Gaussian 09 GINC-KIMIK2078 CBGUSER 000277543 EM64L-G09RevD.01 20-Mar-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 254.47939999999988 0 1 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30972.inp" -scrdir="/scratch/" chk=000277543.chk nprocshared=4 mem=3GB #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 000277543 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 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 12 12 14 14 14 15 15 15 9 9 9 5 13 14 15 7 8 9 10 11 16 12 17 18 19 20 13 21 13 22 23 24 25 26 27 28 1.7657 1.7686 1.7581 1.3539 1.3095 1.4998 1.4938 1.5137 1.5158 1.5579 1.5339 1.3378 1.0901 1.3383 1.0906 1.0972 1.0988 1.0967 1.4824 1.0944 1.4725 1.0952 1.0997 1.1016 1.1057 1.1007 1.1072 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 14 7 7 7 8 8 9 6 6 11 6 6 12 1 1 1 2 2 3 6 6 6 18 18 19 7 7 13 8 8 13 4 4 11 5 5 5 23 23 24 5 5 5 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 8 9 10 9 10 10 11 16 16 12 17 17 2 3 6 3 6 6 18 19 20 19 20 20 13 21 21 13 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 128.4896 109.4487 121.2946 111.3091 112.4153 107.7344 109.5968 107.593 109.4502 110.0052 123.3188 115.6204 121.0492 123.3139 115.5301 121.1499 106.5928 107.7131 112.0704 107.5401 111.9483 110.7278 112.2991 110.2376 112.5116 106.9006 107.4663 107.1269 122.4235 121.6112 115.9647 122.5927 120.6261 116.7656 113.7086 130.7231 115.5678 113.8139 107.9486 110.0116 109.4522 107.8758 107.5677 113.8057 109.5727 109.3295 108.5994 108.4559 106.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 4 4 4 15 15 15 4 4 4 14 14 14 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 16 16 6 6 17 17 7 7 21 21 8 8 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 5 5 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 15 11 12 23 24 25 23 24 25 26 27 28 26 27 28 11 16 11 16 11 16 12 17 12 17 12 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 20 13 21 13 21 13 22 13 22 4 12 4 12 4 11 4 11 167.0923 35.3596 171.7706 -8.477 -82.3715 155.9202 38.8144 54.4338 -67.2745 175.6197 57.4994 -64.2932 178.9278 -73.4477 164.7598 47.9808 4.7214 -176.5069 123.0926 -58.1357 -117.2301 61.5416 -5.005 175.8905 -123.4595 57.436 117.0297 -62.0747 59.0952 178.8056 -61.2006 -179.4793 -59.7688 60.225 -60.3227 59.3878 179.3816 -58.0416 61.0417 -179.4499 178.2487 -62.6679 56.8404 60.2341 179.3174 -61.1743 0.0856 179.7733 -178.6216 1.0661 0.4506 178.9664 179.5063 -1.9778 174.9235 -4.8684 -4.7807 175.4274 -175.1545 4.5942 6.2759 -173.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8256 NPrTT= 39691 LenC2= 7244 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00085 0.00312 0.00610 0.00748 0.01087 0.01238 0.01363 0.01556 0.01803 0.01833 0.02136 0.02166 0.02572 0.05136 0.05422 0.05448 0.05835 0.05904 0.06932 0.07024 0.07393 0.07515 0.07778 0.08257 0.09240 0.13655 0.14464 0.15602 0.15791 0.15900 0.15976 0.15997 0.16003 0.16011 0.16033 0.16057 0.16169 0.16227 0.17073 0.17506 0.18651 0.20648 0.22160 0.23329 0.24459 0.25058 0.25282 0.26156 0.27080 0.28879 0.29269 0.29734 0.30162 0.30593 0.30979 0.32611 0.32930 0.33149 0.33454 0.33503 0.33593 0.33696 0.33796 0.33849 0.34049 0.34088 0.34203 0.34316 0.34707 0.34767 0.34812 0.35202 0.45722 0.53819 0.57898 0.60174 0.95523 RFO step: Lambda=-2.60530466D-07. 1 2 3 0.00138066 0.00000160 0.00000000 0.00000238 0.00000198 0.00000198 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 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 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 3.56370 3.57263 3.52811 2.56543 2.54724 2.78129 2.79014 2.88028 2.87953 2.98138 2.95519 2.57780 2.07034 2.58504 2.07204 2.08526 2.08369 2.08558 2.77250 2.07053 2.77928 2.06469 2.09075 2.09582 2.07647 2.09278 2.08951 2.08412 2.20227 1.99823 2.21896 2.04943 1.93852 1.90502 1.90813 1.90115 1.90388 1.90689 2.15110 2.02872 2.10314 2.17025 2.02129 2.09115 1.86438 1.87436 1.94739 1.87245 1.94871 1.95185 1.94083 1.88167 1.94684 1.89538 1.89874 1.89928 2.15363 2.10534 2.02419 2.12987 2.04854 2.10279 1.97610 2.28924 2.01652 1.93245 1.94502 1.88105 1.89330 1.90674 1.90489 1.96293 1.92707 1.89300 1.90263 1.88548 1.89098 3.12444 -0.21836 3.06475 -0.13563 -2.26841 1.90574 -0.18390 1.05365 -1.05538 3.13817 1.44931 -0.68016 -2.74965 -1.89864 2.25508 0.18558 -0.06653 3.05229 2.02989 -1.13448 -2.16838 0.95045 0.08834 -3.01929 -2.01038 1.16518 2.19270 -0.91493 1.04271 3.12769 -1.05715 -3.12121 -1.03623 1.06211 -1.04298 1.04200 3.14034 -1.00905 1.06688 -3.13208 -3.13194 -1.05601 1.02821 1.07472 -3.13254 -1.04832 -0.02420 3.12556 3.14109 0.00767 -0.01897 -3.09325 3.08738 0.01311 -3.09254 0.09809 0.04123 -3.05132 3.12547 -0.07601 -0.08550 2.99622 -0.00002 -0.00003 0.00001 -0.00009 0.00004 0.00004 0.00003 -0.00002 -0.00005 0.00010 -0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00023 -0.00003 0.00011 -0.00008 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00007 -0.00020 -0.00003 -0.00002 0.00013 -0.00005 -0.00004 0.00034 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00031 0.00007 0.00027 -0.00036 0.00002 -0.00001 0.00008 -0.00010 0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 -0.00007 -0.00005 0.00011 0.00003 -0.00003 -0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00015 0.00003 0.00006 0.00000 0.00013 -0.00003 -0.00002 -0.00003 -0.00005 0.00005 0.00017 -0.00018 -0.00001 0.00036 0.00054 0.00041 0.00020 