563 7.535005 7.407501 5.474253 6.741276 6.841986 5.475900 2.494657 4.349440 0.000000 7.438373 7.104654 6.986266 4.701919 4.645233 7.134940 7.090305 6.321605 5.476090 6.236023 7.808963 6.358495 3.949790 3.437767 6.151782 3.432244 6.728954 2.166227 2.181006 6.594680 1.095221 5.098127 5.896237 6.026283 8.126430 8.510856 8.115654 5.472922 6.798531 7.184098 6.079383 4.335578 2.500517 2.523370 0.000000 5.895077 7.575382 2.616274 3.221487 1.021537 6.805196 7.218301 3.228130 2.497449 4.518129 4.040562 2.856342 2.571307 2.085618 5.126669 3.977854 5.589990 3.368722 4.782380 6.460022 4.532486 2.046793 3.444024 1.890186 4.693958 4.840033 3.638275 2.758911 2.328542 3.886238 4.829269 4.677961 3.715255 5.857169 5.493019 0.000000 9.700338 10.144390 1.379381 2.673346 3.627747 10.371621 10.526392 6.747503 6.311375 7.988111 7.394743 5.738329 6.080881 4.929587 8.201601 7.341827 9.233236 5.374025 7.656404 9.513539 6.779545 2.414690 7.259934 5.630985 8.215928 7.928040 6.743181 5.397145 4.957937 6.373804 7.517811 8.245369 4.831657 8.730016 7.322943 3.822626 0.000000 0.3027227 0.1283092 0.1201753 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 75195 LenC2= 13009 LenP2D= 40385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2136.44875620283 -2136.25883291814 0.189923284687 -2136.69760424846 -0.438771330324 -2136.67946510090 0.018139147558 -2136.82124492966 -0.141779828755 -2136.86022950864 -0.038984578984 -2136.86148216437 -0.001252655727 -2136.86247178718 -0.000989622813 -2136.86250383508 -0.000032047901 -2136.86250651113 -0.000002676048 -2136.86264888122 -0.000142370089 -2136.86264951198 -0.000000630755 -2136.86264912281 0.000000389162 -2136.86264986372 -0.000000740907 -2136.86264989719 -0.000000033466 -2136.86264989863 -0.000000001446 -2136.86264989901 -0.000000000377 -2136.86264989902 -0.000000000014 -2136.86264989899 0.000000000028 -2136.86264990 19 2.130502677519e+03 -9.477946789374e+03 2.990095846445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15894080e+00 -1.26265681e+00 1.54380067e-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 33 34 35 36 37 17 17 16 8 7 7 7 6 6 6 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 -0.006557786 -0.017144533 -0.042734628 -0.007067314 0.025979684 0.034946086 0.000086771 -0.032880084 -0.005019734 0.031288960 0.067876872 0.027602808 -0.008996944 0.007722110 -0.005119711 0.003429079 -0.035548393 -0.056377917 -0.008079323 0.039000017 0.056713395 0.000668390 -0.004447988 0.003487385 0.004277735 -0.003459931 -0.013432151 0.004376793 -0.005889936 -0.003415289 -0.000838735 -0.014032088 -0.003022037 0.001261401 0.004097720 0.005148796 0.003304987 -0.002715110 -0.003124270 0.007786631 -0.012324333 0.003150785 0.000898121 0.004256039 0.007979432 -0.005506976 0.001491572 -0.002297295 -0.003452190 0.023511607 0.039315742 0.014147326 0.006315235 0.006543437 -0.008407836 0.009769729 -0.003389637 0.004294770 -0.025063973 -0.036444261 0.001691064 0.008057655 0.001882795 -0.033259271 -0.049706786 -0.025544235 0.000199530 -0.000118824 0.005141005 -0.003107291 -0.003050236 0.000931456 -0.000729243 0.001230910 -0.003783879 -0.004365803 -0.001173183 0.001929272 0.005105973 -0.001189325 0.004291158 0.002291151 0.003199593 0.001431939 0.003191316 -0.003781485 -0.003360308 -0.004182948 -0.002064491 0.003234981 -0.001631395 -0.001048056 -0.001788072 -0.001313301 -0.000810235 -0.002169603 -0.003173289 -0.001973814 -0.001663585 -0.002494015 0.003058357 -0.001116471 0.001345559 0.002872430 0.000638541 0.006869518 0.005573567 0.005101727 0.006648583 0.004409705 0.004332342 0.067876872 0.016772969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2136.89112732595 -2136.89116247091 -0.000035144969 -2136.89116083112 0.000001639793 -2136.89116287114 -0.000002040021 -2136.89116289190 -0.000000020757 -2136.89116290283 -0.000000010927 -2136.89116290321 -0.000000000386 -2136.89116290340 -0.000000000185 -2136.89116290331 0.000000000083 -2136.89116290 9 2.129242704560e+03 -9.383408881630e+03 2.943505747251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734776 -100.730093 -88.111321 -18.780068 -14.073649 -14.072489 -14.072269 -10.051936 -10.030008 -10.025488 -9.988586 -9.975976 -9.970189 -9.969565 -9.938991 -9.936738 -9.921130 -9.919821 -9.918424 -9.916958 -9.916557 -9.913453 -9.213813 -9.208943 -7.713964 -7.039709 -7.035094 -7.026117 -7.025100 -7.021058 -7.020145 -5.737014 -5.731999 -5.723229 -0.993567 -0.982294 -0.898054 -0.848551 -0.824221 -0.798644 -0.788235 -0.754472 -0.744060 -0.723238 -0.710132 -0.685219 -0.658200 -0.642857 -0.637419 -0.608628 -0.604227 -0.569098 -0.542171 -0.537790 -0.513336 -0.506687 -0.482759 -0.454475 -0.446711 -0.441339 -0.440841 -0.431085 -0.425960 -0.416648 -0.412437 -0.409693 -0.400861 -0.393221 -0.391687 -0.378621 -0.370779 -0.361135 -0.357004 -0.353107 -0.351210 -0.348611 -0.339792 -0.329004 -0.326950 -0.318882 -0.306321 -0.303303 -0.295824 -0.294980 -0.291769 -0.283124 -0.261491 -0.245292 -0.242847 -0.238257 -0.226090 -0.214605 -0.120985 -0.096877 -0.069268 -0.055800 -0.055467 -0.042500 -0.036459 -0.020090 0.001413 0.023790 0.033239 0.064464 0.073194 0.080466 0.091249 0.093383 0.102248 0.110960 0.118643 0.119540 0.124371 0.125665 0.134212 0.138370 0.149373 0.153431 0.155968 0.159833 0.170397 0.174606 0.179718 0.191749 0.194216 0.199502 0.209057 0.219328 0.228362 0.233393 0.234060 0.244000 0.244522 0.254988 0.257714 0.268286 0.274515 0.282419 0.290858 0.300495 0.309620 0.314157 0.317114 0.331675 0.336735 0.339742 0.341706 0.358647 0.360375 0.362860 0.364150 0.376126 0.377428 0.378332 0.385137 0.390978 0.403313 0.406896 0.410922 0.418472 0.428950 0.429550 0.434661 0.451579 0.458189 0.460807 0.470670 0.477921 0.482450 0.506702 0.511133 0.524507 0.532326 0.534691 0.538642 0.547255 0.551903 0.559160 0.567799 0.580684 0.600794 0.605132 0.609734 0.621122 0.628271 0.634395 0.644679 0.657171 0.663844 0.666224 0.679504 0.685290 0.696561 0.707035 0.723755 0.730727 0.731498 0.747332 0.756932 0.766616 0.786694 0.807514 0.822310 0.837529 0.857811 0.877601 0.880769 0.898198 0.923663 0.939325 0.947032 0.952420 0.966512 0.992401 1.001708 1.010125 1.042657 1.045585 1.057761 1.067999 1.103029 1.131714 1.135726 1.146175 1.160938 1.167746 1.190134 1.213259 1.227892 1.251384 1.284803 1.295943 1.329543 1.374829 1.404957 1.419875 1.464814 1.477537 1.506193 1.653012 5.073342 5.103159 5.143682 5.851135 5.873991 5.877404 5.882342 5.890312 5.937441 7.308667 8.776580 8.881358 22.278563 22.337494 22.377572 22.480401 22.544970 22.565561 22.571234 22.591817 22.615686 22.638706 22.660487 22.671215 22.687295 22.705858 22.775563 31.431050 31.472282 31.493118 41.501063 191.544518 217.675246 217.795418 137.016717 137.016836 121.096006 29.117024 22.046207 22.046507 22.044356 15.958212 15.954671 15.954419 15.955166 15.955945 15.952756 15.960335 15.954930 15.956280 15.954181 15.955391 15.955482 15.955467 15.953903 15.955975 21.398138 21.398297 18.390262 20.478914 20.478677 20.497063 20.497926 20.497674 20.498514 17.450528 17.458279 17.471818 2.538982 1.950822 2.077538 2.236537 1.959023 1.957855 1.935605 1.697221 2.819278 1.968350 1.571943 1.911537 1.422105 1.521802 1.653189 1.895526 1.760538 1.514680 1.479828 1.640719 1.401207 1.517553 1.478364 1.306608 1.535646 1.630647 1.207286 1.923634 1.235112 1.393276 1.467667 1.365874 1.591848 1.905340 1.390803 1.222982 1.177306 