Gaussian 09 GINC-KIMIK2026 CBGUSER 000298933 EM64L-G09RevD.01 20-Apr-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 323.6487999999998 0 1 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20493.inp" -scrdir="/scratch/" chk=000298933.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 000298933 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 35 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 12 13 14 14 16 16 17 18 20 21 13 19 20 15 10 10 11 11 15 19 25 19 21 16 20 13 14 15 17 18 22 17 18 23 24 21 26 1.7132 1.7853 1.7342 1.1976 1.2169 1.2168 1.2172 1.2217 1.4415 1.3857 1.0288 1.3434 1.3876 1.4934 1.4366 1.4019 1.4005 1.5054 1.3963 1.3981 1.0953 1.4006 1.4008 1.099 1.0981 1.3834 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 15 15 19 19 4 4 5 6 6 7 13 13 14 1 1 12 12 12 18 3 3 8 10 10 17 13 13 16 14 14 16 2 2 8 2 2 11 9 9 20 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 19 25 25 21 5 16 16 7 20 20 14 15 15 12 17 17 18 22 22 8 12 12 17 18 18 16 23 23 16 24 24 8 9 9 11 21 21 20 26 26 88.7168 124.8789 118.2818 116.7801 111.4054 125.8573 117.0411 117.1013 125.8851 118.4339 115.681 119.7754 121.55 118.6033 119.4791 119.2952 121.2256 119.9859 120.0499 119.9609 123.7581 124.9139 111.3169 118.939 119.2225 121.8384 117.9981 121.3884 120.6134 119.1748 120.82 120.0044 118.9497 113.4739 127.5717 118.6735 111.4785 129.8479 114.924 118.9958 126.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 19 25 25 15 15 25 25 21 21 19 19 4 4 5 5 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 12 12 22 22 10 10 18 18 10 10 17 17 2 2 11 11 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 19 19 20 20 15 15 15 15 19 19 19 19 19 19 21 21 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 8 9 11 21 3 12 3 12 2 9 2 9 2 8 20 26 17 18 17 18 2 21 2 21 1 17 1 17 18 22 18 22 3 8 3 8 16 23 16 23 16 24 16 24 13 23 13 23 14 24 14 24 9 26 9 26 179.1802 -0.0942 -179.6025 0.2833 -4.1554 174.6888 172.9488 -8.2071 172.0398 -8.7999 -5.1037 174.0566 -0.121 -179.3199 0.3513 -179.8718 179.8232 -0.0362 -0.344 179.7966 179.9319 0.0703 -0.0385 -179.9001 -179.9171 -0.0088 -3.0322 176.8762 -0.3369 179.0008 -177.3134 2.0242 -113.5589 67.613 63.3615 -115.4665 -179.7205 0.415 0.3711 -179.4935 0.307 179.9809 -179.0312 0.6426 179.742 -0.3924 -0.4024 179.4632 179.9227 0.2461 0.0675 -179.6091 -0.4238 179.8177 179.4457 -0.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 53755 LenC2= 8085 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00454 0.00785 0.01208 0.01410 0.01549 0.01613 0.01628 0.01718 0.01816 0.02030 0.02066 0.02088 0.02098 0.02108 0.02110 0.02121 0.02162 0.02829 0.03512 0.04096 0.08313 0.09589 0.15295 0.15615 0.15947 0.16001 0.16046 0.19814 0.21732 0.21844 0.22897 0.23485 0.23951 0.24474 0.24719 0.24839 0.24970 0.25001 0.25014 0.25085 0.25186 0.25745 0.26012 0.28348 0.29859 0.31309 0.32511 0.33472 0.33889 0.34207 0.34305 0.35032 0.37643 0.38946 0.39718 0.41935 0.42925 0.44195 0.45556 0.45697 0.45726 0.46719 0.47342 0.48371 0.53774 0.64022 0.75996 0.94952 0.96719 0.96843 1.04554 RFO step: Lambda=-9.91990603D-08. 1 2 3 0.00138234 0.00000141 0.00000000 0.00000043 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 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 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 3.48020 3.52164 3.41324 2.37218 2.43396 2.43574 2.44631 2.45169 2.67135 2.62225 1.94268 2.51180 2.61706 2.81679 2.71930 2.68766 2.69557 2.88482 2.65544 2.65082 2.06782 2.65904 2.66316 2.06472 2.06427 2.62907 2.05999 1.48394 2.20570 2.04010 2.03650 1.94654 2.17817 2.05020 2.05481 2.18358 2.04911 2.05049 2.03161 2.27629 1.97514 2.15323 1.98938 2.14042 2.14106 2.03139 2.11068 2.14556 2.09824 2.03892 2.06676 2.08731 2.12911 2.06270 2.12767 2.09282 2.06142 2.12764 2.09413 2.04719 2.01293 2.22305 2.11165 1.95869 2.21284 2.02266 2.09600 2.16451 3.13411 -0.00264 -3.13325 0.00441 -0.02230 3.08656 3.07219 -0.10214 3.01361 -0.13349 -0.08096 3.05512 0.00013 -3.13605 0.00356 3.14033 3.13951 0.00232 -0.00300 -3.14019 -3.14025 0.00590 0.00079 -3.13625 -3.11644 0.00495 0.00529 3.12668 -0.00946 3.12056 -3.13461 -0.00459 -2.88467 0.28872 0.23757 -2.87222 3.12716 -0.01286 0.00404 -3.13599 0.00472 -3.13742 -3.12478 0.01626 3.13686 -0.00627 -0.00924 3.13082 -3.14116 0.00097 0.00500 -3.13606 -0.00566 3.14097 3.13172 -0.00484 -0.00011 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00007 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00009 0.00006 0.00010 0.00043 0.00056 0.00070 0.00083 0.00015 0.00007 -0.00012 -0.00019 -0.00025 -0.00018 0.00034 0.00004 -0.00006 -0.00009 0.00008 0.00004 0.00002 -0.00003 -0.00005 -0.00010 -0.00007 0.00001 0.00007 0.00016 0.00004 0.00014 -0.00007 0.00003 -0.00081 -0.00093 -0.00067 -0.00079 0.00002 0.00003 -0.00006 -0.00005 -0.00006 -0.00005 -0.00016 -0.00015 0.00001 0.00000 0.00004 0.00003 0.00004 0.00004 0.00001 0.00000 -0.00027 0.00004 -0.00022 0.00008 -0.00043 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00003 0.00001 0.00004 0.00003 -0.00004 0.00000 0.00001 0.00007 -0.00012 0.00007 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00009 -0.00009 -0.00001 -0.00019 0.00003 0.00016 0.00005 -0.00004 -0.00001 0.00009 -0.00014 0.00005 0.00007 0.00010 -0.00017 0.00000 0.00010 -0.00011 -0.00001 0.00018 -0.00017 0.00003 0.00010 -0.00013 0.00018 -0.00009 -0.00009 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00007 -0.00004 0.00011 0.00002 -0.00004 0.00002 -0.00031 -0.00004 0.00011 0.00019 0.00014 0.00033 0.00020 0.00038 0.00154 0.00122 0.00148 0.00117 -0.00013 0.00018 0.00029 -0.00011 -0.00018 -0.00022 -0.00022 -0.00026 -0.00007 -0.00017 0.00016 0.00007 -0.00061 -0.00036 -0.00102 -0.00077 0.00022 0.00012 0.00056 0.00046 0.00030 0.00012 -0.00010 -0.00027 0.00040 0.00030 0.00017 0.00007 0.00010 -0.00001 0.00021 0.00010 0.00014 0.00024 0.00018 0.00028 -0.00027 -0.00017 -0.00031 -0.00021 -0.00032 0.00009 -0.00023 0.00018 -0.00036 -0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00005 0.00002 0.00005 -0.00004 0.00001 0.00001 0.00007 -0.00010 0.00014 0.00003 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00004 0.00007 -0.00009 -0.00001 -0.00016 0.00004 0.00012 0.00003 -0.00003 0.00000 0.00006 -0.00014 0.00007 0.00014 0.00003 -0.00017 0.00003 0.00009 -0.00012 -0.00007 0.00018 -0.00010 0.00004 0.00009 -0.00013 0.00018 -0.00009 -0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00008 -0.00002 0.00010 0.00000 -0.00004 0.00004 -0.00029 0.00005 0.00016 0.00029 0.00058 0.00089 0.00089 0.00121 0.00168 0.00130 0.00136 0.00097 -0.00038 0.00000 0.00063 -0.00007 -0.00024 -0.00031 -0.00014 -0.00021 -0.00005 -0.00019 0.00011 -0.00003 -0.00068 -0.00035 -0.00095 -0.00061 0.00027 0.00026 0.00049 0.00049 -0.00051 -0.00081 -0.00077 -0.00107 0.00042 0.00033 0.00012 0.00003 0.00004 -0.00005 0.00005 -0.00005 0.00015 0.00024 0.00022 0.00031 -0.00022 -0.00013 -0.00030 -0.00020 -0.00059 0.00013 -0.00046 0.00027 3.47984 3.52158 3.41322 2.37213 2.43395 2.43573 2.44633 2.45174 2.67135 2.62231 1.94270 2.51185 2.61702 2.81680 2.71931 2.68773 2.69547 2.88496 2.65547 2.65086 2.06780 2.65907 2.66317 2.06473 2.06426 2.62911 2.05999 1.48396 2.20573 2.04017 2.03640 1.94654 2.17801 2.05024 2.05493 2.18361 2.04908 2.05049 2.03168 2.27615 1.97521 2.15337 1.98941 2.14025 2.14109 2.03148 2.11056 2.14549 2.09842 2.03881 2.06680 2.08740 2.12898 2.06288 2.12758 2.09272 2.06144 2.12763 2.09412 2.04716 2.01293 2.22308 2.11156 1.95867 2.21294 2.02266 2.09596 2.16455 3.13382 -0.00259 -3.13308 0.00470 -0.02172 3.08744 3.07308 -0.10094 3.01529 -0.13219 -0.07960 3.05610 -0.00026 -3.13605 0.00419 3.14027 3.13927 0.00200 -0.00314 -3.14040 -3.14030 0.00570 0.00090 -3.13628 -3.11712 0.00460 0.00434 3.12606 -0.00919 3.12082 -3.13412 -0.00410 -2.88518 0.28791 0.23680 -2.87329 3.12758 -0.01253 0.00415 -3.13596 0.00476 -3.13747 -3.12474 0.01621 3.13701 -0.00603 -0.00902 3.13113 -3.14138 0.00084 0.00470 -3.13626 -0.00625 3.14110 3.13126 -0.00457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.005883 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880624e-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 1 2 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 12 13 14 14 16 16 17 18 20 21 13 19 20 15 10 10 11 11 15 19 25 19 21 16 20 13 14 15 17 18 22 17 18 23 24 21 26 1.8416 1.8636 1.8062 1.2553 1.288 1.2889 1.2945 1.2974 1.4136 1.3876 1.028 1.3292 1.3849 1.4906 1.439 1.4222 1.4264 1.5266 1.4052 1.4028 1.0942 1.4071 1.4093 1.0926 1.0924 1.3912 1.0901 -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 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 19 15 15 19 19 4 4 5 6 6 7 13 13 14 1 1 12 12 12 18 3 3 8 10 10 17 13 13 16 14 14 16 2 2 8 2 2 11 9 9 20 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 19 25 25 21 5 16 16 7 20 20 14 15 15 12 17 17 18 22 22 8 12 12 17 18 18 16 23 23 16 24 24 8 9 9 11 21 21 20 26 26 85.0233 126.377 116.8892 116.6827 111.5286 124.8 117.4678 117.7322 125.1101 117.4053 117.4846 116.4027 130.4217 113.1672 123.3707 113.983 122.6372 122.6734 116.3901 120.9331 122.9314 120.2205 116.8214 118.4168 119.5939 121.9888 118.1841 121.9063 119.9095 118.1104 121.9046 119.985 117.2954 115.3327 127.3712 120.9885 112.2247 126.7863 115.8898 120.092 124.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 19 25 25 15 15 25 25 21 21 19 19 4 4 5 5 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 12 12 22 22 10 10 18 18 10 10 17 17 2 2 11 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 19 19 20 20 15 15 15 15 19 19 19 19 19 19 21 21 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 8 9 11 21 3 12 3 12 2 9 2 9 2 8 20 26 17 18 17 18 2 21 2 21 1 17 1 17 18 22 18 22 3 8 3 8 16 23 16 23 16 24 16 24 13 23 13 23 14 24 14 24 9 26 9 179.5714 -0.1513 -179.5219 0.2526 -1.2777 176.8466 176.0233 -5.8524 172.6671 -7.6483 -4.6388 175.0458 0.0073 -179.6826 0.2041 179.9279 179.8807 0.1328 -0.1716 -179.9196 -179.9229 0.3378 0.0453 -179.694 -178.5589 0.2834 0.3032 179.1455 -0.5421 178.7949 -179.5998 -0.2629 -165.2796 16.5424 13.6118 -164.5662 179.1731 -0.7369 0.2313 -179.6788 0.2706 -179.7608 -179.037 0.9317 