0.00038 0.00025 -0.00004 -0.00011 -0.00010 0.00012 0.00005 0.00006 0.00025 0.00016 0.00013 0.00004 0.00011 0.00002 -0.00021 -0.00030 -0.00014 -0.00023 -0.00006 -0.00015 0.00018 0.00017 0.00015 0.00013 0.00012 0.00010 0.00012 0.00011 0.00009 -0.00051 -0.00047 -0.00051 -0.00062 -0.00058 -0.00062 -0.00051 -0.00047 -0.00051 -0.00006 -0.00008 0.00004 0.00001 -0.00003 -0.00022 0.00007 -0.00012 -0.00007 -0.00020 -0.00004 -0.00018 0.00007 0.00024 0.00027 0.00044 -0.00004 -0.00003 0.00006 -0.00019 0.00003 0.00009 0.00002 -0.00006 -0.00011 0.00027 -0.00015 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00009 0.00000 -0.00002 -0.00002 0.00005 -0.00008 -0.00003 0.00000 -0.00006 0.00000 0.00005 0.00022 0.00033 0.00002 0.00008 0.00001 0.00023 -0.00017 0.00009 -0.00025 -0.00003 0.00005 -0.00002 -0.00011 0.00008 0.00004 0.00004 0.00005 0.00005 -0.00013 -0.00015 0.00013 -0.00003 0.00010 0.00003 -0.00003 -0.00004 -0.00004 -0.00010 0.00002 0.00008 -0.00002 0.00002 -0.00002 0.00011 -0.00017 0.00009 0.00022 -0.00023 -0.00006 0.00011 -0.00005 0.00001 -0.00001 -0.00029 -0.00010 0.00015 0.00023 0.00003 -0.00125 0.00217 -0.00082 -0.00017 0.00394 0.00382 0.00397 0.00085 0.00072 0.00088 -0.00062 -0.00060 -0.00041 0.00291 0.00292 0.00312 -0.00094 -0.00080 -0.00109 -0.00095 -0.00125 -0.00111 0.00106 0.00087 0.00111 0.00092 0.00146 0.00127 0.00011 0.00010 -0.00009 0.00011 0.00010 -0.00008 -0.00003 -0.00004 -0.00022 0.00077 0.00078 0.00081 0.00047 0.00048 0.00052 0.00077 0.00078 0.00082 0.00036 0.00028 0.00021 0.00013 -0.00059 -0.00025 -0.00039 -0.00005 0.00076 0.00023 0.00084 0.00030 -0.00078 -0.00012 -0.00113 -0.00046 -0.00001 0.00001 0.00013 -0.00039 0.00000 0.00007 0.00015 -0.00011 -0.00015 0.00061 -0.00025 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00010 0.00000 0.00001 -0.00003 0.00007 -0.00005 -0.00001 0.00001 -0.00008 0.00000 0.00036 0.00031 0.00061 -0.00033 0.00010 0.00000 0.00031 -0.00027 0.00015 -0.00029 -0.00002 0.00006 -0.00003 -0.00011 0.00008 0.00004 0.00004 0.00007 0.00011 -0.00008 -0.00022 0.00009 0.00008 0.00013 0.00001 -0.00006 -0.00009 -0.00007 -0.00009 0.00000 0.00009 -0.00002 0.00000 0.00001 0.00013 -0.00018 0.00008 0.00019 -0.00019 -0.00002 -0.00005 -0.00001 0.00008 -0.00001 -0.00016 -0.00013 0.00014 0.00019 -0.00002 -0.00119 0.00233 -0.00099 -0.00018 0.00431 0.00436 0.00439 0.00104 0.00109 0.00112 -0.00066 -0.00071 -0.00051 0.00302 0.00297 0.00317 -0.00069 -0.00064 -0.00096 -0.00091 -0.00114 -0.00109 0.00085 0.00057 0.00097 0.00069 0.00139 0.00111 0.00029 0.00026 0.00006 0.00025 0.00022 0.00002 0.00010 0.00007 -0.00013 0.00026 0.00031 0.00031 -0.00015 -0.00010 -0.00010 0.00026 0.00031 0.00031 0.00031 0.00020 0.00025 0.00014 -0.00062 -0.00047 -0.00033 -0.00018 0.00069 0.00002 0.00080 0.00013 -0.00071 0.00013 -0.00086 -0.00003 3.56369 3.57265 3.52824 2.56504 2.54723 2.78136 2.79028 2.88017 2.87938 2.98199 2.95494 2.57784 2.07034 2.58505 2.07204 2.08526 2.08372 2.08561 2.77240 2.07053 2.77929 2.06466 2.09082 2.09577 2.07646 2.09279 2.08943 2.08412 2.20263 1.99854 2.21957 2.04910 1.93862 1.90501 1.90844 1.90088 1.90403 1.90660 2.15108 2.02877 2.10311 2.17014 2.02137 2.09118 1.86442 1.87444 1.94750 1.87237 1.94849 1.95194 1.94092 1.88180 1.94685 1.89532 1.89865 1.89921 2.15353 2.10534 2.02429 2.12986 2.04854 2.10280 1.97623 2.28907 2.01660 1.93265 1.94483 1.88103 1.89325 1.90673 1.90497 1.96292 1.92691 1.89286 1.90276 1.88567 1.89095 3.12325 -0.21603 3.06376 -0.13581 -2.26410 1.91010 -0.17950 1.05469 -1.05429 3.13929 1.44865 -0.68087 -2.75016 -1.89562 2.25805 0.18875 -0.06723 3.05165 2.02892 -1.13539 -2.16952 0.94936 0.08919 -3.01872 -2.00941 1.16587 2.19409 -0.91382 1.04300 3.12795 -1.05709 -3.12096 -1.03601 1.06213 -1.04288 1.04207 3.14021 -1.00879 1.06719 -3.13178 -3.13209 -1.05611 1.02811 1.07498 -3.13223 -1.04801 -0.02390 3.12576 3.14134 0.00782 -0.01959 -3.09372 3.08706 0.01293 -3.09185 0.09812 0.04202 -3.05120 3.12476 -0.07588 -0.08636 2.99619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000031 0.006144 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.068074e-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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 12 12 14 14 14 15 15 15 9 9 9 5 13 14 15 7 8 9 10 11 16 12 17 18 19 20 13 21 13 22 23 24 25 26 27 28 1.8858 1.8906 1.867 1.3576 1.3479 1.4718 1.4765 1.5242 1.5238 1.5777 1.5638 1.3641 1.0956 1.3679 1.0965 1.1035 1.1026 1.1036 1.4671 1.0957 1.4707 1.0926 1.1064 1.1091 1.0988 1.1075 1.1057 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 4 4 14 7 7 7 8 8 9 6 6 11 6 6 12 1 1 1 2 2 3 6 6 6 18 18 19 7 7 13 8 8 13 4 4 11 5 5 5 23 23 24 5 5 5 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 8 9 10 9 10 10 11 16 16 12 17 17 2 3 6 3 6 6 18 19 20 19 20 20 13 21 21 13 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 126.1807 114.4902 127.1371 117.4239 111.069 109.1495 109.3281 108.9277 109.0844 109.257 123.249 116.237 120.5011 124.3461 115.8116 119.814 106.8212 107.3931 111.5775 107.2837 111.6531 111.8327 111.2015 107.8119 111.5457 108.5975 108.7899 108.8206 123.3936 120.6271 115.9778 122.0328 117.3728 120.481 113.2221 131.1639 115.5381 110.7215 111.4413 107.7765 108.478 109.2482 109.1421 112.4676 110.413 108.4606 109.0125 108.03 108.345 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 13 13 5 5 4 4 4 15 15 15 4 4 4 14 14 14 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 