Gaussian 09 GINC-KIMIK2028 CBGUSER 000259509 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.67449999999985 0 1 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29284.inp" -scrdir="/scratch/" chk=000259509.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 000259509 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 35 32 14 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 34.9688527 31.9720718 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 9 4 6 20 5 18 19 7 8 21 22 10 23 11 24 13 14 12 25 12 26 27 15 28 16 29 17 30 17 31 1.7274 1.8259 1.7592 1.5001 1.479 1.0301 1.5092 1.1167 1.1126 1.4032 1.4021 1.1112 1.1123 1.3968 1.0903 1.3981 1.0879 1.3995 1.3967 1.399 1.089 1.3981 1.0888 1.0882 1.398 1.0916 1.3986 1.0962 1.3975 1.0894 1.3968 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 3 5 5 18 4 4 7 2 2 2 3 3 21 5 5 10 5 5 11 2 2 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 20 20 5 18 19 18 19 19 7 8 8 3 21 22 21 22 22 10 23 23 11 24 24 13 14 14 12 25 25 12 26 26 11 27 27 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 105.6405 111.9699 109.7968 110.4865 110.0278 107.357 112.9669 109.3783 110.7672 106.1668 120.0939 120.1547 119.7476 107.2391 110.6657 105.5619 109.9246 115.502 107.8575 120.0453 119.6375 120.3157 119.9714 120.3694 119.6591 116.3729 122.0543 121.505 120.1602 119.8684 119.9714 120.2187 119.8111 119.9701 119.8562 120.0555 120.0883 119.4115 120.8964 119.692 119.3963 120.6613 119.9423 118.6579 120.6719 120.6698 118.7252 120.5884 120.6855 118.8117 118.8877 122.3006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 6 6 20 20 20 4 4 4 20 20 20 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 2 2 14 14 2 2 13 13 7 7 25 25 8 8 26 26 9 9 28 28 9 9 29 29 13 13 30 30 14 14 31 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 21 22 13 14 5 18 19 5 18 19 2 21 22 2 21 22 7 8 7 8 7 8 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 15 28 15 28 16 29 16 29 11 27 11 27 10 27 10 27 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 15 77.6684 -42.2252 -158.6647 137.9109 -45.0438 -164.2319 76.8249 -39.8735 -41.1177 -160.0609 83.2407 -178.0484 -57.6826 64.6135 59.2281 179.5939 -58.11 -54.9523 125.7553 62.7455 -116.547 179.4279 0.1355 -179.2762 1.1677 0.0192 -179.5369 179.0806 -0.8387 -0.2143 179.8664 0.1685 -179.8573 179.7216 -0.3042 0.2229 -179.8538 -179.8573 0.066 176.8192 -3.2594 -0.2436 179.6777 -177.205 2.7872 -0.3099 179.6823 -0.1607 179.8732 179.8651 -0.101 -0.0354 179.9308 -179.9586 0.0076 0.5343 -179.6981 -179.388 0.3796 0.5516 -179.7879 -179.4406 0.2198 179.6694 -0.2899 -0.0982 179.9425 179.7826 -0.2581 0.1225 -179.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8081 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00445 0.00541 0.00724 0.01321 0.01487 0.01795 0.01910 0.02058 0.02088 0.02099 0.02104 0.02109 0.02110 0.02114 0.02115 0.02116 0.02118 0.02120 0.02123 0.02125 0.02132 0.02206 0.02695 0.04820 0.06405 0.06455 0.06815 0.09838 0.11237 0.11958 0.13364 0.14600 0.15798 0.15971 0.15976 0.15996 0.16000 0.16000 0.16003 0.16018 0.16085 0.17599 0.21970 0.21997 0.22012 0.22168 0.22758 0.23040 0.23263 0.23709 0.24605 0.24702 0.25005 0.25482 0.26430 0.29216 0.31569 0.31902 0.32319 0.32377 0.32475 0.32495 0.34010 0.34217 0.34637 0.34786 0.34840 0.34878 0.34940 0.34968 0.35029 0.35049 0.39910 0.41664 0.41735 0.41833 0.42641 0.43431 0.45234 0.45603 0.45739 0.45933 0.46051 0.46092 0.48066 0.50409 RFO step: Lambda=-7.82325383D-08. 1 2 3 0.00259180 0.00000354 0.00000000 0.00000176 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45239 3.57422 3.47714 2.80120 2.76676 1.94390 2.88279 2.09916 2.11129 2.67964 2.67864 2.08757 2.10455 2.66989 2.06986 2.67092 2.07393 2.67767 2.67537 2.67294 2.07113 2.67213 2.07093 2.07064 2.66965 2.06960 2.67121 2.07079 2.66159 2.06676 2.66067 2.06758 1.78445 2.00057 1.96961 1.96632 1.95575 1.86877 1.96964 1.91313 1.90151 1.85142 2.11486 2.09332 2.07471 1.96387 1.88847 1.79270 1.91117 2.00843 1.89275 2.10326 2.07580 2.10407 2.10679 2.08722 2.08918 2.04509 2.14201 2.09583 2.09941 2.09022 2.09356 2.09582 2.09190 2.09543 2.08632 2.09872 2.09814 2.09804 2.09964 2.08544 2.09359 2.08264 2.10674 2.07458 2.10288 2.10565 2.07897 2.10061 2.10349 2.07711 2.08094 2.12513 1.34262 -0.77126 -2.77070 2.65834 -0.50775 3.07905 0.98082 -1.04984 -0.92169 -3.01991 1.23261 -3.07209 -0.97125 1.16562 0.92705 3.02790 -1.11843 -0.61550 2.55257 1.45671 -1.65841 -2.80764 0.36043 -3.11019 0.04176 0.00521 -3.12603 3.10439 -0.03798 -0.01133 3.12948 0.00362 -3.13851 3.13469 -0.00745 0.00864 -3.14049 -3.13217 0.00188 3.11861 -0.03577 0.00084 3.12963 -3.13461 -0.01474 -0.01820 3.10166 -0.00641 3.14083 3.13573 -0.00023 0.00032 3.13628 -3.13371 0.00224 0.01327 3.14116 -3.11563 0.01226 0.02103 -3.13616 -3.09853 0.02747 3.13250 -0.01037 0.00463 -3.13824 3.13353 -0.00678 0.00756 -3.13275 -0.00001 0.00006 -0.00004 -0.00001 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-0.00205 0.00130 0.00118 0.00116 0.00105 0.00094 0.00091 0.00017 0.00008 0.00024 0.00045 0.00036 0.00051 -0.00442 -0.00450 -0.00454 -0.00462 -0.00430 -0.00439 -0.00006 0.00020 0.00002 0.00029 0.00015 0.00014 0.00007 0.00007 -0.00009 -0.00005 -0.00035 -0.00032 -0.00009 -0.00002 -0.00009 -0.00002 -0.00027 -0.00024 -0.00010 -0.00007 0.00019 0.00035 0.00002 0.00019 0.00006 0.00009 0.00002 0.00005 0.00003 0.00000 -0.00005 -0.00008 0.00009 0.00003 0.00006 0.00000 0.00006 0.00005 -0.00009 -0.00011 -0.00003 0.00001 0.00004 0.00007 -0.00005 -0.00008 -0.00004 -0.00007 -0.00005 0.00019 -0.00005 -0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00006 