1.331901 1.740351 1.157609 1.520861 1.424403 1.333813 1.459227 1.448067 1.492254 1.959948 1.934340 2.354459 1.598739 1.617115 2.344805 2.166273 1.874986 2.397359 1.229882 2.189419 1.548458 1.833525 1.832406 1.861809 1.431833 2.982253 1.813190 2.733563 1.952925 2.202982 2.010097 1.509184 1.332162 1.355858 1.627138 1.465708 1.350234 1.182208 1.303887 1.136453 1.400455 1.279325 1.332658 1.562575 1.595110 1.340906 1.733352 1.390916 1.906018 1.255341 1.725916 1.605102 1.325336 1.478029 1.574462 1.529668 1.371023 1.834931 1.425409 1.681577 1.474267 1.425473 1.512939 1.501298 1.435754 1.536319 1.624386 1.645741 1.606300 1.612760 1.908268 1.764803 1.788978 1.912493 1.672253 1.830599 1.902772 1.702045 1.858940 1.677808 2.213102 1.968229 1.966099 2.423238 2.045386 1.950317 1.678611 2.245141 2.260387 2.131020 2.227824 2.138268 2.238390 2.012894 2.600436 2.739713 2.299113 1.996934 2.765981 2.215567 2.961903 2.883091 2.265473 2.347029 2.399594 2.279711 2.549737 2.178395 2.365286 2.383334 2.535106 2.540578 2.285094 2.387955 2.340427 2.244595 2.569695 2.313254 2.308839 2.975127 2.459277 2.653076 2.959655 2.613836 2.472751 2.528676 2.525405 2.508362 2.518802 2.475962 2.799392 2.427377 2.529747 2.828515 2.849216 2.526393 2.906047 2.902619 2.938460 2.858991 2.973448 2.813492 3.025448 2.931041 2.960733 2.895012 2.991492 2.945822 2.925478 3.011610 3.013549 2.962785 2.807595 3.012026 2.717052 3.094215 3.098205 2.961008 2.869376 2.960496 3.097295 3.140133 3.686117 3.430771 3.588253 3.575006 3.467403 3.259408 4.903720 13.842699 13.885257 13.874521 16.516306 16.515971 16.525972 16.563008 16.575641 16.506959 29.703889 34.852238 34.913153 57.410696 57.406266 57.396431 57.411816 57.409597 57.401712 57.402818 57.399315 57.398146 57.405598 57.392856 57.388119 57.392818 57.395755 57.383619 80.089686 80.072405 80.042218 105.846646 495.104359 561.913303 562.048156 2.129242704560D+03 PT6274S 2017-10-15T03:14:18.000+02:00 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 33 34 35 36 37 Cl Cl S O N N N C C C 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74386 1.22397 0.97531 1.00902 1.09704 0.91670 1.80321 1.80022 1.78355 0.22702 0.22754 0.22885 0.93132 0.89016 0.67823 0.95855 0.91374 0.59653 0.74385 1.22398 0.97502 1.00973 1.09779 0.91274 1.80288 1.79842 1.78572 0.22712 0.22777 0.22857 0.92700 0.86678 0.70708 0.95057 0.87944 0.62156 0.74104 1.22737 0.97715 1.00928 1.07325 0.88650 1.79626 1.79469 1.80553 0.21100 0.21158 0.21021 0.67643 0.64966 0.78651 0.60206 0.55892 0.87138 1.13254 0.85915 0.97809 0.85344 1.17014 1.11716 1.08717 0.35201 0.26840 0.36911 1.15911 0.83114 0.82175 0.73824 1.01183 0.99496 1.12261 0.13995 0.19278 0.36684 1.16006 0.82991 0.91500 0.79420 1.00805 0.85162 0.96613 0.17271 0.16396 0.13032 1.16009 0.82989 0.91947 0.80064 1.06200 0.92191 0.83423 0.23995 0.24559 -0.01738 1.17442 0.81390 0.72556 0.52955 0.83194 0.85271 0.86752 0.03726 0.00399 -0.01697 1.17427 0.81407 0.71589 0.72974 0.88921 0.87878 0.89937 0.23463 0.10718 0.18465 1.17448 0.81382 0.76291 0.39208 0.86345 0.80583 0.88183 -0.16084 0.05912 -0.21209 1.17425 0.81425 0.72276 0.71689 0.92526 0.84539 0.93620 0.20475 0.13258 0.22987 1.17423 0.81422 0.72101 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0.19849 0.51703 0.23270 0.50699 0.19706 0.51496 0.24801 0.51495 0.25022 0.49446 0.18552 0.48834 0.35386 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 33 34 35 36 37 Cl Cl S O N N N C C C 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 -0.004834 0.013958 -0.088813 -0.187213 -0.379218 0.008056 0.003625 0.180122 -0.627783 0.619396 -0.702185 -0.770481 0.363136 0.250855 -0.218501 -0.369764 -0.472828 -0.356093 -0.266244 -0.289779 -0.234537 -0.106605 0.261940 0.200708 0.240075 0.229450 0.217470 0.249350 0.217091 0.232669 0.291084 0.250272 0.295947 0.237034 0.234829 0.320013 0.157797 0.00000 1.05342378e+00 -1.33365948e+00 1.41267874e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6775 -3.3898 0.3591 4.3346 -184.6184 -142.8807 -153.2714 2.9926 -2.0837 -3.5666 -24.3615 17.3761 6.9854 2.9926 -2.0837 -3.5666 119.2434 85.8613 -24.5031 11.2590 -43.6301 8.5896 5.6583 9.0161 -17.8849 -2.1333 -8572.6102 -2405.2050 -2036.3762 255.7051 29.8545 415.0731 -118.0475 -37.5980 -79.4828 -1757.9840 -1720.4021 -765.3207 -144.8774 8.6187 81.9520 0 -2136.8911629 7.899E-9 2.273E-5 -18.1122163,12.9187303,5.193486,2.2249199,-1.5492025,-2.6517161 C01 [X(C15H15Cl2N3O1S1)] 1.0534238 -1.3336595 0.1412679 @ -0.000011153 -0.000038082 -0.000042037 -0.000001823 0.000015631 0.000013330 0.000016217 0.000005789 0.000014163 -0.000034796 -0.000060136 -0.000005642 0.000011936 -0.000015481 0.000053831 0.000000656 0.000010245 0.000032800 -0.000002688 -0.000027669 -0.000054669 0.000011039 0.000016023 0.000054624 0.000015864 0.000004827 -0.000020514 0.000036737 0.000013970 -0.000034203 0.000015354 -0.000018567 0.000015070 -0.000011569 -0.000021051 -0.000021332 -0.000013816 0.000005467 -0.000000134 0.000024142 0.000002699 -0.000058397 -0.000014875 0.000011091 0.000033670 -0.000003923 -0.000007058 0.000018374 -0.000020100 0.000033549 0.000066211 -0.000005013 0.000001085 0.000023158 -0.000009324 -0.000006889 -0.000011749 0.000005047 -0.000017754 -0.000058016 -0.000000900 -0.000009584 -0.000007868 0.000010267 0.000073891 -0.000018590 0.000031722 -0.000008770 -0.000018035 -0.000026383 0.000006199 -0.000002379 -0.000003130 0.000011034 0.000004120 -0.000008126 -0.000004833 0.000001028 0.000004115 -0.000001665 0.000024926 0.000034758 -0.000010374 -0.000017637 -0.000016023 0.000008312 0.000014513 -0.000019362 0.000016554 0.000008920 -0.000012004 -0.000009452 -0.000000643 0.000010113 -0.000004803 -0.000012484 0.000003284 0.000000012 -0.000010443 0.000001051 -0.000002449 -0.000015779 -0.000002892 0.000000181 -0.000011076 -0.000009070 0.000016872 0.000035607 -0.000005334 0.000011184 0.000007283 341.1509999999998 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000183693 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15Cl2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.1509999999998 0 1 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14144.inp" -scrdir="/scratch/" chk=000183693-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 000183693 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 35 35 32 16 14 14 14 12 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 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 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 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| 0.000343 0.000077 0.089400 0.027914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.7691964817 274 624 274 92 92 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 37 37 37 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 0 0 0 0 0 341.1509999999998 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.281311 0.000000 8.438042 9.404109 0.000000 8.602261 8.632314 2.778264 0.000000 6.347995 7.470945 2.698158 2.366234 0.000000 2.636972 3.974975 9.266701 8.950678 7.010542 0.000000 3.964506 2.689864 9.530202 9.013253 7.305737 1.381016 0.000000 3.359827 5.349427 5.533306 5.951619 3.760667 3.926651 4.439218 0.000000 3.414196 6.337983 5.087697 5.281617 2.961032 4.543841 5.235807 1.585944 0.000000 2.869972 4.100377 6.864303 6.844815 4.823600 2.488977 2.894183 1.545466 2.574423 0.000000 3.354851 6.329638 6.086382 7.069305 