16 16 6 6 17 17 7 7 21 21 8 8 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 5 5 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 15 11 12 23 24 25 23 24 25 26 27 28 26 27 28 11 16 11 16 11 16 12 17 12 17 12 17 1 2 3 1 2 3 1 2 3 18 19 20 18 19 20 18 19 20 13 21 13 21 13 22 13 22 4 12 4 12 4 11 4 179.0173 -12.511 175.5973 -7.7712 -129.9704 109.1908 -10.5364 60.3697 -60.469 179.8037 83.0395 -38.97 -157.5433 -108.7841 129.2064 10.6332 -3.8121 174.8833 116.304 -65.0007 -124.2388 54.4565 5.0615 -172.9925 -115.1861 66.7599 125.6323 -52.4216 59.7431 179.2036 -60.5704 -178.832 -59.3715 60.8546 -59.7581 59.7024 179.9284 -57.8142 61.1279 -179.4551 -179.4468 -60.5047 58.9122 61.5767 -179.4813 -60.0643 -1.3868 179.0815 179.9714 0.4396 -1.0869 -177.23 176.8939 0.7509 -177.1897 5.6203 2.3621 -174.8278 179.076 -4.3549 -4.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.47939999999988 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833516 0.000000 2.845583 2.844792 0.000000 6.512243 6.600074 5.113397 0.000000 7.662506 7.396763 5.970422 1.353936 0.000000 2.758908 2.759417 2.730678 4.260954 5.301954 0.000000 3.086735 4.084234 3.078016 3.583539 4.838831 1.513706 0.000000 4.083239 3.091677 3.064669 3.711381 4.443253 1.515788 2.517687 0.000000 1.765653 1.768562 1.758098 5.367349 6.358829 1.557868 2.480902 2.480331 0.000000 3.155986 3.144511 4.103300 5.231213 6.259311 1.533878 2.490295 2.489740 2.532728 0.000000 4.345698 5.100826 3.672321 2.339474 3.655784 2.511087 1.337766 2.842573 3.560598 3.528480 0.000000 5.099098 4.355129 3.666023 2.529592 3.117434 2.513324 2.844022 1.338264 3.562966 3.526896 2.499942 0.000000 5.310388 5.313840 4.030397 1.309473 2.398900 2.964077 2.472564 2.466194 4.095675 4.010751 1.482371 1.472485 0.000000 8.838494 8.810443 7.286924 2.331238 1.499769 6.553069 5.881994 5.833267 7.671912 7.411363 4.596804 4.533959 3.604983 0.000000 8.111961 7.344942 6.404256 2.483075 1.493787 5.529558 5.450436 4.367718 6.626986 6.321489 4.482375 3.087081 3.036121 2.471634 0.000000 2.687212 4.435564 3.464783 4.454803 5.765016 2.215110 1.090119 3.499807 2.770870 2.819274 2.117147 3.933216 3.469377 6.686484 6.477056 0.000000 4.431775 2.684589 3.434931 4.635892 5.182074 2.216290 3.498971 1.090595 2.763303 2.821367 3.931928 2.119030 3.462963 6.614648 4.841819 4.391681 0.000000 2.747973 3.527900 4.445117 5.920415 7.055640 2.198620 2.751898 3.464224 2.804296 1.097237 3.947237 4.468640 4.737171 8.126855 7.258869 2.636136 3.832435 0.000000 4.143972 4.142984 4.900630 4.895225 5.884554 2.173962 2.745397 2.757298 3.494469 1.098783 3.467905 3.474560 3.815551 6.916348 5.892603 3.166635 3.190682 1.764153 0.000000 3.558596 2.744971 4.446154 5.965261 6.859502 2.200806 3.465250 2.743973 2.814771 1.096665 4.465707 3.935325 4.726171 8.089907 6.713129 3.836422 2.630780 1.768878 1.766271 0.000000 4.950349 6.075281 4.398685 2.498942 3.830197 3.514190 2.126496 3.934543 4.440308 4.423467 1.094367 3.475965 2.194439 4.454665 4.919495 2.473699 5.024128 4.672015 4.292261 5.427052 0.000000 6.062374 4.942240 4.368707 2.822121 2.904869 3.510839 3.936911 2.117517 4.428093 4.420638 3.483355 1.095240 2.195522 4.363757 2.433038 5.026142 2.460588 5.428093 4.308757 4.653225 4.363988 0.000000 9.228694 9.199601 7.928056 2.834660 2.188746 6.835495 6.190163 6.143366 8.097786 7.488967 4.954488 4.894346 4.012614 1.099729 2.739267 6.971760 6.903798 8.196856 6.849632 8.158233 4.818325 4.737273 0.000000 9.675973 9.487478 7.897706 3.227292 2.116839 7.397892 6.806533 6.554045 8.430408 8.323406 5.533485 5.221788 4.453115 1.101574 2.753618 7.641390 7.248571 9.084639 7.868122 8.941384 5.418605 4.869692 1.797145 0.000000 8.721213 9.028535 7.264426 2.463005 2.146368 6.668919 5.774035 6.167947 7.723890 7.580990 4.439497 4.937290 3.760115 1.105714 3.429384 6.445704 7.055913 8.178416 7.132430 8.366540 4.046447 4.970550 1.782838 1.780827 0.000000 8.216547 7.446103 6.837888 2.842065 2.184077 5.520798 5.499558 4.411905 6.781909 6.056382 4.617652 3.255863 3.264234 2.886230 1.100678 6.504178 4.853322 6.997448 5.468187 6.420074 5.086453 2.712185 2.728459 3.343425 3.849971 0.000000 7.580194 6.528805 5.714789 2.823899 2.136707 5.034849 5.202442 3.713452 5.982304 5.905824 4.422132 2.524679 2.944926 3.414705 1.107228 6.276328 4.031453 6.898461 5.630074 6.175866 5.050960 1.613129 3.805239 3.653497 4.257372 1.793001 0.000000 9.146103 8.282705 7.286653 3.374455 2.129468 6.594789 6.516782 5.382919 7.629380 7.403650 5.508964 4.116509 4.074377 2.620125 1.101711 7.537141 5.771358 8.353466 6.973316 7.753733 5.866793 3.346784 2.893473 2.452620 3.671076 1.786906 1.773838 0.000000 0.9722920 0.2163861 0.2103427 -10.05752 -9.94977 -9.93599 -9.93411 -9.92373 -9.91196 -9.91017 -9.90021 -9.89952 -9.89283 -9.19660 -9.19637 -9.19183 -7.02248 -7.02230 -7.01799 -7.00806 -7.00795 -7.00780 -7.00770 -7.00324 -7.00294 -0.93678 -0.89779 -0.79705 -0.77373 -0.77170 -0.76471 -0.69859 -0.68724 -0.66232 -0.62502 -0.60160 -0.55538 -0.54237 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1.12549 1.13873 1.16531 1.18218 1.21537 1.23779 1.29659 1.33584 1.37102 1.42674 1.49713 1.53140 5.87817 5.87973 5.88812 5.89295 5.89599 5.91140 5.92267 5.92435 5.92528 8.62207 8.80914 8.83662 22.34764 22.48063 22.51983 22.54124 22.57095 22.60512 22.61271 22.67867 22.73959 22.78970 31.44670 31.57111 217.50678 217.71513 217.74789 