0.00015 -0.00007 -0.00009 0.00009 0.00014 -0.00012 -0.00017 0.00010 -0.00005 0.00006 -0.00006 0.00000 -0.00017 -0.00010 0.00018 0.00003 -0.00001 0.00007 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0.00004 -0.00002 -0.00011 0.00003 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00011 -0.00003 0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00002 -0.00028 0.00014 -0.00021 -0.00016 -0.00016 0.00001 -0.00008 0.00011 0.00011 0.00002 -0.00011 0.00012 0.00000 -0.00024 -0.00013 0.00012 0.00003 0.00008 0.00015 0.00002 0.00007 -0.00009 -0.00001 -0.00002 0.00003 0.00037 -0.00053 0.00015 -0.00003 0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00010 0.00001 0.00008 -0.00004 -0.00032 0.00037 -0.00006 0.00009 -0.00003 -0.00012 0.00016 -0.00003 -0.00009 -0.00008 0.00017 0.00046 0.00067 0.00049 -0.00239 -0.00272 0.00134 0.00129 0.00130 0.00103 0.00099 0.00100 0.00046 0.00016 0.00043 0.00079 0.00049 0.00076 -0.00382 -0.00403 -0.00383 -0.00404 -0.00369 -0.00390 -0.00025 -0.00014 -0.00005 0.00007 0.00031 0.00018 0.00011 -0.00002 -0.00004 -0.00012 -0.00015 -0.00023 -0.00009 -0.00009 0.00004 0.00004 -0.00043 -0.00036 -0.00010 -0.00003 0.00029 0.00083 -0.00004 0.00049 0.00005 -0.00004 0.00014 0.00004 0.00001 0.00011 0.00001 0.00011 0.00014 0.00008 0.00007 0.00001 0.00014 0.00019 -0.00039 -0.00034 -0.00008 -0.00004 -0.00002 0.00002 -0.00006 -0.00010 -0.00011 -0.00015 3.45245 3.57467 3.47715 2.80135 2.76677 1.94391 2.88277 2.09914 2.11126 2.67966 2.67860 2.08754 2.10450 2.66985 2.06986 2.67096 2.07391 2.67757 2.67540 2.67297 2.07112 2.67208 2.07092 2.07063 2.66976 2.06956 2.67123 2.07085 2.66153 2.06673 2.66069 2.06756 1.78417 2.00071 1.96940 1.96617 1.95559 1.86878 1.96957 1.91323 1.90162 1.85143 2.11474 2.09344 2.07472 1.96362 1.88834 1.79282 1.91120 2.00851 1.89290 2.10328 2.07588 2.10398 2.10678 2.08719 2.08921 2.04545 2.14149 2.09598 2.09938 2.09028 2.09353 2.09582 2.09192 2.09542 2.08635 2.09869 2.09813 2.09794 2.09965 2.08552 2.09355 2.08232 2.10711 2.07451 2.10297 2.10562 2.07885 2.10077 2.10346 2.07702 2.08086 2.12530 1.34308 -0.77059 -2.77021 2.65595 -0.51047 3.08039 0.98211 -1.04853 -0.92065 -3.01893 1.23361 -3.07163 -0.97109 1.16604 0.92784 3.02838 -1.11767 -0.61932 2.54854 1.45288 -1.66245 -2.81133 0.35653 -3.11044 0.04162 0.00516 -3.12596 3.10471 -0.03780 -0.01122 3.12946 0.00358 -3.13863 3.13453 -0.00768 0.00855 -3.14058 -3.13213 0.00192 3.11818 -0.03613 0.00073 3.12961 -3.13431 -0.01392 -0.01824 3.10215 -0.00635 3.14078 3.13586 -0.00018 0.00033 3.13638 -3.13370 0.00235 0.01342 3.14125 -3.11556 0.01227 0.02117 -3.13597 -3.09892 0.02712 3.13242 -0.01041 0.00461 -3.13822 3.13347 -0.00688 0.00745 -3.13290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.009469 0.002592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005644e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 6 9 4 6 20 5 18 19 7 8 21 22 10 23 11 24 13 14 12 25 12 26 27 15 28 16 29 17 30 17 31 1.8269 1.8914 1.84 1.4823 1.4641 1.0287 1.5255 1.1108 1.1172 1.418 1.4175 1.1047 1.1137 1.4128 1.0953 1.4134 1.0975 1.417 1.4157 1.4145 1.096 1.414 1.0959 1.0957 1.4127 1.0952 1.4135 1.0958 1.4085 1.0937 1.408 1.0941 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 6 3 3 3 5 5 18 4 4 7 2 2 2 3 3 21 5 5 10 5 5 11 2 2 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 6 20 20 5 18 19 18 19 19 7 8 8 3 21 22 21 22 22 10 23 23 11 24 24 13 14 14 12 25 25 12 26 26 11 27 27 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 102.2412 114.6245 112.8505 112.6621 112.0561 107.0726 112.8523 109.614 108.9482 106.0784 121.1723 119.9384 118.8723 112.5213 108.2011 102.7141 109.5022 115.0746 108.4465 120.508 118.9348 120.5545 120.71 119.5887 119.7013 117.1748 122.7284 120.082 120.2871 119.7608 119.9521 120.0819 119.8573 120.0594 119.5372 120.2476 120.2144 120.2087 120.3005 119.4868 119.9541 119.3265 120.7075 118.8646 120.486 120.6447 119.1163 120.3562 120.5214 119.0099 119.2291 121.7609 -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|-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|-DE/DX = 0.0|-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 9 9 9 6 6 6 6 6 20 20 20 4 4 4 20 20 20 3 3 18 18 19 19 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 2 2 14 14 2 2 13 13 7 7 25 25 8 8 26 26 9 9 28 28 9 9 29 29 13 13 30 30 14 14 31 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 21 22 13 14 5 18 19 5 18 19 2 21 22 2 21 22 7 8 7 8 7 8 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 15 28 15 28 16 29 16 29 11 27 11 27 10 27 10 27 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 76.9267 -44.1897 -158.7494 152.3116 -29.092 176.4168 56.1971 -60.1513 -52.8087 -173.0284 70.6233 -176.0177 -55.6483 66.7848 53.1162 173.4857 -64.0812 -35.2653 146.2515 83.4634 -95.0199 -160.8658 20.651 -178.2008 2.3927 0.2983 -179.1082 177.8686 -2.1762 -0.6494 179.3058 0.2074 -179.8236 179.6043 -0.4267 0.4952 -179.9369 -179.4599 0.108 178.6833 -2.0497 0.0479 179.3149 -179.5996 -0.8447 -1.0427 177.7122 -0.3671 179.956 179.664 -0.0129 0.0184 179.6954 -179.5486 0.1284 0.7605 179.9754 -178.5124 0.7024 1.2049 -179.6887 -177.5326 1.5738 179.4789 -0.5944 0.2653 -179.8079 179.5382 -0.3884 0.