179.7291 -0.359 -0.5293 179.3825 -179.9749 0.0558 0.2865 -179.6828 -0.3242 179.964 179.4344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.6487999999998 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.984044 0.000000 3.856124 4.665090 0.000000 6.246633 9.626965 7.063323 0.000000 5.234695 9.310156 7.208466 2.167016 0.000000 8.461462 3.851061 7.131596 13.191774 13.039307 0.000000 7.604172 2.829577 7.204292 12.398765 12.048173 2.171965 0.000000 3.138865 2.739078 2.330325 7.187195 7.038371 6.082060 5.536885 0.000000 5.163143 2.627323 2.887440 9.337673 9.365525 4.259120 4.565563 2.448518 0.000000 5.179042 8.888936 6.506727 1.216862 1.216783 12.535153 11.668797 6.486103 8.736933 0.000000 7.489871 2.731687 6.531567 12.246648 12.017218 1.217213 1.221686 5.179894 3.731008 11.556652 0.000000 2.695213 5.131241 2.400811 4.945972 4.950307 8.473482 7.952468 2.433435 4.493103 4.274283 7.608664 0.000000 1.713169 5.534038 3.446917 4.712455 4.123327 9.088918 8.333932 3.105204 5.355720 3.764595 8.138155 1.401928 0.000000 3.996756 6.109115 3.095198 4.130845 4.729171 9.328140 8.887750 3.467588 5.299358 3.778196 8.509045 1.400488 2.424213 0.000000 3.040706 4.116865 1.197553 6.416585 6.431714 7.136674 6.853139 1.441457 3.036339 5.778377 6.362566 1.505375 2.537732 2.499229 0.000000 3.977619 7.513456 5.040477 2.315886 2.316555 11.097992 10.321317 5.028591 7.250272 1.493392 10.147282 2.780895 2.397445 2.413760 4.285148 0.000000 2.688075 6.768705 4.674344 3.571576 2.729182 10.415493 9.552114 4.410400 6.711656 2.493231 9.430494 2.438201 1.396343 2.821372 3.823470 1.400624 0.000000 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97475 1.00910 1.09298 0.92245 1.79801 1.79698 1.79383 0.22697 0.22752 0.22737 0.87118 0.85296 0.81765 0.81325 0.82092 0.73070 0.74108 1.22728 0.97854 1.00570 1.10587 0.81643 1.79087 1.80513 1.80038 0.21116 0.20897 0.20934 0.61326 0.79573 0.74042 0.26610 0.74346 0.54697 1.13249 0.85913 0.98360 0.83448 1.31507 1.02233 1.06045 0.37298 0.26589 0.24216 1.13261 0.85891 0.98415 0.90657 1.24902 1.00982 1.08860 0.35995 0.29807 0.27885 1.13260 0.85891 0.98385 0.90629 1.28410 1.09233 0.97187 0.38130 0.34684 0.20952 1.13261 0.85891 0.98408 0.90921 1.07832 1.09156 1.17609 0.25597 0.34721 0.34038 1.13261 0.85892 0.98236 0.91156 1.37653 1.02401 0.94774 0.43384 0.31493 0.20708 1.15918 0.83109 0.82882 0.72563 0.95457 1.10433 1.05332 0.08180 0.35820 0.25854 1.15978 0.83031 0.89163 0.74478 0.94210 0.93082 1.04386 -0.01786 0.25756 0.20144 1.15949 0.83052 0.90159 0.55510 1.02602 0.98475 0.97373 0.20072 0.23420 0.09313 1.15945 0.83059 0.90088 0.52865 1.00997 1.00104 0.99076 0.12458 0.23197 0.11322 1.17429 0.81379 0.75312 0.41982 0.90442 0.82913 0.89537 -0.04162 0.11340 -0.22784 1.17431 0.81383 0.74255 0.69715 0.91572 0.83248 0.86712 0.09242 0.16951 0.03492 1.17437 0.81397 0.75451 0.56652 0.90787 0.79696 0.91629 0.05900 0.17568 0.16947 1.17445 0.81393 0.78868 0.26126 0.90030 0.80028 0.81878 0.08797 0.11540 0.10646 1.17439 0.81393 0.77102 0.36390 0.78993 0.85667 0.93247 -0.01537 0.10378 -0.17414 1.17433 0.81397 0.75093 0.55254 0.89973 0.80305 0.92904 0.09008 0.16626 0.17488 1.17436 0.81403 0.75469 0.55755 0.91901 0.80664 0.90068 0.12731 0.19713 0.12321 1.17441 0.81423 0.78008 0.41325 0.86760 0.84151 0.85524 -0.03480 0.23371 0.17723 1.17425 0.81410 0.76383 0.47422 0.79499 0.92786 0.91605 -0.02275 0.22594 0.06499 1.17442 0.81416 0.77301 0.45632 0.87533 0.80839 0.90272 0.13105 0.16219 0.12577 0.50993 0.21619 0.49901 0.18995 0.50312 0.20172 0.48515 0.16557 0.50235 0.19760 -2.3574 -1.1624 -0.1172 2.6311 -192.4526 -135.2549 -135.7177 -0.8547 -3.7494 7.3154 -37.9776 19.2202 18.7574 -0.8547 -3.7494 7.3154 -110.4413 -15.5059 -91.4385 -14.9658 77.4607 -121.0384 -42.7784 -10.0934 -21.5380 11.0403 -16181.7730 -627.5371 -1124.1639 -244.9072 -513.0626 -124.2219 -8.1594 -243.6014 30.3469 -2171.0524 -2357.8593 -298.2097 66.0539 -94.3547 6.0422 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 0 323.6487999999998 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596684 0.000000 4.676656 4.757261 0.000000 6.371192 10.178511 6.917782 0.000000 5.229482 9.584122 7.342957 2.283686 0.000000 8.554253 4.008415 7.113625 13.609479 13.351176 0.000000 7.440207 2.994199 7.367421 13.167520 12.534966 2.300202 0.000000 3.073907 2.787504 2.345948 7.535014 7.253153 6.131276 5.715651 0.000000 5.454368 2.712814 2.886804 9.508305 9.537783 4.238279 4.681104 2.435430 0.000000 5.210128 9.246759 6.456675 1.287994 1.288938 12.841238 12.234608 6.715692 8.858053 0.000000 7.419745 2.830104 6.556802 12.756226 12.342810 1.294532 1.297378 5.228853 3.730702 11.914594 0.000000 2.880263 5.243255 2.415640 5.059704 5.050778 8.572901 8.208909 2.505232 4.539901 4.327667 7.724938 0.000000 1.841643 5.500260 3.756445 4.789587 4.166156 9.200059 8.486898 3.110023 5.462937 3.772184 8.210900 1.422246 0.000000 4.165194 6.516972 2.743629 4.183179 4.793070 9.573728 9.430489 3.732243 5.386160 3.780706 8.836762 1.426436 2.421112 0.000000 3.445664 4.155380 1.255303 6.504624 6.573420 7.151772 7.009493 