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97461 1.01051 1.08884 0.89874 1.79214 1.80004 1.79632 0.22794 0.22716 0.22752 0.79154 0.89309 0.84561 0.69734 0.83939 0.75258 0.74384 1.22400 0.97460 1.01054 1.08833 0.89873 1.79911 1.80225 1.78715 0.22726 0.22695 0.22848 0.88136 0.92199 0.72629 0.84973 0.90271 0.54347 0.74385 1.22399 0.97466 1.01052 1.09119 0.89481 1.80190 1.78699 1.79945 0.22690 0.22845 0.22718 0.91839 0.72535 0.88651 0.87342 0.56482 0.82037 1.15974 0.83021 0.88985 0.73718 0.90740 0.87571 1.13617 -0.05006 0.24143 0.30129 1.15943 0.83085 0.84450 0.73522 0.90124 1.15156 0.93671 0.07934 0.36936 0.07628 1.17434 0.81390 0.72939 0.47714 0.84098 0.85799 0.89676 -0.01304 0.00336 0.00657 1.17436 0.81402 0.74686 0.47901 0.93903 0.80789 0.87129 0.05400 0.23169 0.06019 1.17438 0.81394 0.74899 0.50467 0.91382 0.78897 0.90258 0.01853 0.17815 0.17471 1.17463 0.81357 0.71255 0.96907 0.86759 0.84738 0.78775 0.22977 0.23997 0.23147 1.17422 0.81423 0.72436 0.69670 0.93407 0.86552 0.92236 0.22161 0.13849 0.19668 1.17443 0.81395 0.75667 0.54679 0.92183 0.77225 0.91297 0.09130 0.20230 0.16162 1.17437 0.81395 0.75447 0.49977 0.93816 0.80348 0.88694 0.09338 0.21981 0.07002 1.17430 0.81411 0.75990 0.38765 0.86579 0.84471 0.89650 -0.00358 0.15967 -0.00549 1.17431 0.81429 0.73994 0.67671 0.82194 0.93356 0.91724 0.11540 0.19582 0.20662 1.17427 0.81434 0.73578 0.70579 0.95686 0.95063 0.77965 0.20635 0.22619 0.09054 0.51617 0.22725 0.51603 0.22556 0.51053 0.25376 0.50979 0.24582 0.51121 0.25648 0.51245 0.23740 0.51963 0.29832 0.51419 0.26575 0.51380 0.26576 0.50707 0.23162 0.51083 0.25242 0.51646 0.24994 0.51147 0.25536 3.8887 -1.2332 1.9350 4.5151 -101.4212 -111.7560 -106.5398 5.6373 3.9175 1.9839 5.1511 -5.1837 0.0326 5.6373 3.9175 1.9839 314.4454 -70.9695 -48.9564 64.3770 -28.7934 -12.0708 68.6894 -22.7912 -15.1985 3.4542 -5270.9773 -734.3771 -845.0051 92.7084 236.3697 15.5835 -46.2895 201.8297 -21.2131 -1055.1786 -1040.9602 -265.1497 3.6153 85.6301 13.7147 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 0 254.47939999999988 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032167 0.000000 3.024395 3.026092 0.000000 6.577412 6.668405 4.930512 0.000000 7.695436 7.393366 5.718966 1.357567 0.000000 2.869453 2.874789 2.857553 4.343228 5.353797 0.000000 3.206777 4.233468 3.210677 3.634437 4.873829 1.524177 0.000000 4.225553 3.202319 3.209407 3.773068 4.474062 1.523783 2.512944 0.000000 1.885830 1.890556 1.866996 5.330336 6.276169 1.577678 2.527807 2.524006 0.000000 3.227103 3.231022 4.251110 5.475301 6.483074 1.563821 2.519215 2.515095 2.561641 0.000000 4.455391 5.225175 3.704832 2.351383 3.661400 2.542404 1.364112 2.835122 3.579316 3.627085 0.000000 5.231385 4.443992 3.696465 2.567056 3.121012 2.558367 2.860725 1.367944 3.580288 3.644600 2.485168 0.000000 5.386350 5.379735 3.931892 1.347941 2.412563 3.007847 2.493262 2.483657 4.061120 4.176828 1.467146 1.470734 0.000000 8.891749 8.810729 6.929013 2.380276 1.471796 6.681801 6.005103 5.910186 7.596375 7.790467 4.688733 4.570103 3.678076 0.000000 7.994665 7.129397 5.735998 2.538347 1.476477 5.573157 5.482735 4.387914 6.353732 6.709864 4.490593 3.080839 3.055956 2.519499 0.000000 2.855202 4.645395 3.688077 4.490365 5.793423 2.236034 1.095579 3.507956 2.886167 2.799739 2.139665 3.955433 3.484878 6.808868 6.510713 0.000000 4.637264 2.857048 3.709066 4.691299 5.202187 2.231400 3.504590 1.096477 2.890323 2.773425 3.928774 2.136589 3.475865 6.667401 4.847038 4.414340 0.000000 2.772308 3.632032 4.572168 6.130965 7.250568 2.216153 2.763789 3.485968 2.825672 1.103472 4.028702 4.565834 4.873483 8.488026 7.606414 2.593795 3.812805 0.000000 4.215414 4.212661 5.025430 5.207130 6.186644 2.171700 2.738499 2.728356 3.508667 1.102642 3.556704 3.575177 4.013822 7.433163 6.498277 3.090482 3.048179 1.791521 0.000000 3.609905 2.766888 4.568975 6.201945 7.075922 2.220634 3.491957 2.772846 2.818427 1.103642 4.552568 4.052595 4.880781 8.452486 7.091858 3.832710 2.580293 1.794494 1.794163 0.000000 5.051282 6.212810 4.446315 2.491937 3.841712 3.538840 2.141068 3.928829 4.469693 4.497582 1.095675 3.463666 2.182036 4.558750 4.939658 2.478378 5.021404 4.728376 4.352118 5.496186 0.000000 6.194769 4.989487 4.444830 2.914305 2.978886 3.523579 3.950169 2.106985 4.444869 4.463361 3.488235 1.092589 2.233164 4.430506 2.484920 5.043561 2.415552 5.465089 4.316802 4.689890 4.381073 0.000000 9.742386 9.485538 7.827260 3.182014 2.131331 7.364741 6.778618 6.474618 8.380255 8.354646 5.488195 5.117060 4.399397 1.106378 2.813482 7.612133 7.135111 9.109917 7.892596 8.963801 5.402944 4.801741 0.000000 9.268622 9.173316 7.061106 3.063307 2.142328 7.243989 6.582258 6.475744 7.975203 8.478106 5.290921 5.156283 4.305615 1.109058 2.826477 7.371156 7.214033 9.160786 8.230117 9.117404 5.143943 4.994235 1.797742 0.000000 8.762239 9.039093 7.068382 2.386714 2.088324 6.687633 5.791192 6.138308 7.654777 7.740101 4.429827 4.873810 3.724950 1.098822 3.426610 6.462096 7.006510 8.325843 7.343909 8.513923 4.059768 4.950297 1.798062 1.799068 0.000000 8.204824 7.092074 6.161188 3.056914 2.157822 5.579168 5.671375 4.253352 6.499140 6.515848 4.796044 3.023233 3.336920 3.202947 1.107450 6.732881 4.542974 7.489879 6.199102 6.797785 5.355820 2.169064 3.199407 3.715891 4.054785 0.000000 7.306270 6.313917 4.842089 2.773613 2.131065 5.063490 5.122255 3.881604 5.617337 6.323252 4.296842 2.719953 