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.67449999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239204 0.000000 7.170690 2.668704 0.000000 8.112556 4.060645 1.500085 0.000000 8.835052 5.113511 2.465448 1.509154 0.000000 7.032527 1.825903 1.478992 2.469358 3.773729 0.000000 8.297984 5.452020 2.988109 2.523915 1.403195 4.444045 0.000000 10.233940 6.141714 3.590390 2.523775 1.402132 4.736038 2.426389 0.000000 4.482868 1.759194 3.367844 4.677612 5.674420 2.856687 5.675387 6.922859 0.000000 9.286804 6.691432 4.304725 3.807859 2.425446 5.775183 1.396829 2.798287 6.917616 0.000000 11.047746 7.265335 4.743160 3.808211 2.424754 6.003909 2.796846 1.398135 7.972413 2.420648 0.000000 10.624120 7.506427 5.034111 4.311370 2.802289 6.444900 2.423231 2.424300 7.972787 1.399023 1.398129 0.000000 3.990153 2.690878 4.734437 6.022223 7.068180 4.023805 7.055832 8.308345 1.399539 8.280384 9.369981 9.360217 0.000000 3.991410 2.766544 3.206262 4.322657 5.120714 3.241617 4.859085 6.476564 1.396741 6.054139 7.413624 7.235826 2.439803 0.000000 2.695087 4.002832 5.704873 6.900740 7.868407 5.167249 7.671891 9.187028 2.415515 8.842026 10.183054 10.031961 1.397989 2.816094 0.000000 2.695533 4.054462 4.512480 5.472862 6.171546 4.579774 5.710319 7.564491 2.413427 6.796510 8.412011 8.080601 2.814715 1.398585 2.447479 0.000000 1.727352 4.512263 5.587305 6.642928 7.458532 5.365338 7.069398 8.836666 2.755516 8.166456 9.734218 9.439946 2.404427 2.405161 1.397499 1.396782 0.000000 7.650668 4.427101 2.120581 1.116737 2.154773 2.836647 2.843531 3.224680 4.686321 4.150047 4.418920 4.792004 5.969017 4.152707 6.685565 5.119130 6.299684 0.000000 8.934793 4.387067 2.188755 1.112609 2.169370 2.638537 3.446706 2.613667 5.269642 4.594428 4.009557 4.820001 6.541388 5.139870 7.528821 6.341636 7.417191 1.782388 0.000000 7.690012 2.813870 1.030131 2.087620 2.544859 2.077266 2.998448 3.472062 3.765853 4.127360 4.484651 4.756416 5.106104 3.712976 6.141128 5.039820 6.087205 2.963037 2.639650 0.000000 6.674085 2.449628 2.131247 2.706230 4.157757 1.111171 4.808585 5.178693 2.931028 6.195389 6.487253 6.920879 3.968058 3.191806 4.959865 4.356238 5.092599 2.630055 2.853072 2.993155 0.000000 8.048062 2.379263 2.200277 2.844560 4.118248 1.112309 5.031613 4.794834 3.761962 6.292794 6.107494 6.755034 4.780847 4.320486 6.022810 5.660497 6.364725 3.388563 2.573287 2.508099 1.797207 0.000000 7.234378 4.990340 2.799864 2.722811 2.161186 4.192850 1.090274 3.412692 4.916542 2.162698 3.887101 3.413031 6.256139 3.948840 6.749991 4.684972 6.060069 2.801750 3.801208 2.974721 4.463306 4.981748 0.000000 10.784430 6.268116 3.870393 2.734955 2.166113 4.741655 3.415618 1.087944 7.230852 3.886206 2.154947 3.407091 8.576787 6.951919 9.549244 8.114847 9.320924 3.468452 2.355611 3.793079 5.161120 4.563599 4.315201 0.000000 9.125658 7.192913 4.995160 4.679314 3.411690 6.467449 2.156842 3.887236 7.214286 1.088951 3.407708 2.159914 8.520710 6.230419 8.943226 6.791779 8.153618 4.910744 5.558526 4.816141 6.863816 7.091233 2.489475 4.975152 0.000000 12.124001 8.123677 5.657760 4.679465 3.410514 6.827983 3.885620 2.157258 8.943967 3.407678 1.088774 2.158950 10.335642 8.449684 11.197322 9.478674 10.789686 5.311179 4.683898 5.354749 7.327671 6.796833 4.975873 2.477767 4.307422 0.000000 11.429083 8.503526 6.087492 5.399519 3.890449 7.508080 3.408957 3.410213 8.943220 2.160155 2.159700 1.088160 10.318517 8.169489 10.950553 8.949593 10.312553 5.857414 5.887261 5.755844 8.001212 7.810213 4.311808 4.304362 2.488021 2.487557 0.000000 4.853014 2.815942 5.239484 6.552866 7.667885 4.309185 7.790687 8.822403 2.172386 9.027639 9.931707 10.025951 1.091603 3.429629 2.158191 3.906297 3.396334 6.595329 6.928198 5.530496 4.325813 4.849852 7.075265 8.987055 9.334802 10.846279 10.998126 0.000000 4.860474 2.941480 2.426319 3.422190 4.075740 2.911966 3.764857 5.449347 2.171193 4.976453 6.345249 6.150909 3.432748 1.096180 3.912246 2.165197 3.402688 3.296656 4.350278 2.954391 2.978445 4.009845 2.866461 5.993393 5.203245 7.392467 7.092865 4.334978 0.000000 2.844703 4.856845 6.742942 7.944962 8.944852 6.107193 8.760670 10.253637 3.409419 9.924066 11.262437 11.116588 2.166823 3.905475 1.089445 3.431102 2.166360 7.720642 8.528076 7.161355 5.873773 6.888331 7.835603 10.588080 10.005885 12.270873 12.030486 2.494483 5.001630 0.000000 2.846029 4.931625 4.892123 5.647555 6.156525 5.212981 5.509458 7.556258 3.406610 6.476814 8.284624 7.817265 3.904120 2.166492 3.431336 1.089460 2.165892 5.189143 6.604768 5.433103 4.955946 6.321738 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22406 0.97422 1.01017 1.08557 0.92575 1.79504 1.79204 1.80202 0.22750 0.22770 0.22769 0.83043 0.79264 0.91089 0.77601 0.71297 0.96132 0.74100 1.22741 0.97700 1.00797 1.07034 0.84689 1.79499 1.80025 1.80283 0.21089 0.21048 0.21051 0.66327 0.72654 0.75367 0.40939 0.58332 0.72281 1.15951 0.83082 0.84592 0.76375 0.97731 1.10294 0.92817 0.20875 0.33637 0.14250 1.17431 0.81417 0.72881 0.69129 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AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470829 0.000000 7.339246 2.800419 0.000000 8.178929 4.176174 1.482329 0.000000 8.604337 5.279188 2.494551 1.525509 0.000000 7.176361 1.891395 1.464106 2.479817 3.824937 0.000000 7.873064 5.418907 2.927132 2.564622 1.418002 4.344024 0.000000 9.955916 6.529828 3.739548 2.548480 1.417474 4.970624 2.441524 0.000000 4.632572 1.840025 3.470045 4.734943 5.638482 2.904974 5.429285 7.023926 0.000000 8.651344 6.739567 4.309986 3.862160 2.457838 5.744895 1.412845 2.819796 6.671509 0.000000 10.582752 7.664811 4.901407 3.853357 2.460322 6.234817 2.824136 1.413388 8.025512 2.443813 0.000000 9.994779 7.759466 5.135182 4.371110 2.846070 6.564075 2.452053 2.449624 7.877506 1.414461 1.414029 0.000000 4.110438 2.788363 4.873848 6.141688 7.046346 4.180139 6.767440 8.437155 1.416963 7.952314 9.416710 9.206856 0.000000 4.114823 2.864763 3.248354 4.261896 4.926951 3.166482 4.528209 6.334763 1.415747 5.696024 7.217753 6.949907 