4.819785 4.464836 5.173207 1.561196 2.560383 2.540481 0.000000 4.892361 5.308732 4.644244 5.157358 3.300444 5.029257 5.182945 1.551766 2.562920 2.552186 2.503148 0.000000 4.261666 6.119915 5.068510 4.449899 2.456402 4.853663 5.318533 2.643136 1.527795 3.133102 3.969693 3.150523 0.000000 5.680923 6.710895 4.113932 3.043112 1.430061 6.124357 6.399550 3.577009 2.613400 4.245584 4.899883 3.486816 1.432896 0.000000 4.106055 2.781051 7.231352 6.925058 5.244187 2.783946 2.455751 2.574323 3.655278 1.412846 3.652771 2.837834 3.796134 4.621345 0.000000 4.038088 5.783584 6.414962 5.413045 3.738511 4.286348 4.739013 3.441966 2.532372 3.303484 4.769304 4.177701 1.417897 2.438138 3.839804 0.000000 1.830967 4.465570 8.070641 7.980703 5.899167 1.351345 2.365300 2.666279 3.277024 1.435701 3.204098 3.938402 3.834044 5.150198 2.365501 3.572434 0.000000 6.637807 6.938179 4.879609 2.940659 2.482401 6.763510 6.874658 4.809024 3.905757 5.189133 6.224370 4.649828 2.479149 1.420194 5.313109 2.814099 5.995455 0.000000 5.291246 6.042522 6.938247 5.368861 4.262039 5.149433 5.355625 4.706169 3.850809 4.445952 6.117003 5.187799 2.475148 2.832536 4.645327 1.410261 4.701684 2.447920 0.000000 4.476131 1.809647 8.590466 8.062733 6.499525 2.322609 1.351766 3.867249 4.827242 2.441506 4.798855 4.247149 4.827605 5.705448 1.412490 4.495717 2.656257 6.183223 5.082995 0.000000 6.469678 6.614736 6.271788 4.289122 3.764729 6.337755 6.405546 5.263301 4.380956 5.263084 6.732163 5.373910 2.854607 2.449516 5.313298 2.434990 5.801025 1.408909 1.412156 5.896428 0.000000 7.721037 8.318533 1.899875 1.250365 1.381623 8.286781 8.470917 4.983954 4.324231 6.054945 5.968349 4.228550 3.779822 2.531802 6.308274 4.964037 7.207836 3.028124 5.244727 7.555966 4.434867 0.000000 2.602735 6.724489 6.013027 6.209968 3.908638 4.250332 5.187519 2.195034 1.103099 2.812488 2.749715 3.504403 2.149521 3.421641 4.088573 2.650928 3.005628 4.584218 4.037902 5.065248 4.823239 5.276818 0.000000 4.180302 7.261115 4.331083 4.998775 2.642342 5.567786 6.275011 2.169867 1.109810 3.496532 2.683366 2.765338 2.207776 2.815306 4.546433 3.427639 4.257134 4.210786 4.642587 5.806085 4.947530 3.897642 1.754271 0.000000 2.584885 6.758100 6.876679 7.791649 5.462651 4.220112 5.174227 2.231461 2.820924 2.840922 1.100669 3.493270 4.272420 5.390297 4.134405 4.861528 2.988866 6.685653 6.260515 5.085812 7.046553 6.695020 2.556502 3.027204 0.000000 3.892178 6.040674 6.671145 7.716937 5.587570 4.537196 5.075310 2.206920 3.534340 2.783702 1.104835 2.753400 4.824078 5.698032 3.602086 5.555160 3.460757 6.972355 6.850405 4.646804 7.462647 6.645499 3.771885 3.708795 1.788434 0.000000 4.212713 7.233906 5.401330 6.762736 4.554520 5.539707 6.238448 2.189593 2.789083 3.496502 1.105612 2.696048 4.228935 4.935109 4.540201 5.255057 4.246954 6.332428 6.581081 5.781058 7.032003 5.579917 3.098997 2.447494 1.784906 1.785755 0.000000 5.387466 5.001587 4.468322 4.421112 2.845738 5.232345 5.209494 2.226470 2.822972 2.874035 3.498107 1.103834 2.828610 2.864080 2.814576 3.789868 4.272312 3.820146 4.558004 4.155630 4.558086 3.682549 3.849544 3.146267 4.396458 3.797094 3.713048 0.000000 5.474902 6.391632 3.784136 4.828874 2.988480 5.987080 6.245049 2.182802 2.798493 3.503939 2.688634 1.105201 3.512361 3.609098 3.937455 4.754355 4.804998 4.870444 5.771247 5.347356 5.808509 3.758493 3.767753 2.541685 3.708127 3.042598 2.407723 1.783509 0.000000 5.306548 4.952269 5.355706 5.977763 4.319880 5.116443 5.099616 2.209643 3.542097 2.808492 2.761541 1.105246 4.170078 4.520900 2.770798 5.055865 4.173903 5.588709 6.028242 4.078245 6.247949 5.106727 4.369004 3.771646 3.798504 2.549838 3.056932 1.796571 1.770583 0.000000 