2.925364 3.308126 1.105722 6.161054 4.297024 7.208839 6.290680 6.641394 4.879565 2.205044 3.809042 3.422930 4.115525 1.801919 0.000000 8.977213 8.074671 6.562044 3.369842 2.104177 6.641132 6.516192 5.455073 7.340127 7.806428 5.473503 4.169282 4.080500 2.526369 1.102871 7.521682 5.864144 8.698572 7.599866 8.171118 5.817578 3.529024 2.628176 2.503995 3.593464 1.788530 1.790690 0.000000 0.8683811 0.2167656 0.2110510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 39691 LenC2= 7232 LenP2D= 22690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1877.22758207775 -1876.90255033453 0.325031743223 -1877.39293579307 -0.490385458540 -1877.47213628733 -0.079200494263 -1877.49355886086 -0.021422573534 -1877.50372566640 -0.010166805541 -1877.50484135088 -0.001115684472 -1877.50501951992 -0.000178169039 -1877.50508530630 -0.000065786383 -1877.50509462366 -0.000009317358 -1877.50533066384 -0.000236040187 -1877.50533022758 0.000000436269 -1877.50533088700 -0.000000659429 -1877.50533098047 -0.000000093461 -1877.50533124338 -0.000000262915 -1877.50533124774 -0.000000004363 -1877.50533124778 -0.000000000040 -1877.50533124774 0.000000000043 -1877.50533124780 -0.000000000054 -1877.50533125 19 1.872107991661e+03 -7.212223489311e+03 2.074853018492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52991311e+00 -4.85165390e-01 7.61279922e-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 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035762748 -0.025454808 -0.031663337 -0.020174548 0.008992992 0.049622383 0.018386715 0.044775164 -0.022630533 0.005019393 0.003248163 -0.026597301 0.025663918 -0.017607912 0.010084004 0.001901688 0.002199542 -0.000764564 -0.016711480 -0.005323029 0.003489852 -0.017974748 -0.005107099 0.004343850 0.020332745 -0.016902043 0.003652695 -0.001952466 -0.013123712 0.006063029 0.025983708 0.003232508 0.000591279 0.028188248 0.007766612 -0.005595919 -0.026001085 -0.006600187 0.002812231 -0.000965716 0.015830390 -0.007571300 -0.003082831 0.019448266 0.003885783 -0.001882490 -0.001330406 -0.003124943 -0.000124757 0.001248997 0.003692730 -0.003391943 -0.000919731 -0.004006244 0.004212628 0.000644937 -0.001153812 -0.001867724 0.002479609 0.004712228 0.001117334 -0.000940548 0.000115560 -0.009615071 -0.003056211 0.002552165 -0.000579967 -0.005422385 0.005087529 0.003118449 -0.000101566 0.001624468 -0.004042954 0.001013114 0.004913746 -0.001184782 -0.007316141 -0.000914311 0.009745154 -0.001303159 -0.001108240 0.001645329 -0.000371355 -0.002113028 0.049622383 0.013659451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1877.53467630879 -1877.53471865756 -0.000042348774 -1877.53471672523 0.000001932334 -1877.53471889102 -0.000002165789 -1877.53479323065 -0.000074339633 -1877.53479348176 -0.000000251107 -1877.53479262210 0.000000859657 -1877.53479364297 -0.000001020867 -1877.53479371011 -0.000000067141 -1877.53479371044 -0.000000000327 -1877.53479371057 -0.000000000131 -1877.53479371057 0.000000000001 -1877.53479371058 -0.000000000017 -1877.53479371 13 1.871132874088e+03 -7.154612960786e+03 2.046852866380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708401 -100.708323 -100.706663 -14.066745 -14.036109 -10.066700 -9.954875 -9.945212 -9.938194 -9.935154 -9.914519 -9.912120 -9.903305 -9.902043 -9.893590 -9.187204 -9.187116 -9.185428 -7.013426 -7.013286 -7.011940 -6.999071 -6.999027 -6.999005 -6.998948 -6.997218 -6.996963 -0.938191 -0.843851 -0.794408 -0.758564 -0.747677 -0.747074 -0.697825 -0.681517 -0.674839 -0.624760 -0.597872 -0.552503 -0.541496 -0.516250 -0.485749 -0.451803 -0.449190 -0.436601 -0.422150 -0.415756 -0.407697 -0.394491 -0.388383 -0.379257 -0.377525 -0.368367 -0.354114 -0.344695 -0.340983 -0.335406 -0.318329 -0.291896 -0.289814 -0.289383 -0.279537 -0.269161 -0.267207 -0.258307 -0.253006 -0.230270 -0.224736 -0.167674 -0.088599 -0.064010 -0.049625 -0.030914 -0.014229 0.055944 0.064827 0.073331 0.087980 0.101731 0.111918 0.118854 0.128699 0.133502 0.135373 0.147960 0.154335 0.156870 0.160086 0.166169 0.176177 0.177672 0.186499 0.199051 0.201308 0.208129 0.217092 0.237455 0.241341 0.249638 0.276960 0.285609 0.293586 0.297789 0.316528 0.319975 0.325153 0.334040 0.340773 0.342024 0.354649 0.377979 0.382666 0.387751 0.398151 0.400296 0.428102 0.434976 0.447001 0.451254 0.458792 0.476261 0.478242 0.488588 0.501896 0.519656 0.553057 0.576806 0.585134 0.594326 0.604437 0.617361 0.625027 0.633852 0.648373 0.661214 0.675783 0.689463 0.707373 0.709421 0.715705 0.744369 0.769350 0.781260 0.805361 0.814471 0.856768 0.867608 0.875769 0.902199 0.931230 0.943199 0.948374 0.981679 1.005083 1.021981 1.029322 1.041722 1.044443 1.051385 1.068217 1.100423 1.108005 1.131391 1.155799 1.160941 1.182862 1.208672 1.277294 1.312697 1.353391 1.447380 1.488568 1.506742 5.869422 5.872139 5.885647 5.902689 5.921417 5.921912 5.924898 5.928046 5.932969 8.604008 8.737096 8.782465 22.335389 22.465692 22.496403 22.540446 22.545872 22.603648 22.607193 22.665295 22.720766 22.772691 31.421766 31.547889 217.481999 217.619691 217.673455 137.016903 137.016908 137.016899 22.048845 22.046605 15.961983 15.959251 15.957266 15.955763 15.957430 15.954409 15.955069 15.954091 15.955603 15.956132 21.398179 21.398191 21.398235 20.478827 20.478915 20.478423 20.497583 20.497545 20.497733 20.497692 20.497828 20.498138 2.013287 2.106052 1.784797 1.775242 3.137487 3.132468 1.645099 