2.454211 0.000000 2.795918 4.120155 5.830560 6.985204 7.748216 5.300846 7.293532 9.158648 2.453151 8.364688 10.034577 9.684767 1.412720 2.837406 0.000000 2.798590 4.171226 4.555289 5.399134 5.881955 4.537357 5.280124 7.262638 2.449670 6.258761 8.003526 7.570377 2.831862 1.413543 2.460441 0.000000 1.826928 4.644182 5.678108 6.650309 7.227775 5.421648 6.635176 8.622676 2.805647 7.598472 9.385439 8.934549 2.429113 2.432546 1.408454 1.407964 0.000000 7.760445 4.422969 2.097157 1.110825 2.167668 2.678731 3.034342 3.101428 4.690777 4.303927 4.351463 4.841290 6.044120 4.077831 6.761225 5.068163 6.326667 0.000000 9.162350 4.589477 2.175288 1.117247 2.163858 2.801685 3.447812 2.633243 5.462093 4.609281 4.038277 4.849562 6.838355 5.186726 7.796366 6.389077 7.581618 1.780338 0.000000 7.820787 2.940156 1.028668 2.107065 2.702323 2.088621 2.997768 3.832752 3.838705 4.241754 4.872553 5.043794 5.184385 3.768965 6.205290 5.082404 6.141715 2.983175 2.583282 0.000000 6.753931 2.470425 2.108049 2.705873 4.105078 1.104696 4.629628 5.245235 2.920198 6.038226 6.523543 6.862871 4.117915 2.985755 5.077291 4.199006 5.086195 2.428406 3.103612 2.986488 0.000000 8.191815 2.396839 2.183100 2.878058 4.291543 1.113678 5.048245 5.218934 3.799859 6.415585 6.553538 7.069988 4.941230 4.245618 6.162393 5.613370 6.419797 3.183575 2.752270 2.553765 1.799777 0.000000 6.850559 4.708232 2.609131 2.759815 2.171026 3.914823 1.095323 3.430533 4.491082 2.183862 3.919402 3.447344 5.779833 3.539315 6.248370 4.260744 5.589116 3.114006 3.794545 2.735962 4.179683 4.785268 0.000000 10.629233 6.773565 4.063822 2.745760 2.179439 5.080184 3.437120 1.097478 7.454167 3.917241 2.176984 3.441775 8.867909 6.890465 9.678638 7.899774 9.230644 3.239965 2.382876 4.207397 5.327494 5.112775 4.337091 0.000000 8.345877 7.121527 4.960706 4.738815 3.447812 6.361155 2.175913 3.915774 6.845091 1.095995 3.438145 2.179427 8.022458 5.805125 8.293111 6.176102 7.450778 5.124427 5.574303 4.849355 6.646970 7.127472 2.513715 5.013208 0.000000 11.649775 8.625030 5.854953 4.724753 3.450047 7.133014 3.920006 2.177352 9.067835 3.438833 1.095888 2.180103 10.467653 8.284662 11.108552 9.077015 10.463225 5.194409 4.719691 5.807070 7.416529 7.345459 5.015246 2.502744 4.346536 0.000000 10.684872 8.773406 6.200252 5.466803 3.941804 7.639329 3.445412 3.443556 8.832863 2.182383 2.181637 1.095734 10.129034 7.865523 10.540604 8.388723 9.734501 5.913874 5.923677 6.061112 7.941194 8.151970 4.354459 4.347371 2.513630 2.514372 0.000000 4.967908 2.894015 5.408359 6.734156 7.734769 4.534955 7.557302 9.092638 2.184746 8.773092 10.128643 9.990456 1.095183 3.448087 2.172171 3.926910 3.421578 6.708257 7.305252 5.626325 4.577530 5.095203 6.609566 9.447417 8.884948 11.157107 10.932195 0.000000 4.984708 3.006309 2.398609 3.264112 3.839374 2.710014 3.480271 5.245403 2.173671 4.706285 6.129720 5.910506 3.441944 1.095813 3.932668 2.186526 3.432560 3.130693 4.259135 2.998853 2.604858 3.822568 2.552255 5.826803 4.931048 7.192777 6.857452 4.347132 0.000000 2.926559 4.969344 6.881540 8.057137 8.838873 6.276826 8.372035 10.249573 3.446907 9.418885 11.123063 10.752482 2.181656 3.931070 1.093680 3.449544 2.179495 7.825275 8.841558 7.225145 6.050145 7.071933 7.318191 10.761110 9.304314 12.198708 11.591399 2.506700 5.026307 0.000000 2.929172 5.045596 4.894744 5.497927 5.759236 5.114422 5.032171 7.073244 3.443699 5.851474 7.678183 7.147786 3.925954 2.181377 3.449171 1.094118 2.178107 5.087306 6.552081 5.458460 4.717700 6.215516 4.075569 7.782060 5.689035 8.735989 7.893524 5.020996 2.526199 4.349420 0.000000 0.5761209 0.1545619 0.1263944 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8100 LenP2D= 25511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1453.47301749513 -1453.55026315626 -0.077245661129 -1453.73190291870 -0.181639762437 -1453.73294843618 -0.001045517486 -1453.74867337467 -0.015724938484 -1453.74965443420 -0.000981059533 -1453.74967879345 -0.000024359254 -1453.74968721434 -0.000008420887 -1453.74978606962 -0.000098855275 -1453.74978578352 0.000000286096 -1453.74978624870 -0.000000465183 -1453.74978640351 -0.000000154806 -1453.74978640751 -0.000000003998 -1453.74978640779 -0.000000000287 -1453.74978640784 -0.000000000050 -1453.74978640784 0.000000000001 -1453.74978641 16 1.449131944647e+03 -5.961954404106e+03 1.789670587513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14266184e+00 4.37443373e-01 -3.24853048e-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 17 16 7 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 0.030063719 -0.034872899 -0.005717054 0.000182581 0.042385433 0.018463618 -0.012102517 0.004637636 -0.013169872 0.007994916 -0.006847324 -0.004842903 0.005237954 0.007759050 -0.009000478 -0.006828956 -0.013017198 -0.006852386 0.007150639 -0.003619807 0.000504982 -0.001773954 0.003498316 -0.001717772 0.001031772 -0.004705279 -0.004141795 0.003431960 -0.008429978 0.005063949 -0.010710704 0.003326282 0.000956448 -0.007603973 -0.004899476 0.005389287 0.009230559 0.003531254 0.000370274 -0.009187622 -0.012390630 -0.000762844 0.005313054 0.003299231 0.001102256 -0.004183927 -0.002995794 -0.001294006 -0.013043255 0.015824043 0.002530597 -0.000143724 0.003564717 0.002336426 -0.001375763 0.002056476 0.001715232 0.001474612 0.000363184 0.002546215 -0.001251710 -0.000294660 0.004391357 -0.000957235 0.000016205 0.000934939 0.003493316 -0.000757678 -0.000662846 -0.000403113 0.004930772 -0.003166866 0.001051264 -0.004052580 0.002248980 -0.004677498 0.001518075 0.000405423 -0.003645238 -0.002536465 0.002726894 -0.000835593 0.002241610 -0.000342619 