5.035843 2.889270 6.647946 6.330998 4.879368 3.871424 3.414036 2.797344 3.905752 2.184999 3.945384 2.430490 3.928985 4.433511 1.089694 4.216600 3.386012 5.084964 4.895433 2.165696 5.281278 5.771050 4.579627 4.640441 4.654077 3.837986 4.650355 2.191517 3.507588 2.228542 0.000000 3.134754 5.691342 7.227612 6.454174 4.618490 3.489104 4.163299 3.446330 2.699885 3.022597 4.576560 4.506800 2.168253 3.431153 3.745115 1.095999 2.856721 3.909717 2.167746 4.214307 3.425490 5.914692 2.420527 3.703522 4.451691 5.333397 5.211381 4.330284 5.159947 5.282622 4.381669 0.000000 7.684412 7.628952 4.609654 2.205014 2.709408 7.788140 7.823437 5.632482 4.784772 6.115305 7.009964 5.240895 3.462191 2.174923 6.144200 3.905551 7.014266 1.091514 3.440050 7.038836 2.178123 2.715529 5.535624 4.922790 7.553310 7.726630 7.007803 4.351161 5.325222 6.137770 5.769142 5.001086 0.000000 5.527409 6.133225 8.031530 6.381859 5.356411 5.152253 5.315885 5.480591 4.708586 4.972783 6.844268 6.076741 3.460654 3.927114 5.098673 2.176308 4.966060 3.442365 1.094657 5.252205 2.183515 6.322806 4.722747 5.573048 6.879562 7.535005 7.407500 5.474252 6.741276 6.841985 5.475900 2.494657 4.349440 0.000000 7.438373 7.104654 6.986267 4.701920 4.645233 7.134940 7.090305 6.321605 5.476091 6.236023 7.808963 6.358496 3.949791 3.437768 6.151782 3.432244 6.728954 2.166227 2.181006 6.594680 1.095221 5.098127 5.896237 6.026284 8.126430 8.510857 8.115654 5.472923 6.798532 7.184099 6.079384 4.335578 2.500518 2.523370 0.000000 5.895077 7.575382 2.616274 3.221487 1.021538 6.805196 7.218301 3.228130 2.497449 4.518129 4.040562 2.856342 2.571307 2.085618 5.126669 3.977854 5.589990 3.368723 4.782381 6.460022 4.532487 2.046793 3.444024 1.890186 4.693957 4.840033 3.638275 2.758911 2.328542 3.886238 4.829269 4.677961 3.715256 5.857169 5.493020 0.000000 9.700339 10.144390 1.379382 2.673346 3.627747 10.371621 10.526392 6.747503 6.311375 7.988112 7.394744 5.738330 6.080881 4.929587 8.201601 7.341827 9.233236 5.374026 7.656404 9.513540 6.779545 2.414690 7.259935 5.630986 8.215928 7.928041 6.743181 5.397145 4.957938 6.373805 7.517811 8.245369 4.831657 8.730016 7.322944 3.822626 0.000000 C15H15Cl2N3OS 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 0 0 0 0 0 341.1509999999998 AuxInfo=1/0/N:11,12,19,21,16,18,15,9,13,10,14,20,17,22,8,2,1,5,7,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,21.1/rA:37ClClSO1NN2N2CCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s8;s8;s9;s5s13;s10;s13;s1s6s10;s14;s16;s2s7s15;s18s19;s3s4s5;s9;s9;s11;s11;s11;s12;s12;s12;s15;s16;s18;s19;s21;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027227 0.1283091 0.1201753 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= 15225 NPrTT= 75195 LenC2= 13009 LenP2D= 40385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2136.49802187876 -2136.16806332390 0.329958554858 -2136.67807132771 -0.510008003805 -2136.74947787504 -0.071406547333 -2136.87813551552 -0.128657640475 -2136.88915610236 -0.011020586846 -2136.89048884236 -0.001332739998 -2136.89107447604 -0.000585633675 -2136.89110681337 -0.000032337331 -2136.89109942068 0.000007392686 -2136.89109535927 0.000004061410 -2136.89110072797 -0.000005368694 -2136.89110058735 0.000000140613 -2136.89110082284 -0.000000235488 -2136.89110083356 -0.000000010724 -2136.89110083399 -0.000000000424 -2136.89110083419 -0.000000000201 -2136.89110083412 0.000000000072 -2136.89110083 18 2.129243019590e+03 -9.383409412351e+03 2.943506095445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131071. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.64D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.08D+02 3.37D+00. 