1.623314 1.501324 1.591842 1.856396 1.723844 1.642185 1.644058 1.390869 1.475179 1.361274 1.071658 1.545837 1.745002 1.299385 1.693581 1.283754 1.249816 1.056889 1.300305 1.180569 1.235046 1.248276 1.307923 1.529712 1.759625 2.150952 2.113724 2.136378 1.815937 2.383677 2.218158 2.572756 1.348497 1.926411 1.657408 2.639666 2.186423 2.099510 2.572902 1.942784 1.601127 1.577824 1.229475 1.368984 1.296978 1.577015 1.246340 1.208349 0.973073 1.288320 1.387355 1.346390 1.356234 1.798143 1.459300 1.252985 1.320490 0.915123 1.416420 1.468451 1.169837 1.210926 1.052364 1.355333 2.050943 1.311602 1.240457 1.773200 1.812769 2.111875 1.863087 1.709241 1.741033 1.808515 2.162826 2.435086 2.000192 1.926815 1.775926 2.112202 1.987678 1.944369 1.549401 2.019067 1.988315 2.246109 2.262064 2.263464 1.766705 2.257571 2.075182 2.518513 2.907773 2.566802 2.604618 2.703467 2.265406 2.467894 2.308671 2.946737 2.438016 2.337206 2.763070 3.020576 2.635482 2.701741 2.757846 3.191779 3.149342 2.905170 2.587901 2.893114 3.099854 3.054769 3.214326 3.222702 2.784588 3.051634 3.249764 2.892996 3.020329 2.985454 2.895997 3.122827 2.766482 2.879557 2.719543 2.528806 2.847078 2.971645 3.004315 2.652691 2.737195 3.075948 3.168731 2.821389 3.613960 3.951922 3.098979 16.524867 16.526039 16.551312 16.523777 16.572670 16.565021 16.531214 16.524129 16.511745 34.768457 34.794221 34.825834 57.407881 57.398090 57.391476 57.398336 57.396733 57.403302 57.388964 57.396755 57.405098 57.390660 80.089068 80.047733 561.676559 561.827351 561.885254 1.871132874088D+03 PT3775S 2018-03-20T12:51:42.000+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 Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H H H 0.168779 0.163201 0.201257 -0.028941 -0.084494 0.212598 -0.178329 -0.218738 -0.873750 -0.688247 -0.354101 -0.254346 0.106433 -0.595832 -0.640411 0.256580 0.258407 0.235702 0.244386 0.232307 0.250148 0.182053 0.220061 0.220441 0.261316 0.236747 0.233601 0.233174 0.00000 -10.06670 -9.95487 -9.94521 -9.93819 -9.93515 -9.91452 -9.91212 -9.90330 -9.90204 -9.89359 -9.18720 -9.18712 -9.18543 -7.01343 -7.01329 -7.01194 -6.99907 -6.99903 -6.99901 -6.99895 -6.99722 -6.99696 -0.93819 -0.84385 -0.79441 -0.75856 -0.74768 -0.74707 -0.69783 -0.68152 -0.67484 -0.62476 -0.59787 -0.55250 -0.54150 -0.51625 -0.48575 -0.45180 -0.44919 -0.43660 -0.42215 -0.41576 -0.40770 -0.39449 -0.38838 -0.37926 -0.37752 -0.36837 -0.35411 -0.34469 -0.34098 -0.33541 -0.31833 -0.29190 -0.28981 -0.28938 -0.27954 -0.26916 -0.26721 -0.25831 -0.25301 -0.23027 -0.22474 -0.16767 -0.08860 -0.06401 -0.04963 -0.03091 -0.01423 0.05594 0.06483 0.07333 0.08798 0.10173 0.11192 0.11885 0.12870 0.13350 0.13537 0.14796 0.15434 0.15687 0.16009 0.16617 0.17618 0.17767 0.18650 0.19905 0.20131 0.20813 0.21709 0.23746 0.24134 0.24964 0.27696 0.28561 0.29359 0.29779 0.31653 0.31998 0.32515 0.33404 0.34077 0.34202 0.35465 0.37798 0.38267 0.38775 0.39815 0.40030 0.42810 0.43498 0.44700 0.45125 0.45879 0.47626 0.47824 0.48859 0.50190 0.51966 0.55306 0.57681 0.58513 0.59433 0.60444 0.61736 0.62503 0.63385 0.64837 0.66121 0.67578 0.68946 0.70737 0.70942 0.71571 0.74437 0.76935 0.78126 0.80536 0.81447 0.85677 0.86761 0.87577 0.90220 0.93123 0.94320 0.94837 0.98168 1.00508 1.02198 1.02932 1.04172 1.04444 1.05139 1.06822 1.10042 1.10801 1.13139 1.15580 1.16094 1.18286 1.20867 1.27729 1.31270 1.35339 1.44738 1.48857 1.50674 5.86942 5.87214 5.88565 5.90269 5.92142 5.92191 5.92490 5.92805 5.93297 8.60401 8.73710 8.78246 22.33539 22.46569 22.49640 22.54045 22.54587 22.60365 22.60719 22.66530 22.72077 22.77269 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0.64723 -1.28343 0.58411 0.61255 0.05648 0.32948 -0.78979 -0.57556 -0.64774 0.17577 0.46614 0.65922 -0.15467 -0.70722 -1.31108 -0.98033 0.15388 0.16432 0.08396 0.15097 1.19972 -1.04688 1.08491 0.61432 -0.97565 1.07192 0.42443 -0.10276 0.02249 -0.00388 0.01883 -0.00425 -0.01670 -0.00706 0.02428 0.02300 -0.04250 -0.04874 0.00326 0.04074 -0.00475 -0.02676 -0.12521 -0.03576 0.04732 -0.00579 0.02455 -0.01406 -0.05795 -0.06088 -0.00492 -0.00071 -0.01001 0.00065 0.00825 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97484 1.01100 1.09172 0.91109 1.79038 1.80199 1.79437 0.22862 0.22737 0.22819 0.76219 0.91354 0.81441 0.71616 0.92978 0.77266 0.74386 1.22398 0.97482 1.01103 1.09105 0.91136 1.79925 1.80195 1.78556 0.22772 0.22740 0.22917 0.87728 0.91278 0.69894 0.89061 0.93938 0.59713 0.74387 1.22397 0.97489 1.01086 1.09478 0.90469 1.79869 1.78756 1.80043 0.22765 0.22882 0.22749 0.87157 0.72669 0.89415 0.84680 0.65569 0.88541 1.15988 0.83011 0.89725 0.77007 0.88036 0.88115 1.10942 -0.03414 0.25761 0.28889 1.15920 0.83121 0.82571 0.67375 0.92838 1.13374 0.98353 0.08424 0.32843 0.12766 1.17440 0.81391 0.73101 0.51077 0.85248 0.82495 0.89256 0.01414 -0.00751 0.01791 1.17439 0.81408 0.74662 0.49753 0.93074 0.79821 0.86766 0.04823 0.24631 0.06447 1.17442 0.81399 0.74800 0.52411 0.90161 0.77234 0.91093 -0.00999 0.22074 0.15855 1.17516 0.81335 0.73589 0.95954 0.77348 0.81203 0.71202 0.19141 0.18772 0.20985 1.17427 0.81425 0.72548 0.70692 0.91620 0.85866 0.92508 0.19619 0.14645 0.20935 1.17444 0.81399 0.75702 0.55061 0.92188 0.76294 0.91439 0.07994 0.21773 0.15453 1.17439 0.81401 0.75331 0.53007 0.93698 0.77390 0.90233 0.07695 0.25491 0.05295 1.17431 0.81414 0.75798 0.39411 0.85470 0.84265 0.90173 -0.02861 0.20128 -0.02317 1.17428 