0.000321601 0.003652685 0.000597115 0.003098616 -0.000004668 -0.000430925 -0.000351782 -0.003180534 -0.000181622 0.042385433 0.008499670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1453.76405219026 -1453.76470092150 -0.000648731241 -1453.76470209245 -0.000001170948 -1453.76470318260 -0.000001090150 -1453.76490451099 -0.000201328393 -1453.76490461509 -0.000000104097 -1453.76490454872 0.000000066361 -1453.76490480530 -0.000000256574 -1453.76490481363 -0.000000008328 -1453.76490481384 -0.000000000217 -1453.76490481393 -0.000000000084 -1453.76490481389 0.000000000039 -1453.76490481 12 1.448246231804e+03 -5.934352485883e+03 1.776329018756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700078 -88.094073 -14.003770 -9.966168 -9.964910 -9.946182 -9.941507 -9.923437 -9.922367 -9.921799 -9.921794 -9.915961 -9.911604 -9.910755 -9.910451 -9.910011 -9.906926 -9.179098 -7.695319 -7.004819 -6.991135 -6.990842 -5.718696 -5.713472 -5.704530 -0.848343 -0.810201 -0.780563 -0.767585 -0.721561 -0.694950 -0.691682 -0.677991 -0.655642 -0.613428 -0.581183 -0.565324 -0.549372 -0.534337 -0.528430 -0.477740 -0.461734 -0.441552 -0.432595 -0.428765 -0.416509 -0.411597 -0.401307 -0.395374 -0.385710 -0.378381 -0.373349 -0.364713 -0.361059 -0.352274 -0.333778 -0.323794 -0.319631 -0.306549 -0.303576 -0.298938 -0.284351 -0.266502 -0.242711 -0.240089 -0.230490 -0.225970 -0.194044 -0.191137 -0.052247 -0.047487 -0.043333 -0.042880 -0.013376 0.001155 0.018537 0.064566 0.080664 0.085118 0.089053 0.099667 0.102391 0.112550 0.125090 0.128539 0.135230 0.141006 0.147041 0.152867 0.160717 0.161456 0.175737 0.181011 0.185534 0.195160 0.200090 0.209338 0.222337 0.233620 0.233865 0.255802 0.264455 0.268337 0.274913 0.284041 0.290835 0.301549 0.311371 0.320086 0.326625 0.332503 0.335807 0.341653 0.345894 0.351834 0.358918 0.359669 0.364514 0.369021 0.375271 0.389872 0.395786 0.398965 0.401986 0.405242 0.410869 0.413722 0.415202 0.419021 0.421114 0.430588 0.434750 0.440449 0.451026 0.471725 0.489811 0.495469 0.505908 0.510975 0.524921 0.572048 0.595251 0.600273 0.603824 0.608685 0.621432 0.624048 0.641707 0.652513 0.666873 0.688974 0.693991 0.697460 0.712338 0.729997 0.739903 0.771303 0.791228 0.802898 0.822941 0.866185 0.896373 0.902841 0.907591 0.932532 0.946317 0.960278 0.975265 0.980996 0.999721 1.017226 1.020751 1.044785 1.049481 1.070778 1.094756 1.104323 1.125358 1.149540 1.168996 1.191650 1.224149 1.284080 1.287597 1.316994 1.373242 1.427619 1.479903 1.539139 5.127122 5.151194 5.247524 5.877521 5.908645 5.912378 7.469015 8.802367 22.261522 22.311451 22.507442 22.514969 22.535947 22.550656 22.559514 22.608958 22.624274 22.650883 22.671124 22.682111 22.768173 22.777322 31.480552 191.725836 217.702195 137.016908 121.096041 22.048874 15.956775 15.958653 15.956114 15.958219 15.955146 15.954886 15.955617 15.955346 15.954562 15.955934 15.955007 15.955971 15.956314 15.954659 21.398071 18.392485 20.479118 20.497518 20.497498 17.452240 17.460631 17.472747 1.758151 1.830740 1.521354 2.240327 1.938038 1.788005 1.622560 1.608053 1.911372 1.797675 1.666410 1.474477 1.450579 1.486535 1.564797 1.148943 1.212816 1.386260 1.311064 1.388466 1.373948 1.368428 1.269342 1.238272 1.255881 1.266862 1.552777 1.381874 1.279615 1.133452 1.655383 1.259029 1.210082 1.486842 1.378630 1.643483 1.875949 2.376348 1.832217 1.151309 1.129974 1.210312 1.815166 1.675988 1.383110 1.589822 1.384975 1.393143 2.588082 2.077973 2.296767 1.395570 1.405875 1.245755 1.565264 1.222606 1.403814 1.278678 1.326698 1.159030 1.258456 1.268220 1.341396 1.345807 1.283294 1.403139 1.293359 1.233238 1.528917 1.250355 1.368275 1.022750 1.171517 1.372052 1.154485 1.498075 1.243693 1.402882 1.355836 1.270670 1.439710 1.482618 1.539308 1.592529 1.429873 1.513232 1.458102 1.537669 1.555470 2.013783 1.579815 1.794460 1.824775 1.677112 1.641606 1.691294 1.825388 1.994983 1.980607 1.910108 1.826456 1.828262 1.810325 2.236496 1.588682 2.202193 2.013717 1.885615 2.326429 1.680410 1.855738 1.751642 2.057408 2.524975 2.449345 2.375082 2.302834 2.873152 2.429265 2.429540 2.419412 3.276895 2.927466 1.960058 2.301815 3.072606 2.423548 2.522337 2.716247 2.527457 2.564934 2.522632 2.647400 2.735225 2.727984 2.912267 2.717311 2.923400 2.948083 3.028369 3.050130 3.019806 3.076879 2.905808 3.065145 2.901099 2.934450 2.816818 2.999695 2.906054 3.397515 2.723720 2.672568 2.563639 2.652640 2.668162 2.733633 2.701766 2.863670 2.688647 2.827095 3.059402 2.905123 3.543305 13.848462 13.879653 13.876668 16.519519 16.515554 16.581075 29.781157 34.853220 57.407709 57.408130 57.400331 57.403915 57.405727 57.406086 57.407686 57.401338 57.394476 57.386274 57.395158 57.395728 57.381768 57.382328 80.073053 495.284615 561.909253 1.448246231804D+03 PT2855.300S 2018-02-21T00:58:55.000+01:00 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 Cl S N 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 -0.019822 0.240447 -0.296043 -0.493646 0.434265 -0.657916 -0.357084 -0.461673 -0.245056 -0.226775 -0.219630 -0.243597 -0.249726 -0.142958 -0.200613 -0.218209 -0.140582 0.227485 0.198647 0.280478 0.269390 0.253972 0.252867 0.240755 0.231968 0.231027 0.234200 0.260632 0.303595 0.257938 0.255667 0.00000 -9.94618 -9.94151 -9.92344 -9.92237 -9.92180 -9.92179 -9.91596 -9.91160 -9.91075 -9.91045 -9.91001 -9.90693 -9.17910 -7.69532 -7.00482 -6.99113 -6.99084 -5.71870 -5.71347 -5.70453 -0.84834 -0.81020 -0.78056 -0.76758 -0.72156 -0.69495 -0.69168 -0.67799 -0.65564 -0.61343 -0.58118 -0.56532 -0.54937 -0.53434 -0.52843 -0.47774 -0.46173 -0.44155 -0.43260 -0.42876 -0.41651 -0.41160 -0.40131 -0.39537 -0.38571 -0.37838 -0.37335 -0.36471 -0.36106 -0.35227 -0.33378 -0.32379 -0.31963 -0.30655 -0.30358 -0.29894 -0.28435 -0.26650 -0.24271 -0.24009 -0.23049 -0.22597 -0.19404 -0.19114 -0.05225 -0.04749 -0.04333 -0.04288 -0.01338 0.00116 0.01854 0.06457 0.08066 0.08512 0.08905 0.09967 0.10239 0.11255 0.12509 0.12854 0.13523 0.14101 0.14704 0.15287 0.16072 0.16146 0.17574 0.18101 0.18553 0.19516 0.20009 0.20934 0.22234 0.23362 0.23386 0.25580 0.26445 0.26834 0.27491 0.28404 0.29083 0.30155 0.31137 0.32009 0.32662 0.33250 0.33581 0.34165 0.34589 0.35183 0.35892 0.35967 0.36451 0.36902 0.37527 0.38987 0.39579 0.39897 0.40199 0.40524 0.41087 0.41372 0.41520 0.41902 0.42111 0.43059 0.43475 0.44045 0.45103 0.47172 0.48981 0.49547 0.50591 0.51098 0.52492 0.57205 0.59525 0.60027 0.60382 0.60868 0.62143 0.62405 0.64171 0.65251 0.66687 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-2.84417 -1.22902 -0.76749 0.52392 -2.35733 -0.22899 -1.09006 -0.02489 -0.11729 0.04261 -0.00493 -0.09560 -0.03935 -0.02882 -0.25723 -0.07381 0.01293 -0.03232 -0.07867 0.01368 -0.00244 0.14424 -0.01586 -0.00238 0.00377 0.00718 -0.01283 -0.07187 0.06777 0.01294 -0.00774 -0.05255 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97452 1.01053 1.08685 0.92897 1.79708 1.78813 1.80236 0.22777 0.22846 0.22795 0.85101 0.73705 0.91188 0.85605 0.68780 0.98176 0.74105 1.22733 0.97809 1.00745 1.07771 0.86231 1.79362 1.79607 1.80554 0.21147 0.21135 0.21024 0.63991 0.66898 0.78509 0.44095 0.53413 0.80687 1.15935 0.83104 0.83203 0.73696 0.96401 1.14641 0.93948 0.16842 0.37678 0.14611 1.17431 0.81420 0.72961 0.67681 0.83749 0.91349 0.88998 0.10353 0.18420 0.15073 1.17441 0.81400 0.75635 0.40337 0.91200 0.84579 0.82031 -0.18193 -0.03259 0.06105 1.17438 0.81426 0.72322 0.79677 0.80058 0.92541 0.88280 0.12645 0.22614 0.18114 1.17439 0.81402 0.75167 0.55859 0.94795 0.84283 0.82148 0.20902 0.10288 0.15538 1.17439 0.81407 0.75154 0.55277 0.91406 0.86746 0.82969 0.07705 0.22092 0.22893 1.17445 0.81403 0.74473 0.63283 0.90494 0.86227 0.79793 0.02805 -0.00846 0.25464 1.17442 0.81413 0.75581 0.52152 0.91578 0.85976 0.82641 -0.02594 0.17549 0.20477 1.17442 0.81415 0.75614 0.51865 0.93803 0.84725 0.81656 0.15288 0.07261 0.13026 1.17442 0.81417 0.75586 0.52979 0.91996 0.85769 0.82392 0.03479 0.15237 0.17757 1.17439 0.81411 0.75472 0.52652 0.90407 0.93405 0.77233 -0.02294 0.14837 0.23500 1.17438 0.81404 0.75499 0.53306 0.96423 0.88745 0.76348 0.18537 -0.15890 0.22406 1.17439 0.81411 0.75520 0.51090 0.94824 0.89197 0.77361 0.17431 -0.06441 0.22687 1.17439 0.81408 0.75334 0.52507 0.89975 0.94240 0.77274 -0.05108 0.16203 0.23393 1.17451 0.81402 0.75158 0.63234 0.89398 0.80358 0.83485 -0.02186 -0.03646 0.24939 0.51142 0.25910 0.51344 0.27958 0.49833 0.22065 0.50967 0.22052 0.50984 0.23938 0.51365 0.22706 0.51619 0.25243 0.51589 0.25633 0.51603 0.25697 0.51574 0.25438 0.51325 0.23564 0.50618 0.19894 0.51134 0.23176 0.51149 0.23302 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 Cl S N 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 -0.066030 0.201817 -0.300614 -0.474360 0.427240 -0.651143 -0.378209 -0.430889 -0.205407 -0.222156 -0.220961 -0.240535 -0.240615 -0.142171 -0.205191 -0.226646 -0.095917 0.229483 0.206980 0.281023 0.269817 0.250777 0.259292 0.231376 0.227779 0.226998 0.229879 0.251109 0.294883 0.256900 0.255489 0.00000 -1.19925962e+00 6.61066796e-01 -2.79006196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0482 1.6803 -0.7092 3.5522 -111.4508 -114.3585 -115.7213 4.9634 1.9382 -5.7242 2.3927 -0.5150 -1.8778 4.9634 1.9382 -5.7242 -195.2977 -15.1752 14.6102 -80.8249 37.5974 16.7825 -58.9300 -8.3892 10.5870 16.1962 -7824.2558 -2144.1126 -427.8498 479.7377 366.3464 169.4438 69.8124 342.8818 83.7024 -1813.7071 -1535.0308 -412.9698 -50.2976 92.3955 70.5295 0 -1453.7649048 4.681E-9 2.049E-5 1.7789399,-0.3828749,-1.396065,3.690164,1.4409856,-4.2557816 C01 [X(C14H14Cl1N1S1)] -1.1992596 0.6610668 -0.2790062 @ -0.000005343 0.000010817 -0.000007960 0.000040486 -0.000037707 0.000065070 0.000019204 0.000007803 -0.000035467 0.000005524 0.000003421 0.000048880 -0.000010505 -0.000019624 0.000002369 -0.000078069 0.000004760 -0.000039210 -0.000005011 0.000001556 -0.000007044 0.000007069 0.000008389 -0.000011101 0.000066743 0.000038272 -0.000005014 0.000010790 -0.000001904 -0.000001750 -0.000000572 -0.000012512 0.000005657 -0.000008355 0.000010067 -0.000007405 -0.000042832 0.000034393 -0.000006727 -0.000024842 -0.000007692 0.000020383 0.000032054 -0.000048134 -0.000000737 -0.000011992 -0.000031300 -0.000007392 0.000001249 0.000032245 -0.000000675 -0.000004128 0.000002819 -0.000002270 0.000008680 0.000003815 -0.000004497 0.000000091 0.000001472 -0.000003001 0.000005414 0.000004889 0.000011821 0.000009460 -0.000003862 0.000011163 -0.000005242 -0.000006581 -0.000001628 0.000002951 0.000000099 0.000008007 -0.000005175 -0.000007045 -0.000009723 0.000003089 0.000000054 0.000001185 0.000002385 -0.000005266 -0.000009871 -0.000006676 -0.000008474 0.000003015 -0.000011828 0.000031747 -0.000008120 -0.000006899 -0.000009689 -0.000000079 0.000012279 0.000003172 -0.000007878 249.67449999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259509 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.67449999999985 0 1 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30003.inp" -scrdir="/scratch/" chk=000259509-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 000259509 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 35 32 14 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 34.9688527 31.9720718 