1.413616 3.037459 5.841996 6.391134 1.526581 2.677471 2.465471 0.000000 4.060307 7.832699 5.008082 2.377357 2.381443 11.367645 10.825498 5.245981 7.369424 1.490580 10.461390 2.837149 2.412937 2.411780 4.352387 0.000000 2.733128 6.860206 4.882817 3.640355 2.761684 10.598470 9.833362 4.505741 6.832660 2.489579 9.597945 2.480535 1.405196 2.815986 3.943294 1.407105 0.000000 4.654819 7.711038 4.139453 2.781870 3.655570 10.927510 10.669803 4.961406 6.768221 2.506534 10.145269 2.482507 2.817716 1.402751 3.798763 1.409283 2.463135 0.000000 4.222421 1.863574 2.919838 8.879511 8.639237 4.751734 4.529936 1.387637 1.329186 8.093099 3.903738 3.834296 4.491888 4.942755 2.500133 6.617792 5.890190 6.244711 0.000000 6.241526 1.806209 5.132808 11.352795 11.021604 2.336955 2.340319 3.832336 2.352879 10.541323 1.438993 6.312663 6.872226 7.402360 4.956933 9.076402 8.268757 8.719564 2.480179 0.000000 6.436545 2.664374 4.252979 10.871734 10.816850 2.868185 3.656883 3.591328 1.384887 10.188175 2.530607 5.872805 6.693869 6.766643 4.391073 8.700908 8.084415 8.143529 2.244026 1.391243 0.000000 5.025962 6.671861 2.300023 4.867173 5.778308 9.341095 9.462791 3.933229 5.105182 4.679532 8.735305 2.149335 3.399812 1.094244 2.548783 3.416464 3.909674 2.177872 4.937199 7.299782 6.481554 0.000000 2.833746 7.308656 5.877037 3.963900 2.415322 11.182554 10.218432 5.216930 7.618895 2.686024 10.111521 3.475251 2.188900 3.908399 4.858410 2.169544 1.092602 3.445493 6.570731 8.845945 8.804449 5.002163 0.000000 5.745836 8.673025 4.767980 2.451878 3.991504 11.725791 11.600771 5.899158 7.516218 2.713998 11.010955 3.477333 3.909927 2.186468 4.650863 2.172114 3.445469 1.092362 7.122843 9.576683 8.898996 2.542624 4.335057 0.000000 2.194344 2.804424 3.230597 7.393009 6.810923 6.573838 5.794373 1.028022 3.308701 6.442493 5.532424 2.608224 2.703934 3.991607 2.090366 5.036365 4.071266 5.032885 2.064829 4.237362 4.295439 4.438557 4.612071 6.055561 0.000000 7.470170 3.720069 4.793693 11.589753 11.685508 2.699402 4.143317 4.543043 2.149442 10.985881 2.873617 6.674894 7.607602 7.429852 5.160113 9.498902 8.981395 8.826390 3.256291 2.195630 1.090102 7.008172 9.753219 9.500107 5.320040 0.000000 0.8777964 0.0903750 0.0822706 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= 219 219 219 219 219 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 53755 LenC2= 8004 LenP2D= 25236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 216 216 216 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1835.10485234791 -1834.00969149415 1.095160853760 -1833.12688095134 0.882810542807 -1833.73680181671 -0.609920865366 -1835.60469404345 -1.867892226747 -1835.36637257259 0.238321470862 -1835.63401277798 -0.267640205387 -1835.73713599875 -0.103123220770 -1835.73698580479 0.000150193961 -1835.74138964109 -0.004403836305 -1835.74219105109 -0.000801409999 -1835.74224880631 -0.000057755216 -1835.74225402326 -0.000005216954 -1835.74246435085 -0.000210327592 -1835.74246333421 0.000001016646 -1835.74246459434 -0.000001260127 -1835.74246440972 0.000000184617 -1835.74246469374 -0.000000284019 -1835.74246469767 -0.000000003929 -1835.74246469830 -0.000000000631 -1835.74246469829 0.000000000009 -1835.74246469831 -0.000000000018 -1835.74246469831 0.000000000000 -1835.74246470 23 1.831036973404e+03 -7.929127399833e+03 2.460408442579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 939524096 MDV= 548273014 LenX= 548273014 LenY= 548216877 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.27485603e-01 -4.57332164e-01 -4.61237434e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.022916475 0.028214003 0.037412166 -0.018232242 -0.021169471 0.040176500 0.016740209 0.045825933 -0.059336615 -0.045879099 -0.050252724 -0.069746440 -0.037325560 0.029055649 0.086019253 0.078550601 0.030217814 -0.055553028 0.003834852 -0.049447641 0.091328245 -0.000391919 0.000340226 -0.004720097 -0.006933135 0.001715277 -0.003471560 0.070594423 0.018193856 -0.013372753 -0.062574436 0.015717331 -0.029429462 0.006828363 0.000549671 -0.003897337 -0.019537412 -0.019122278 -0.021016237 -0.001219476 -0.002380624 -0.008681492 -0.008308770 -0.046781259 0.060119866 0.007428566 0.002304737 -0.001205940 -0.009121873 0.001417809 0.008790473 -0.008880439 -0.008665452 -0.010789519 0.007324206 0.008328802 -0.015321139 0.005421127 0.009421229 -0.017255947 -0.001866644 0.004880713 -0.008911299 0.000430951 0.000975194 0.001020932 0.000851350 -0.001535023 -0.003517979 0.000734342 0.001642098 0.003199501 -0.000596916 0.002294943 -0.004904074 -0.000787541 -0.001740810 0.003063982 0.091328245 0.030038568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1835.78735232877 -1835.78743533336 -0.000083004591 -1835.78743516548 0.000000167877 -1835.78759493329 -0.000159767804 -1835.78757467572 0.000020257572 -1835.78759442392 -0.000019748202 -1835.78759571619 -0.000001292271 -1835.78759584767 -0.000000131482 -1835.78759585346 -0.000000005788 -1835.78759585340 0.000000000059 -1835.78759585434 -0.000000000940 -1835.78759585433 0.000000000014 -1835.78759585435 -0.000000000020 -1835.78759585 13 1.829385524320e+03 -7.854714101864e+03 2.424279276474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 939524096 MDV= 548273014 LenX= 548273014 LenY= 548216877 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.771685 -88.175904 -18.833995 -18.833635 -18.814887 -18.814842 -18.795180 -14.244587 -14.233094 -14.106267 -14.056162 -10.070828 -10.057459 -10.040006 -10.020445 -10.016870 -10.001476 -9.994369 -9.985742 -9.976394 -9.974366 -9.250720 -7.776610 -7.076228 -7.063150 -7.062243 -5.798500 -5.794560 -5.787450 -1.144060 -1.124879 -1.015529 -0.989613 -0.969245 -0.959016 -0.909564 -0.879143 -0.835038 -0.806836 -0.786418 -0.749168 -0.738838 -0.709511 -0.682931 -0.643055 -0.617295 -0.588274 -0.579853 -0.547477 -0.540474 -0.521571 -0.511564 -0.502353 -0.498647 -0.488937 -0.479005 -0.465858 -0.459227 -0.454950 -0.450834 -0.446243 -0.445502 -0.423473 -0.416785 -0.401887 -0.391844 -0.380703 -0.377794 -0.353757 -0.339283 -0.329191 -0.302116 -0.300681 -0.298359 -0.291008 -0.288100 -0.286803 -0.279915 -0.271406 -0.270017 -0.258311 -0.251842 -0.245986 -0.177487 -0.158783 -0.123022 -0.106790 -0.088553 -0.081283 -0.076330 -0.041921 -0.019558 -0.015151 0.029433 0.045283 0.053686 0.059339 0.085298 0.096359 0.101632 0.107157 0.110571 0.114857 0.126732 0.145271 0.159374 0.170173 0.175503 0.182437 0.195187 0.203341 0.209213 0.223065 0.224560 0.234434 0.245668 0.250467 0.261443 0.268762 0.273462 0.279329 0.287534 0.294060 0.296373 0.304246 0.320287 0.327703 0.330018 0.330986 0.337915 0.345113 0.348187 0.351098 0.366170 0.377300 0.388108 0.394240 0.405621 0.414635 0.435517 0.443565 0.456839 0.462357 0.477645 0.483798 0.491852 0.493725 0.500319 0.505794 0.514881 0.524763 0.530340 0.536832 0.543142 0.554719 0.565060 0.571310 0.574387 0.582220 0.623663 0.628297 0.642224 0.644471 0.648532 0.656165 0.662832 0.669007 0.678783 0.704536 0.716206 0.733737 0.739243 0.757741 0.762120 0.775609 0.795537 0.811441 0.823336 0.839510 0.851464 0.865734 0.867035 0.892530 0.902943 0.913616 0.954172 0.963258 0.975445 1.008022 1.019595 1.042763 1.072628 1.099953 1.128233 1.199382 1.216099 1.267358 1.298414 1.335557 1.346192 1.391689 1.401439 1.515424 1.522953 1.654791 1.718442 1.720715 5.035669 5.061873 5.143768 5.814357 5.849327 5.901231 7.432095 8.806900 22.205478 22.329133 22.379652 22.444268 22.509403 22.515732 22.576631 22.598507 22.646310 22.711131 31.305885 31.308597 31.428684 31.462919 41.415999 41.432654 41.502708 41.523508 41.535783 191.703017 217.716480 137.016751 121.095814 29.116607 29.116647 29.116896 29.117123 29.116566 22.046739 22.047149 22.043893 22.045726 15.957177 15.956442 15.955718 15.954387 15.953822 15.954059 15.954944 15.953036 15.953671 15.953819 21.398142 18.393276 20.479638 20.496189 20.498220 17.455496 17.460474 17.472243 2.502393 2.480973 2.427125 2.819017 2.804878 2.014436 2.055283 1.858291 2.358941 2.138684 1.903123 2.136580 1.998517 2.014667 2.074727 1.909725 1.647224 1.799152 2.044809 1.542620 1.857406 2.302116 2.308063 1.702331 1.737958 1.661198 1.988357 2.206282 1.875102 1.439508 2.166158 1.883332 1.480340 1.773789 1.389578 2.130226 1.479301 1.961290 1.664910 1.802847 2.348076 1.715776 2.154335 1.819060 1.793388 2.106630 2.374027 1.719373 2.455567 2.560052 2.414679 2.506257 1.839200 2.464427 2.320292 2.410523 2.249133 1.526036 2.673764 2.185948 2.177626 2.089049 2.879123 2.176990 3.041544 2.007302 2.061952 3.230221 2.026682 2.001729 2.012156 1.980524 1.715460 1.800881 2.163796 2.071139 2.632305 2.159483 2.080582 1.624486 2.126605 1.441277 2.326974 1.970725 1.446246 1.809150 1.670343 1.411453 1.732774 1.839181 1.608318 1.429214 1.504898 1.725230 1.699696 1.797993 2.016385 1.884620 1.679899 1.616493 2.041560 2.448899 1.758728 2.428434 2.109454 2.436249 2.139144 1.624656 2.385618 3.226920 2.496676 2.567750 1.697927 2.755879 2.181035 2.340754 2.350799 2.328603 2.811589 2.499195 2.727684 2.362327 2.369457 2.474613 2.474521 3.062308 2.485562 2.230401 2.310003 2.425666 2.364028 2.338027 2.943143 2.444712 2.715799 2.413898 2.565162 2.494934 2.484135 2.359271 2.341561 2.620079 2.824660 2.640575 2.346024 2.481253 2.551254 2.431473 2.512128 2.527117 2.675133 2.781410 2.893867 2.745335 2.871647 2.623131 2.903538 2.890537 2.940666 2.921560 3.042094 2.906241 3.087461 3.105920 3.335644 2.819819 2.816052 2.832218 3.875393 3.977753 3.930590 3.343909 3.615665 4.870238 4.902086 5.118899 5.363551 5.360120 13.834035 13.883277 13.870981 16.514867 16.572757 16.512191 29.822041 34.893880 57.409809 57.401913 57.400289 57.408469 57.400851 57.405854 57.397398 57.393336 57.398964 57.383795 80.067003 80.067042 80.073035 80.070122 105.851607 105.851938 105.844997 105.838375 105.839111 495.349567 562.003201 1.829385524320D+03 PT4252.700S 2018-04-20T16:49:49.000+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 Cl S O O O O O N N N N C C C C C C C C C C H H H H H 0.055529 0.393307 -0.088587 -0.166528 -0.167624 -0.174333 -0.189566 -0.355468 0.015576 0.040742 0.108890 0.366128 -0.340006 -0.334652 0.132498 0.383422 -0.354813 -0.374610 -0.122478 -0.133494 -0.223356 0.273884 0.311036 0.295166 0.349283 0.300050 0.00000 -18.81484 -18.79518 -14.24459 -14.23309 -14.10627 -14.05616 -10.07083 -10.05746 -10.04001 -10.02044 -10.01687 -10.00148 -9.99437 -9.98574 -9.97639 -9.97437 -9.25072 -7.77661 -7.07623 -7.06315 -7.06224 -5.79850 -5.79456 -5.78745 -1.14406 -1.12488 -1.01553 -0.98961 -0.96924 -0.95902 -0.90956 -0.87914 -0.83504 -0.80684 -0.78642 -0.74917 -0.73884 -0.70951 -0.68293 -0.64305 -0.61730 -0.58827 -0.57985 -0.54748 -0.54047 -0.52157 -0.51156 -0.50235 -0.49865 -0.48894 -0.47901 -0.46586 -0.45923 -0.45495 -0.45083 -0.44624 -0.44550 -0.42347 -0.41679 -0.40189 -0.39184 -0.38070 -0.37779 -0.35376 -0.33928 -0.32919 -0.30212 -0.30068 -0.29836 -0.29101 -0.28810 -0.28680 -0.27992 -0.27141 -0.27002 -0.25831 -0.25184 -0.24599 -0.17749 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6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22398 0.97519 1.00933 1.09263 0.94124 1.79733 1.80216 1.78763 0.22728 0.22760 0.22844 0.85830 0.91327 0.73105 0.83290 0.95648 0.67903 0.74112 1.22721 0.97958 1.00518 1.10964 0.84182 1.78986 1.80732 1.79642 0.21164 0.20914 0.21025 0.59493 0.81609 0.68490 0.30204 0.84018 0.49231 1.13256 0.85909 0.98234 0.85845 1.31861 0.99300 1.05259 0.41553 0.34970 0.21074 1.13278 0.85879 0.99428 0.93110 1.21615 1.02696 1.03751 0.36108 0.35748 0.26708 1.13278 0.85880 0.99383 0.93037 1.31600 1.04075 0.92499 0.41710 0.36528 0.20779 1.13279 0.85880 0.99357 0.93468 1.09692 1.05643 1.12476 0.30885 0.37223 0.32301 1.13279 0.85879 0.99330 0.93534 1.36492 1.04692 0.86465 0.45298 0.37519 0.18329 1.15914 0.83109 0.82769 0.72729 0.95799 1.14567 1.02169 0.08826 0.45145 0.13612 1.15978 0.83029 0.89433 0.73653 0.95492 0.88509 1.08119 -0.01878 0.28123 0.15292 1.15966 0.83047 0.89550 0.64150 1.00042 0.96397 0.94540 0.17856 0.30451 0.05057 1.15963 0.83054 0.89311 0.62771 0.98394 0.98186 0.95710 0.12354 0.30262 0.04909 1.17437 0.81384 0.75171 0.50624 0.90257 0.79163 0.90069 -0.03588 0.21358 -0.36339 1.17449 0.81379 0.73808 0.76587 0.88802 0.83163 0.80721 0.08218 0.24362 -0.09897 1.17440 0.81397 0.75695 0.58547 0.91865 0.73184 0.95309 -0.00187 0.20144 0.14867 1.17451 0.81400 0.78852 0.25167 0.88399 0.75916 0.84666 0.07164 0.15970 0.06716 1.17443 0.81395 0.77316 0.36130 0.77964 0.82945 0.95467 -0.06437 0.20982 -0.24764 1.17435 0.81399 0.75453 0.55272 0.90002 0.76222 0.96442 0.06877 0.19066 0.17251 1.17437 0.81402 0.75492 0.57670 0.94010 0.74698 0.93328 0.12930 0.20505 0.10355 1.17450 0.81416 0.77876 0.44073 0.85772 0.81843 0.84995 -0.01879 0.23555 0.16859 1.17437 0.81411 0.76144 0.48478 0.78007 0.91199 0.89138 -0.03872 0.28339 0.00759 1.17443 0.81415 0.77634 0.45734 0.87508 0.76298 0.94393 0.12904 0.17859 0.10232 0.50382 0.19721 0.49978 0.18227 0.50397 0.19523 0.47968 0.19815 0.50287 0.19042 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 Cl S O O O O O N N N N C C C C C C C C C C H H H H H -0.027680 0.340351 -0.172613 -0.183221 -0.187686 -0.202030 -0.208175 -0.346406 0.042509 0.029445 0.090863 0.344637 -0.245923 -0.282624 0.182989 0.415584 -0.354177 -0.378259 -0.119603 -0.070398 -0.214189 0.298973 0.317950 0.300805 0.322167 0.306712 0.00000 -1.21436372e+00 -1.54155586e-01 8.62516194e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0866 -0.3918 0.2192 3.1191 -201.0548 -132.1315 -138.2587 -4.0214 -4.3455 1.3939 -43.9065 25.0169 18.8896 -4.0214 -4.3455 1.3939 -144.9676 0.3384 -109.7008 -18.2896 17.5875 -136.6725 -54.7797 -4.5349 -32.9743 -3.8158 -17859.0826 -193.1579 -1502.4562 -607.1870 -729.1781 -308.7346 -52.4208 -340.4686 -35.1688 -2154.5000 -2597.0473 -287.8363 -28.8508 -99.1787 -110.1776 0 -1835.7875959 5.738E-9 2.94E-5 -32.6433738,18.5994177,14.043956,-2.9897998,-3.2307859,1.0363651 C01 [X(C10H5Cl1N4O5S1)] -1.2143637 -0.1541556 0.0862516 @ -0.000033175 -0.000032893 -0.000100476 -0.000003921 -0.000019598 -0.000005488 0.000023599 0.000004986 -0.000000174 -0.000017738 -0.000002468 0.000012943 -0.000030694 -0.000007131 -0.000008238 0.000022365 -0.000011214 -0.000031514 0.000000295 -0.000011251 0.000043963 0.000003893 0.000007750 0.000000469 0.000008687 -0.000031820 -0.000005150 0.000039955 0.000014575 0.000010312 -0.000008852 0.000029964 -0.000003070 -0.000031683 -0.000021332 -0.000010318 0.000066408 0.000034782 0.000144916 0.000017385 -0.000003733 0.000016511 -0.000000327 -0.000007300 -0.000043560 -0.000026630 -0.000003066 0.000018017 0.000006535 -0.000000014 -0.000066961 0.000002415 0.000000437 -0.000012600 -0.000008025 0.000020978 0.000012667 -0.000002866 -0.000032802 -0.000012485 -0.000020274 0.000064141 0.000003779 -0.000007764 0.000000583 0.000002525 -0.000000248 -0.000002001 0.000003572 0.000009574 -0.000005965 0.000002309 -0.000012774 0.000023639 0.000029229 0.000003861 -0.000009247 -0.000001178 323.6487999999998 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298933 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H5ClN4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6487999999998 0 1 