111 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.33D+00 1.17D-01. 111 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.73D-03 4.34D-03. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.85D-07 4.13D-05. 15 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.49D-11 6.17D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 8.48D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.910 15.158 230.030 38.118 4.408 183.068 450.740 21.125 485.387 103.174 -9.822 338.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4328.100S 2017-10-15T03:32:32.000+02:00 -100.73477 -100.73009 -88.11132 -18.78006 -14.07364 -14.07248 -14.07226 -10.05193 -10.03000 -10.02548 -9.98857 -9.97597 -9.97018 -9.96956 -9.93898 -9.93674 -9.92112 -9.91982 -9.91843 -9.91696 -9.91655 -9.91346 -9.21381 -9.20894 -7.71396 -7.03970 -7.03509 -7.02611 -7.02509 -7.02105 -7.02014 -5.73701 -5.73200 -5.72323 -0.99357 -0.98229 -0.89805 -0.84855 -0.82421 -0.79864 -0.78823 -0.75447 -0.74406 -0.72324 -0.71013 -0.68522 -0.65820 -0.64286 -0.63742 -0.60862 -0.60423 -0.56910 -0.54217 -0.53779 -0.51333 -0.50668 -0.48275 -0.45447 -0.44671 -0.44134 -0.44084 -0.43108 -0.42596 -0.41665 -0.41244 -0.40969 -0.40086 -0.39322 -0.39169 -0.37862 -0.37078 -0.36114 -0.35701 -0.35311 -0.35121 -0.34861 -0.33979 -0.32900 -0.32695 -0.31888 -0.30632 -0.30330 -0.29582 -0.29498 -0.29177 -0.28312 -0.26149 -0.24529 -0.24285 -0.23825 -0.22609 -0.21461 -0.12098 -0.09687 -0.06927 -0.05580 -0.05547 -0.04250 -0.03645 -0.02009 0.00141 0.02380 0.03324 0.06447 0.07319 0.08047 0.09126 0.09337 0.10227 0.11096 0.11865 0.11954 0.12437 0.12567 0.13421 0.13837 0.14938 0.15343 0.15596 0.15984 0.17043 0.17462 0.17973 0.19174 0.19423 0.19952 0.20905 0.21936 0.22836 0.23340 0.23408 0.24400 0.24455 0.25500 0.25775 0.26829 0.27454 0.28245 0.29087 0.30053 0.30964 0.31417 0.31710 0.33168 0.33675 0.33974 0.34168 0.35864 0.36038 0.36288 0.36412 0.37614 0.37742 0.37835 0.38515 0.39096 0.40333 0.40689 0.41090 0.41848 0.42895 0.42957 0.43468 0.45160 0.45820 0.46080 0.47067 0.47793 0.48246 0.50670 0.51115 0.52452 0.53234 0.53471 0.53867 0.54726 0.55189 0.55916 0.56778 0.58069 0.60081 0.60513 0.60974 0.62120 0.62829 0.63441 0.64469 0.65719 0.66386 0.66620 0.67952 0.68532 0.69657 0.70703 0.72379 0.73072 0.73147 0.74733 0.75694 0.76661 0.78671 0.80752 0.82235 0.83754 0.85781 0.87760 0.88076 0.89821 0.92366 0.93933 0.94705 0.95244 0.96652 0.99240 1.00172 1.01014 1.04268 1.04555 1.05778 1.06801 1.10302 1.13169 1.13571 1.14617 1.16095 1.16773 1.19013 1.21327 1.22791 1.25139 1.28481 1.29597 1.32956 1.37481 1.40496 1.41986 1.46484 1.47754 1.50621 1.65298 5.07336 5.10316 5.14366 5.85117 5.87400 5.87742 5.88234 5.89031 5.93740 7.30867 8.77658 8.88136 22.27857 22.33750 22.37758 22.48041 22.54497 22.56556 22.57124 22.59182 22.61568 22.63871 22.66049 22.67122 22.68730 22.70586 22.77557 31.43106 31.47229 31.49312 41.50107 191.54452 217.67525 217.79542 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 33 34 35 36 37 Cl Cl S O N N N C C C 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 -0.004835 0.013895 -0.088793 -0.187259 -0.379280 0.008102 0.003635 0.180198 -0.628143 0.619600 -0.702156 -0.770714 0.363363 0.250930 -0.218499 -0.369761 -0.472918 -0.356144 -0.266329 -0.289715 -0.234546 -0.106523 0.261979 0.200792 0.240077 0.229454 0.217458 0.249383 0.217119 0.232712 0.291056 0.250250 0.295909 0.237068 0.234806 0.320030 0.157799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S O N N N C C C C C C C C C C C C C C C -0.004835 0.013895 0.069006 -0.187259 -0.059250 0.008102 0.003635 0.180198 -0.165372 0.619600 -0.015167 -0.071500 0.363363 0.250930 0.072557 -0.119511 -0.472918 -0.060235 -0.029261 -0.289715 