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 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 0 2 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 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| 0.000179 0.000048 0.081443 0.030882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.0123182007 214 488 214 69 69 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 31 31 31 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 0 249.67449999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470829 0.000000 7.339246 2.800419 0.000000 8.178929 4.176174 1.482329 0.000000 8.604337 5.279188 2.494551 1.525509 0.000000 7.176362 1.891395 1.464107 2.479817 3.824938 0.000000 7.873065 5.418908 2.927132 2.564622 1.418002 4.344024 0.000000 9.955916 6.529828 3.739548 2.548480 1.417474 4.970624 2.441523 0.000000 4.632573 1.840025 3.470045 4.734943 5.638482 2.904974 5.429286 7.023926 0.000000 8.651344 6.739568 4.309987 3.862161 2.457839 5.744896 1.412845 2.819797 6.671509 0.000000 10.582752 7.664811 4.901407 3.853357 2.460322 6.234817 2.824136 1.413388 8.025512 2.443813 0.000000 9.994779 7.759466 5.135181 4.371110 2.846070 6.564075 2.452053 2.449625 7.877506 1.414461 1.414029 0.000000 4.110438 2.788363 4.873848 6.141688 7.046346 4.180139 6.767440 8.437154 1.416962 7.952314 9.416709 9.206856 0.000000 4.114823 2.864763 3.248354 4.261896 4.926951 3.166482 4.528209 6.334763 1.415747 5.696024 7.217753 6.949907 2.454211 0.000000 2.795918 4.120155 5.830561 6.985205 7.748216 5.300846 7.293533 9.158648 2.453151 8.364689 10.034577 9.684767 1.412720 2.837406 0.000000 2.798590 4.171226 4.555289 5.399134 5.881954 4.537357 5.280124 7.262638 2.449670 6.258760 8.003526 7.570377 2.831862 1.413543 2.460441 0.000000 1.826928 4.644182 5.678108 6.650309 7.227775 5.421648 6.635176 8.622676 2.805647 7.598472 9.385438 8.934549 2.429113 2.432546 1.408455 1.407964 0.000000 7.760446 4.422970 2.097157 1.110826 2.167668 2.678732 3.034342 3.101428 4.690778 4.303928 4.351463 4.841290 6.044120 4.077831 6.761225 5.068163 6.326666 0.000000 9.162350 4.589477 2.175288 1.117246 2.163857 2.801685 3.447811 2.633242 5.462093 4.609281 4.038276 4.849562 6.838355 5.186726 7.796366 6.389077 7.581617 1.780338 0.000000 7.820788 2.940157 1.028668 2.107064 2.702323 2.088621 2.997768 3.832752 3.838705 4.241755 4.872553 5.043794 5.184385 3.768965 6.205290 5.082404 6.141715 2.983176 2.583282 0.000000 6.753930 2.470425 2.108049 2.705874 4.105078 1.104696 4.629628 5.245235 2.920198 6.038226 6.523543 6.862871 4.117914 2.985754 5.077291 4.199006 5.086194 2.428406 3.103612 2.986488 0.000000 8.191815 2.396839 2.183100 2.878058 4.291543 1.113678 5.048245 5.218934 3.799859 6.415585 6.553538 7.069988 4.941230 4.245618 6.162393 5.613370 6.419797 3.183575 2.752270 2.553765 1.799778 0.000000 6.850560 4.708232 2.609131 2.759815 2.171026 3.914823 1.095323 3.430533 4.491083 2.183862 3.919402 3.447344 5.779833 3.539315 6.248370 4.260744 5.589116 3.114006 3.794545 2.735962 4.179683 4.785268 0.000000 10.629232 6.773565 4.063821 2.745760 2.179438 5.080184 3.437119 1.097478 7.454167 3.917241 2.176983 3.441774 8.867909 6.890464 9.678638 7.899773 9.230644 3.239964 2.382876 4.207397 5.327494 5.112775 4.337090 0.000000 8.345878 7.121529 4.960707 4.738816 3.447813 6.361155 2.175914 3.915774 6.845092 1.095995 3.438144 2.179427 8.022458 5.805126 8.293112 6.176102 7.450779 5.124428 5.574303 4.849356 6.646971 7.127472 2.513715 5.013208 0.000000 11.649775 8.625030 5.854953 4.724752 3.450046 7.133014 3.920005 2.177352 9.067835 3.438833 1.095888 2.180103 10.467652 8.284662 11.108552 9.077015 10.463225 5.194409 4.719690 5.807070 7.416529 7.345458 5.015246 2.502744 4.346536 0.000000 10.684872 8.773406 6.200251 5.466803 3.941804 7.639329 3.445412 3.443556 8.832863 2.182383 2.181637 1.095734 10.129033 7.865523 10.540604 8.388722 9.734501 5.913874 5.923676 6.061112 7.941194 8.151970 4.354458 4.347370 2.513629 2.514371 0.000000 4.967908 2.894014 5.408359 6.734156 7.734768 4.534954 7.557302 9.092638 2.184746 8.773092 10.128642 9.990455 1.095183 3.448086 2.172171 3.926910 3.421578 6.708257 7.305252 5.626325 4.577530 5.095203 6.609566 9.447416 8.884948 11.157106 10.932194 0.000000 4.984708 3.006309 2.398609 3.264112 3.839374 2.710014 3.480271 5.245403 2.173671 4.706286 6.129720 5.910505 3.441943 1.095813 3.932669 2.186526 3.432560 3.130693 4.259135 2.998853 2.604858 3.822568 2.552255 5.826802 4.931049 7.192777 6.857452 4.347131 0.000000 2.926559 4.969343 6.881540 8.057136 8.838873 6.276826 8.372035 10.249573 3.446907 9.418885 11.123063 10.752481 2.181656 3.931070 1.093679 3.449544 2.179496 7.825276 8.841558 7.225144 6.050145 7.071933 7.318191 10.761109 9.304314 12.198708 11.591399 2.506700 5.026306 0.000000 2.929173 5.045597 4.894744 5.497928 5.759236 5.114423 5.032171 7.073244 3.443700 5.851474 7.678183 7.147786 3.925955 2.181378 3.449171 1.094118 2.178108 5.087307 6.552081 5.458460 4.717700 6.215517 4.075569 7.782059 5.689036 8.735989 7.893523 5.020997 2.526199 4.349420 0.000000 C14H14ClNS 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 0 249.67449999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,13,14,4,6,5,17,9,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3/rA:31ClSNCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s1s15s16;s4;s4;s3;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5761209 0.1545619 0.1263944 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= 9591 NPrTT= 47368 LenC2= 8100 LenP2D= 25511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1453.50224988228 -1453.56411877064 -0.061868888356 -1453.74652075113 -0.182401980493 -1453.74991049683 -0.003389745700 -1453.76363425349 -0.013723756659 -1453.76492789218 -0.001293638687 -1453.76496232071 -0.000034428532 -1453.76497378932 -0.000011468614 -1453.76497175249 0.000002036827 -1453.76497135499 0.000000397509 -1453.76497196484 -0.000000609850 -1453.76497211686 -0.000000152027 -1453.76497213628 -0.000000019421 -1453.76497213647 -0.000000000190 -1453.76497213661 -0.000000000136 -1453.76497213660 0.000000000010 -1453.76497214 16 1.448245895288e+03 -5.934351848688e+03 1.776328663063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 4.19D+02 7.89D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 7.94D+01 1.28D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 5.79D-01 8.51D-02. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 2.53D-04 2.02D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 8.86D-08 3.25D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 9.56D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 1.90D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.847 14.680 196.434 11.370 5.963 102.145 418.437 32.933 381.001 32.337 9.895 180.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1854.900S 2018-02-21T01:06:47.000+01:00 -100.70007 -88.09408 -14.00378 -9.96617 -9.96492 -9.94618 -9.94151 -9.92344 -9.92237 -9.92181 -9.92180 -9.91596 -9.91161 -9.91076 -9.91046 -9.91002 -9.90693 -9.17909 -7.69533 -7.00482 -6.99113 -6.99084 -5.71870 -5.71348 -5.70454 -0.84835 -0.81020 -0.78057 -0.76759 -0.72156 -0.69495 -0.69168 -0.67799 -0.65564 -0.61343 -0.58118 -0.56533 -0.54938 -0.53434 -0.52843 -0.47775 -0.46174 -0.44155 -0.43260 -0.42877 -0.41651 -0.41160 -0.40131 -0.39538 -0.38571 -0.37838 -0.37335 -0.36471 -0.36106 -0.35228 -0.33378 -0.32380 -0.31963 -0.30655 -0.30358 -0.29894 -0.28435 -0.26651 -0.24271 -0.24009 -0.23049 -0.22597 -0.19405 -0.19114 -0.05225 -0.04748 -0.04334 -0.04289 -0.01338 0.00115 0.01853 0.06457 0.08066 0.08512 0.08905 0.09966 0.10239 0.11255 0.12508 0.12854 0.13523 0.14100 0.14704 0.15287 0.16072 0.16146 0.17573 0.18101 0.18553 0.19517 0.20010 0.20936 0.22235 0.23363 0.23386 0.25580 0.26445 0.26834 0.27489 0.28404 0.29084 0.30154 0.31137 0.32008 0.32663 0.33249 0.33581 0.34168 0.34590 0.35181 0.35891 0.35967 0.36452 0.36903 0.37528 0.38986 0.39573 0.39897 0.40197 0.40523 0.41087 0.41374 0.41520 0.41902 0.42110 0.43057 0.43474 0.44042 0.45102 0.47173 0.48980 0.49548 0.50589 0.51096 0.52491 0.57200 0.59524 0.60026 0.60381 0.60867 0.62141 0.62404 0.64171 0.65256 0.66685 0.68897 0.69397 0.69746 0.71233 0.72995 0.73989 0.77129 0.79121 0.80291 0.82294 0.86618 0.89638 0.90283 0.90759 0.93253 0.94633 0.96028 0.97526 0.98098 0.99972 1.01725 1.02075 1.04479 1.04948 1.07078 1.09481 1.10433 1.12538 1.14954 1.16900 1.19165 1.22415 1.28409 1.28759 1.31700 1.37325 1.42761 1.47991 1.53914 5.12714 5.15118 5.24752 5.87753 5.90865 5.91238 7.46901 8.80238 22.26152 22.31144 22.50743 22.51496 22.53594 22.55065 22.55951 22.60895 22.62427 22.65087 22.67112 22.68211 22.76817 22.77732 31.48055 191.72583 217.70220 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 Cl S N 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 -0.066034 0.201779 -0.300722 -0.474421 0.427133 -0.651099 -0.378135 -0.430870 -0.205341 -0.222218 -0.220976 -0.240450 -0.240566 -0.142230 -0.205168 -0.226638 -0.095905 0.229515 0.207013 0.281063 0.269819 0.250775 0.259287 0.231364 0.227819 0.227007 0.229843 0.251093 0.294894 0.256895 0.255474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C C C C C C C -0.066034 0.201779 -0.019659 -0.037893 0.427133 -0.130505 -0.118848 -0.199505 -0.205341 0.005601 0.006030 -0.010607 0.010527 0.152664 0.051727 0.028836 -0.095905 0.00000 1.21810981e+00 6.15763333e-01 3.00507628e-01 2.50846656e+02 1.46804708e+01 1.96434462e+02 1.13700427e+01 5.96314245e+00 1.02144993e+02 -0.0023 -0.0023 -0.0022 2.3562 6.0559 8.9558 15.0347 23.5068 33.1105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7984 23.4576 33.1053 46.8865 79.0874 92.8914 131.3410 165.9612 177.2025 225.0642 261.8775 270.9789 292.3199 311.5418 360.4243 404.8887 409.1650 433.7140 478.4008 487.4439 497.4258 576.7768 616.4628 620.8343 681.8753 694.0614 701.1403 710.4048 713.6040 748.0957 816.2705 818.4250 840.1519 857.9643 904.7974 920.3402 947.5742 964.6841 979.4576 981.6963 989.8488 991.5378 998.3390 1025.8842 1061.9787 1067.9061 1072.3755 1081.6798 1104.3190 1129.3140 1171.3885 1174.3489 1182.9517 1184.0882 1211.9423 1246.4100 1275.2779 1290.1855 1314.6274 1351.6948 1358.3197 1386.2522 1389.1143 1436.7163 1441.9103 1456.8387 1460.6866 1479.7408 1488.3357 1575.5498 1579.0186 1594.6756 1615.5277 2879.1261 2917.8187 2966.2336 3047.0233 3114.2190 3126.0414 3127.7633 3138.8190 3144.1107 3150.7669 3164.3093 3165.3586 3173.5235 3455.7008 5.4059 4.7234 3.8619 4.0643 5.4351 7.3279 3.8693 3.0612 4.5746 3.4731 4.0646 6.0614 7.4894 10.5851 4.8968 2.8411 3.0037 3.5723 3.2609 3.9400 6.7151 5.0056 6.4239 7.0632 2.2409 4.1810 2.3851 5.1002 1.8503 1.5202 1.6933 2.3929 1.3050 1.2471 1.4270 1.4646 1.3296 2.0589 1.3612 1.3777 5.5514 5.3798 1.3341 2.1676 2.2499 7.1966 1.8994 1.6380 1.3717 4.6513 1.0586 1.0706 1.1054 1.1299 2.5212 1.2474 1.1851 1.2421 1.3234 1.6805 4.2991 4.1638 3.9789 1.3824 1.7663 1.9102 1.1479 1.6344 1.3562 7.8858 6.1123 6.1359 6.1419 1.0696 1.0679 1.0882 1.0934 1.0874 1.0863 1.0918 1.0916 1.0894 1.0953 1.1013 1.0947 1.0964 1.0751 0.0007 0.0015 0.0025 0.0053 0.0200 0.0373 0.0393 0.0497 0.0846 0.1037 0.1642 0.2622 0.3771 0.6053 0.3748 0.2744 0.2963 0.3959 0.4397 0.5516 0.9789 0.9811 1.4384 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