0.81439 0.73986 0.68309 0.82694 0.95661 0.89982 0.10333 0.21634 0.18336 1.17426 0.81441 0.73642 0.70743 0.96737 0.89873 0.82458 0.22724 0.18929 0.11104 0.51377 0.23785 0.51418 0.23918 0.50790 0.25850 0.50819 0.25297 0.50816 0.26165 0.51208 0.24285 0.51935 0.25173 0.51155 0.26285 0.51077 0.26413 0.50802 0.22499 0.51069 0.25077 0.50852 0.23038 0.51154 0.25146 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 Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H H H 0.063843 0.056717 0.095985 -0.040606 -0.075846 0.175366 -0.188259 -0.214700 -0.570442 -0.672855 -0.347463 -0.269790 0.110863 -0.598022 -0.650755 0.248384 0.246635 0.233600 0.238834 0.230186 0.245072 0.228924 0.225599 0.225096 0.266993 0.238540 0.261102 0.236999 0.00000 2.11326080e+00 -2.59886375e-01 5.72630171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3714 -0.6606 1.4555 5.6041 -98.7148 -112.1113 -106.8618 11.5349 3.6010 0.8104 7.1811 -6.2153 -0.9658 11.5349 3.6010 0.8104 305.0207 -78.8196 -62.1772 63.9828 -22.4873 -23.5429 62.6348 -30.7346 -23.7984 3.7178 -5037.1215 -870.2823 -892.8638 211.9169 261.5205 100.7963 -68.0204 248.8788 -47.1953 -1040.9956 -1022.4015 -302.9155 -12.4355 89.7148 34.2995 0 -1877.5347937 3.368E-9 4.677E-5 5.3389923,-4.6209372,-0.7180551,8.5759477,2.6772858,0.6025427 C01 [X(C10H13Cl3N2)] 2.1132608 -0.2598864 0.5726302 @ 0.000004540 0.000014326 0.000024052 0.000023117 -0.000010501 -0.000013958 -0.000012596 0.000028138 0.000019831 0.000125827 0.000018659 0.000119845 -0.000193792 0.000013168 -0.000117766 0.000114353 -0.000158528 0.000006274 -0.000023315 0.000016167 0.000024856 -0.000043822 -0.000012868 -0.000002432 -0.000067497 0.000058519 -0.000016777 0.000003124 0.000096699 -0.000023999 0.000025950 0.000043183 -0.000014059 0.000001358 0.000031598 0.000010056 -0.000055178 -0.000067231 -0.000036168 0.000066302 -0.000001100 0.000000920 0.000081921 0.000007925 0.000097429 0.000010548 -0.000011958 0.000006158 0.000008689 -0.000022263 0.000000339 0.000006959 -0.000001622 0.000005631 -0.000005749 -0.000013424 0.000004989 -0.000006724 -0.000004860 0.000001806 -0.000007475 0.000005971 -0.000002553 -0.000032699 -0.000014494 -0.000012474 -0.000007168 -0.000002605 -0.000007760 -0.000016607 -0.000004619 -0.000002854 -0.000002796 0.000010772 -0.000002762 0.000008013 -0.000007066 -0.000028230 0.000003327 -0.000007568 -0.000023815 -0.000008610 -0.000004416 -0.000016579 254.47939999999988 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000277543 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.47939999999988 0 1 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31860.inp" -scrdir="/scratch/" chk=000277543-Freq.chk nprocshared=4 mem=3GB #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 000277543 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 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000215 0.000063 0.097451 0.031753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.345977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.0924135775 200 448 200 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 28 28 28 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 0 254.47939999999988 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032166 0.000000 3.024395 3.026092 0.000000 6.577411 6.668405 4.930512 0.000000 7.695435 7.393365 5.718966 1.357567 0.000000 2.869453 2.874788 2.857553 4.343228 5.353797 0.000000 3.206777 4.233468 3.210678 3.634437 4.873829 1.524178 0.000000 4.225553 3.202319 3.209407 3.773068 4.474061 1.523784 2.512944 0.000000 1.885830 1.890556 1.866997 5.330336 6.276169 1.577678 2.527808 2.524006 0.000000 3.227103 3.231022 4.251111 5.475301 6.483074 1.563822 2.519216 2.515095 2.561641 0.000000 4.455391 5.225175 3.704832 2.351383 3.661400 2.542404 1.364111 2.835122 3.579316 3.627085 0.000000 5.231385 4.443992 3.696465 2.567056 3.121011 2.558366 2.860725 1.367943 3.580288 3.644599 2.485168 0.000000 5.386350 5.379734 3.931892 1.347941 2.412563 3.007847 2.493262 2.483656 4.061120 4.176827 1.467146 1.470733 0.000000 8.891749 8.810729 6.929013 2.380277 1.471797 6.681802 6.005103 5.910186 7.596376 7.790467 4.688733 4.570103 3.678076 0.000000 7.994665 7.129397 5.735999 2.538347 1.476477 5.573157 5.482735 4.387914 6.353732 6.709864 4.490594 3.080839 3.055956 2.519499 0.000000 2.855203 4.645395 3.688077 4.490364 5.793422 2.236034 1.095579 3.507957 2.886168 2.799739 2.139665 3.955433 3.484878 6.808868 6.510713 0.000000 4.637264 2.857049 3.709067 4.691299 5.202186 2.231401 3.504591 1.096477 2.890323 2.773426 3.928775 2.136589 3.475865 6.667401 4.847037 4.414341 0.000000 2.772308 3.632031 4.572168 6.130965 7.250567 2.216153 2.763789 3.485968 2.825672 1.103473 4.028702 4.565834 4.873483 8.488026 7.606414 2.593795 3.812806 0.000000 4.215414 4.212660 5.025430 5.207130 6.186643 2.171700 2.738500 2.728356 3.508666 1.102641 3.556705 3.575177 4.013822 7.433163 6.498277 3.090483 3.048179 1.791521 0.000000 3.609905 2.766887 4.568974 6.201945 7.075922 2.220634 3.491957 2.772846 2.818426 1.103642 4.552568 4.052595 4.880780 8.452486 7.091858 3.832710 2.580294 1.794494 1.794163 0.000000 5.051282 6.212809 4.446315 2.491937 3.841712 3.538840 2.141067 3.928828 4.469693 4.497582 1.095675 3.463665 2.182036 4.558750 4.939658 2.478377 5.021403 4.728375 4.352118 5.496186 0.000000 6.194770 4.989488 4.444831 2.914305 2.978886 3.523580 3.950170 2.106985 4.444869 