0.000261 -0.106523 0.00000 -1.20636447e+00 -9.54404163e-01 -7.36785481e-01 2.54910035e+02 1.51575765e+01 2.30030469e+02 3.81181264e+01 4.40766831e+00 1.83067745e+02 -7.4340 -3.5339 -3.0732 -0.0011 -0.0005 0.0019 12.5645 25.9265 37.0129 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3171 25.9137 36.9730 41.0364 65.6336 79.4279 84.3691 99.2858 153.8427 163.4141 173.0753 195.5765 205.6759 217.5997 228.4262 233.2774 258.3389 283.3055 309.5916 316.0304 347.5660 350.7209 357.5794 371.6838 398.4044 409.6749 434.1190 447.4924 453.9868 482.9649 514.1070 531.0552 540.2238 560.9951 596.6597 610.1547 624.1870 626.7681 647.9876 718.2408 745.9416 751.5149 770.0831 792.3806 820.6613 846.1438 854.7266 866.4518 885.4090 894.8323 906.5214 934.9111 956.7021 963.3315 996.4241 997.3846 1006.2559 1030.0081 1051.8642 1075.2747 1106.1391 1118.9264 1137.8910 1145.6547 1166.7512 1179.8788 1181.1130 1196.7256 1247.9977 1264.5146 1280.7673 1306.0754 1313.2525 1326.4283 1375.3222 1380.7139 1401.1001 1439.3562 1443.8864 1457.0570 1469.2087 1475.6320 1489.5795 1497.3944 1501.8529 1518.2678 1529.4802 1594.6505 1615.0916 1677.8091 2494.2133 2970.6048 2981.1995 2989.7884 3064.5126 3069.7174 3079.0900 3087.1021 3117.2302 3130.9664 3144.0358 3165.9188 3191.1348 3208.0435 3534.9146 9.1630 10.7880 6.8809 11.0383 9.2099 6.8082 8.9440 4.6682 4.5263 5.3295 5.0155 1.7312 1.4580 1.8737 2.4583 4.1011 6.2819 3.9169 4.6612 22.8483 5.3714 3.3520 4.5695 1.1833 4.7994 3.4319 3.4546 3.2865 4.5156 4.0604 3.4631 3.5997 5.1705 5.1763 6.4659 3.7639 1.7854 4.8598 6.8542 3.9086 4.8887 4.4569 1.3983 3.8392 2.6338 4.8602 3.1877 1.6704 1.6164 1.7818 1.5093 1.4999 1.8526 1.3794 3.7831 1.5926 1.3785 5.1904 2.2252 2.4771 3.1039 2.6758 3.1525 2.2510 2.2783 1.3944 1.8295 1.8855 2.8765 2.3989 2.1307 1.5435 1.5552 2.8442 5.3209 1.1986 1.2028 2.3675 8.6033 1.7966 1.1001 1.0595 1.1452 1.1733 1.2010 1.5588 5.2154 5.2242 5.7838 7.2622 1.0383 1.0692 1.0365 1.0377 1.0910 1.0989 1.0990 1.1004 1.0979 1.0871 1.0904 1.0981 1.0954 1.0920 1.0757 0.0008 0.0043 0.0055 0.0110 0.0234 0.0253 0.0375 0.0271 0.0631 0.0839 0.0885 0.0390 0.0363 0.0523 0.0756 0.1315 0.2470 0.1852 0.2632 1.3445 0.3823 0.2429 0.3442 0.0963 0.4488 0.3394 0.3836 0.3878 0.5483 0.5580 0.5393 0.5981 0.8891 0.9598 1.3562 0.8256 0.4098 1.1248 1.6957 1.1880 1.6027 1.4831 0.4886 1.4202 1.0451 2.0502 1.3721 0.7389 0.7466 0.8406 0.7308 0.7724 0.9991 0.7542 2.2130 0.9334 0.8224 3.2444 1.4506 1.6875 2.2376 1.9738 2.4049 1.7407 1.8273 1.1437 1.5037 1.5910 2.6396 2.2600 2.0593 1.5513 1.5803 2.9483 5.9299 1.3463 1.3912 2.8899 10.5677 2.2472 1.3991 1.3593 1.4972 1.5500 1.5960 2.1170 7.1884 7.8272 8.8891 12.0449 3.8058 5.5589 5.4273 5.4650 6.0366 6.1008 6.1388 6.1788 6.2855 6.2787 6.3507 6.4846 6.5721 6.6217 7.9195 0.8416 0.4751 4.5753 0.4252 1.0315 0.8879 1.1758 0.7826 0.9787 0.7952 1.5078 4.0049 26.6049 31.5109 2.3765 9.3833 8.5991 0.8171 0.9574 0.1085 0.8650 0.1510 0.7203 0.0935 2.0553 0.7814 2.8389 2.8384 7.1749 22.3681 4.0433 14.1179 33.3250 34.8090 5.8271 4.3784 47.7733 8.5417 4.8171 26.5217 21.3474 18.7913 83.3770 9.9175 3.0632 60.7435 5.6602 23.6154 0.7035 3.2359 9.8590 5.2476 4.0823 3.6674 6.9860 0.6165 4.4725 14.9448 6.4521 34.2021 150.2628 91.3075 46.0927 53.1319 7.4850 3.8076 7.1634 7.7197 21.5991 66.4127 71.7172 74.8597 6.6048 47.7323 44.8635 19.8341 19.3871 152.2447 8.0992 39.1567 9.8981 0.8978 43.6965 23.1011 36.3923 260.8472 64.3943 74.0848 3.5464 234.4312 1.9763 40.5256 11.7214 34.7319 5.5423 13.9630 48.5664 19.9926 7.9653 3.8105 13.5758 16.5226 4.7619 0.2358 41.8943 17 17 16 8 7 7 7 6 6 6 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 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