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21336.inp" -scrdir="/scratch/" chk=000298933-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 000298933 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 35 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000040 0.129830 0.033685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.480416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.2617737032 236 548 236 83 83 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 26 26 26 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 0 323.6487999999998 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596684 0.000000 4.676656 4.757261 0.000000 6.371193 10.178511 6.917781 0.000000 5.229483 9.584122 7.342957 2.283687 0.000000 8.554253 4.008416 7.113625 13.609480 13.351176 0.000000 7.440206 2.994199 7.367420 13.167519 12.534966 2.300202 0.000000 3.073907 2.787504 2.345948 7.535014 7.253153 6.131276 5.715651 0.000000 5.454367 2.712814 2.886805 9.508305 9.537783 4.238279 4.681103 2.435430 0.000000 5.210128 9.246758 6.456674 1.287995 1.288938 12.841238 12.234608 6.715692 8.858052 0.000000 7.419745 2.830104 6.556803 12.756226 12.342811 1.294532 1.297377 5.228853 3.730702 11.914594 0.000000 2.880263 5.243255 2.415640 5.059704 5.050778 8.572901 8.208908 2.505232 4.539901 4.327666 7.724938 0.000000 1.841643 5.500259 3.756444 4.789588 4.166157 9.200059 8.486897 3.110023 5.462936 3.772183 8.210900 1.422246 0.000000 4.165193 6.516971 2.743628 4.183180 4.793070 9.573728 9.430488 3.732242 5.386160 3.780706 8.836762 1.426436 2.421111 0.000000 3.445663 4.155379 1.255303 6.504625 6.573420 7.151771 7.009492 1.413615 3.037459 5.841996 6.391134 1.526582 2.677471 2.465471 0.000000 4.060307 7.832699 5.008081 2.377358 2.381444 11.367645 10.825497 5.245981 7.369423 1.490580 10.461390 2.837148 2.412938 2.411779 4.352387 0.000000 2.733128 6.860206 4.882816 3.640355 2.761685 10.598470 9.833361 4.505741 6.832660 2.489579 9.597945 2.480534 1.405196 2.815985 3.943294 1.407105 0.000000 4.654819 7.711038 4.139452 2.781871 3.655570 10.927510 10.669802 4.961406 6.768221 2.506534 10.145269 2.482507 2.817717 1.402751 3.798763 1.409282 2.463135 0.000000 4.222421 1.863574 2.919838 8.879511 8.639237 4.751734 4.529936 1.387636 1.329186 8.093099 3.903739 3.834296 4.491888 4.942754 2.500132 6.617792 5.890190 6.244711 0.000000 6.241526 1.806209 5.132809 11.352795 11.021604 2.336955 2.340319 3.832336 2.352879 10.541323 1.438993 6.312663 6.872226 7.402360 4.956933 9.076402 8.268757 8.719564 2.480179 0.000000 6.436544 2.664374 4.252980 10.871733 10.816849 2.868185 3.656883 3.591328 1.384887 10.188174 2.530607 5.872805 6.693869 6.766642 4.391072 8.700907 8.084415 8.143529 2.244025 1.391243 0.000000 5.025961 6.671860 2.300022 4.867173 5.778307 9.341095 9.462790 3.933228 5.105182 4.679532 8.735305 2.149335 3.399811 1.094244 2.548783 3.416463 3.909673 2.177871 4.937198 7.299782 6.481554 0.000000 2.833746 7.308656 5.877037 3.963900 2.415322 11.182555 10.218432 5.216931 7.618896 2.686024 10.111522 3.475251 2.188901 3.908399 4.858411 2.169545 1.092603 3.445493 6.570732 8.845946 8.804449 5.002163 0.000000 5.745836 8.673025 4.767979 2.451878 3.991504 11.725791 11.600770 5.899158 7.516218 2.713997 11.010955 3.477332 3.909927 2.186468 4.650863 2.172114 3.445469 1.092362 7.122843 9.576683 8.898996 2.542624 4.335057 0.000000 2.194344 2.804424 3.230597 7.393009 6.810922 6.573839 5.794373 1.028022 3.308701 6.442492 5.532425 2.608224 2.703933 3.991606 2.090365 5.036365 4.071266 5.032885 2.064830 4.237362 4.295439 4.438556 4.612071 6.055561 0.000000 7.470170 3.720068 4.793694 11.589753 11.685508 2.699402 4.143317 4.543042 2.149442 10.985880 2.873617 6.674894 7.607601 7.429852 5.160112 9.498902 8.981394 8.826390 3.256290 2.195630 1.090102 7.008171 9.753219 9.500107 5.320040 0.000000 C10H5ClN4O5S 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 0 323.6487999999998 AuxInfo=1/0/N:18,14,17,21,16,12,13,20,15,19,1,9,8,10,11,3,4,5,6,7,2/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1,18.1,19.1,20.1/rA:26ClSO1O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s4s5;s6s7;;s1s12;s12;s3s8s12;s10;s13s16;s14s16;s2s8s9;s2s11;s9s20;s14;s17;s18;s8;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8777966 0.0903750 0.0822706 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= 53755 LenC2= 8004 LenP2D= 25236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 216 216 216 216 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1835.09108047295 -1833.30665449923 1.784425973726 -1834.35843603499 -1.051781535767 -1834.29891824622 0.059517788776 -1835.71485649883 -1.415938252617 -1835.53673865184 0.178117846997 -1835.73270587325 -0.195967221412 -1835.78111516519 -0.048409291942 -1835.78341881740 -0.002303652211 -1835.78736653632 -0.003947718918 -1835.78754731312 -0.000180776804 -1835.78756009101 -0.000012777887 -1835.78756319810 -0.000003107089 -1835.78759870557 -0.000035507473 -1835.78759355369 0.000005151878 -1835.78759902250 -0.000005468811 -1835.78759897398 0.000000048524 -1835.78759916524 -0.000000191255 -1835.78759917117 -0.000000005938 -1835.78759917189 -0.000000000712 -1835.78759917198 -0.000000000094 -1835.78759917202 -0.000000000038 -1835.78759917207 -0.000000000055 -1835.78759917 23 1.829385504339e+03 -7.854714180792e+03 2.424279303577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 939524096 MDV= 548272634 LenX= 548272634 LenY= 548216497 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726670. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.57D-14 1.23D-09 XBig12= 1.34D+03 1.99D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.57D-14 1.23D-09 XBig12= 1.08D+03 6.59D+00. 78 vectors produced by pass 2 Test12= 1.57D-14 1.23D-09 XBig12= 4.17D+00 3.89D-01. 78 vectors produced by pass 3 Test12= 1.57D-14 1.23D-09 XBig12= 1.20D-02 1.32D-02. 78 vectors produced by pass 4 Test12= 1.57D-14 1.23D-09 XBig12= 4.92D-06 2.40D-04. 35 vectors produced by pass 5 Test12= 1.57D-14 1.23D-09 XBig12= 8.07D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.23D-09 XBig12= 2.39D-13 5.53D-08. 1 vectors produced by pass 7 Test12= 1.57D-14 1.23D-09 XBig12= 5.06D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 429 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.651 -17.011 200.656 -1.631 -1.022 66.508 714.074 -68.624 637.030 -3.584 -10.199 101.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1718.700S 2018-04-20T16:57:14.000+02:00 -100.77168 -88.17591 -18.83400 -18.83364 -18.81489 -18.81484 -18.79519 -14.24459 -14.23309 -14.10627 -14.05615 -10.07083 -10.05746 -10.04001 -10.02044 -10.01687 -10.00148 -9.99437 -9.98574 -9.97640 -9.97437 -9.25072 -7.77661 -7.07622 -7.06315 -7.06224 -5.79850 -5.79456 -5.78745 -1.14406 -1.12488 -1.01553 -0.98961 -0.96924 -0.95902 -0.90956 -0.87914 -0.83504 -0.80684 -0.78642 -0.74917 -0.73884 -0.70951 -0.68293 -0.64305 -0.61730 -0.58827 -0.57985 -0.54748 -0.54047 -0.52157 -0.51156 -0.50235 -0.49865 -0.48894 -0.47900 -0.46586 -0.45923 -0.45495 -0.45083 -0.44624 -0.44550 -0.42348 -0.41679 -0.40189 -0.39185 -0.38071 -0.37780 -0.35376 -0.33928 -0.32919 -0.30212 -0.30068 -0.29836 -0.29101 -0.28810 -0.28680 -0.27991 -0.27141 -0.27002 -0.25831 -0.25184 -0.24599 -0.17749 -0.15878 -0.12302 -0.10679 -0.08855 -0.08128 -0.07633 -0.04192 -0.01956 -0.01515 0.02943 0.04528 0.05369 0.05934 0.08530 0.09637 0.10164 0.10716 0.11057 0.11486 0.12673 0.14527 0.15938 0.17017 0.17551 0.18243 0.19519 0.20333 0.20922 0.22307 0.22455 0.23444 0.24568 0.25049 0.26145 0.26877 0.27347 0.27934 0.28757 0.29405 0.29639 0.30425 0.32026 0.32771 0.33001 0.33099 0.33791 0.34511 0.34819 0.35111 0.36617 0.37729 0.38811 0.39422 0.40562 0.41464 0.43552 0.44356 0.45684 0.46235 0.47766 0.48380 0.49185 0.49372 0.50033 0.50581 0.51488 0.52476 0.53034 0.53685 0.54314 0.55472 0.56506 0.57133 0.57437 0.58223 0.62367 0.62831 0.64223 0.64448 0.64853 0.65616 0.66283 0.66901 0.67878 0.70452 0.71622 0.73375 0.73926 0.75777 0.76210 0.77562 0.79554 0.81145 0.82333 0.83951 0.85147 0.86574 0.86702 0.89253 0.90295 0.91362 0.95417 0.96326 0.97544 1.00804 1.01961 1.04278 1.07266 1.09996 1.12823 1.19938 1.21611 1.26736 1.29841 1.33560 1.34620 1.39169 1.40144 1.51543 1.52295 1.65479 1.71845 1.72070 5.03568 5.06186 5.14378 5.81439 5.84933 5.90126 7.43211 8.80690 22.20548 22.32913 22.37965 22.44427 22.50940 22.51573 22.57663 22.59851 22.64631 22.71113 31.30589 31.30860 31.42868 31.46292 41.41600 41.43265 41.50270 41.52351 41.53578 191.70302 217.71648 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 Cl S O O O O O N N N N C C C C C C C C C C H H H H H -0.027705 0.340354 -0.172600 -0.183223 -0.187682 -0.202042 -0.208166 -0.346414 0.042479 0.029433 0.090874 0.344575 -0.245857 -0.282601 0.182950 0.415633 -0.354252 -0.378269 -0.119525 -0.070416 -0.214198 0.298985 0.317989 0.300810 0.322156 0.306714 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 Cl S O O O O O N N N N C C C C C C C C C C -0.027705 0.340354 -0.172600 -0.183223 -0.187682 -0.202042 -0.208166 -0.024258 0.042479 0.029433 0.090874 0.344575 -0.245857 0.016384 0.182950 0.415633 -0.036264 -0.077459 -0.119525 -0.070416 0.092516 0.00000 1.21488731e+00 1.41063214e-01 -1.00965807e-01 3.95651234e+02 -1.70106148e+01 2.00655940e+02 -1.63122397e+00 -1.02197976e+00 6.65076118e+01 -4.4759 -1.1194 -0.0010 -0.0008 0.0015 4.1632 9.3806 14.5006 38.7609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1138 14.4442 38.7519 45.8974 53.5757 76.3156 85.1703 133.9504 142.6450 158.7227 160.3757 178.9351 223.9401 262.7992 299.6931 307.1976 315.9347 337.7287 370.0955 436.9723 446.1134 469.8991 488.3921 490.6159 511.6087 555.4191 574.5439 604.9095 624.3383 650.3351 659.4482 673.2210 682.7643 702.4615 706.6079 723.6466 750.9263 761.2978 822.7080 879.4842 887.1905 888.1970 924.8329 995.5117 1012.4854 1037.0504 1061.5640 1100.3433 1105.0998 1134.6765 1194.2113 1211.5427 1224.2235 1241.7170 1254.1561 1289.3788 1348.6021 1356.9267 1384.7378 1397.1850 1450.2852 1466.8126 1504.2033 1538.7599 1575.1037 1596.2480 1627.4411 3165.3337 3188.0680 3193.4475 3218.3224 3418.9130 14.6994 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