4.463362 3.488235 1.092589 2.233164 4.430506 2.484919 5.043561 2.415552 5.465089 4.316802 4.689891 4.381073 0.000000 9.742386 9.485539 7.827261 3.182015 2.131331 7.364742 6.778619 6.474618 8.380256 8.354646 5.488195 5.117061 4.399398 1.106378 2.813482 7.612133 7.135111 9.109918 7.892597 8.963802 5.402944 4.801741 0.000000 9.268622 9.173317 7.061106 3.063307 2.142328 7.243989 6.582258 6.475744 7.975204 8.478106 5.290922 5.156283 4.305616 1.109058 2.826478 7.371156 7.214033 9.160787 8.230117 9.117405 5.143944 4.994235 1.797742 0.000000 8.762239 9.039093 7.068382 2.386714 2.088324 6.687633 5.791191 6.138307 7.654778 7.740101 4.429827 4.873809 3.724951 1.098822 3.426610 6.462096 7.006510 8.325843 7.343909 8.513923 4.059768 4.950296 1.798062 1.799068 0.000000 8.204823 7.092075 6.161188 3.056914 2.157821 5.579168 5.671375 4.253352 6.499140 6.515848 4.796044 3.023233 3.336920 3.202947 1.107450 6.732881 4.542973 7.489879 6.199102 6.797785 5.355820 2.169064 3.199407 3.715891 4.054784 0.000000 7.306269 6.313917 4.842089 2.773613 2.131064 5.063489 5.122254 3.881603 5.617337 6.323252 4.296842 2.719952 2.925363 3.308126 1.105722 6.161053 4.297023 7.208839 6.290680 6.641393 4.879564 2.205044 3.809042 3.422930 4.115524 1.801919 0.000000 8.977213 8.074671 6.562044 3.369843 2.104178 6.641132 6.516192 5.455073 7.340127 7.806428 5.473503 4.169282 4.080500 2.526370 1.102871 7.521682 5.864144 8.698572 7.599866 8.171119 5.817579 3.529023 2.628177 2.503996 3.593464 1.788530 1.790690 0.000000 C10H13Cl3N2 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 0 254.47939999999988 AuxInfo=1/0/N:10,14,15,11,12,7,8,13,6,9,1,2,3,4,5/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:4.3,5.3,6.3,7.3,8.3,14.2/rA:28ClClClN2NCC3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s1s2s3s6;s6;s7;s8;s4s11s12;s5;s5;s7;s8;s10;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8683811 0.2167656 0.2110510 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= 8256 NPrTT= 39691 LenC2= 7232 LenP2D= 22690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.33D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1877.23859174051 -1877.22953037583 0.009061364682 -1877.37219672929 -0.142666353464 -1876.99533839884 0.376858330458 -1877.47826791771 -0.482929518872 -1877.50635289476 -0.028084977048 -1877.53002587112 -0.023672976359 -1877.53431823180 -0.004292360682 -1877.53457849675 -0.000260264953 -1877.53462103744 -0.000042540691 -1877.53463499153 -0.000013954089 -1877.53463710639 -0.000002114861 -1877.53476677219 -0.000129665799 -1877.53476671318 0.000000059011 -1877.53476677872 -0.000000065538 -1877.53476716057 -0.000000381849 -1877.53476732440 -0.000000163838 -1877.53476733384 -0.000000009441 -1877.53476733391 -0.000000000061 -1877.53476733394 -0.000000000031 -1877.53476733396 -0.000000000021 -1877.53476733 21 1.871133190758e+03 -7.154613333247e+03 2.046852961578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083709. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.04D-14 1.15D-09 XBig12= 1.42D+03 3.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.04D-14 1.15D-09 XBig12= 7.02D+02 6.94D+00. 84 vectors produced by pass 2 Test12= 1.04D-14 1.15D-09 XBig12= 2.06D+00 1.64D-01. 84 vectors produced by pass 3 Test12= 1.04D-14 1.15D-09 XBig12= 1.91D-03 3.66D-03. 59 vectors produced by pass 4 Test12= 1.04D-14 1.15D-09 XBig12= 4.29D-07 5.81D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.15D-09 XBig12= 3.86D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.15D-09 XBig12= 3.96D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.870 12.941 136.650 -23.561 7.663 114.174 675.631 26.704 253.982 -89.496 24.420 202.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.200S 2018-03-20T12:58:00.000+01:00 -100.70841 -100.70832 -100.70666 -14.06674 -14.03610 -10.06670 -9.95487 -9.94521 -9.93819 -9.93516 -9.91451 -9.91211 -9.90330 -9.90204 -9.89359 -9.18721 -9.18711 -9.18542 -7.01343 -7.01328 -7.01194 -6.99908 -6.99902 -6.99902 -6.99894 -6.99721 -6.99696 -0.93819 -0.84385 -0.79441 -0.75856 -0.74768 -0.74707 -0.69782 -0.68152 -0.67484 -0.62476 -0.59787 -0.55250 -0.54149 -0.51625 -0.48575 -0.45180 -0.44919 -0.43660 -0.42215 -0.41575 -0.40769 -0.39449 -0.38838 -0.37925 -0.37753 -0.36837 -0.35412 -0.34469 -0.34098 -0.33540 -0.31833 -0.29190 -0.28981 -0.28938 -0.27954 -0.26916 -0.26721 -0.25831 -0.25301 -0.23027 -0.22473 -0.16767 -0.08860 -0.06401 -0.04962 -0.03091 -0.01423 0.05595 0.06483 0.07333 0.08799 0.10173 0.11192 0.11886 0.12870 0.13349 0.13538 0.14796 0.15434 0.15688 0.16010 0.16617 0.17618 0.17769 0.18648 0.19905 0.20131 0.20814 0.21709 0.23746 0.24134 0.24964 0.27695 0.28562 0.29360 0.29781 0.31654 0.31999 0.32518 0.33406 0.34078 0.34203 0.35465 0.37800 0.38267 0.38780 0.39819 0.40029 0.42810 0.43501 0.44703 0.45130 0.45880 0.47626 0.47825 0.48858 0.50194 0.51969 0.55305 0.57680 0.58512 0.59434 0.60444 0.61738 0.62504 0.63384 0.64837 0.66122 0.67577 0.68946 0.70736 0.70942 0.71572 0.74437 0.76936 0.78126 0.80535 0.81447 0.85681 0.86762 0.87577 0.90220 0.93123 0.94320 0.94838 0.98171 1.00508 1.02198 1.02932 1.04173 1.04444 1.05139 1.06823 1.10042 1.10802 1.13140 1.15581 1.16097 1.18287 1.20868 1.27729 1.31270 1.35339 1.44738 1.48857 1.50674 5.86941 5.87213 5.88564 5.90272 5.92143 5.92191 5.92490 5.92804 5.93297 8.60401 8.73709 8.78246 22.33540 22.46570 22.49641 22.54045 22.54588 22.60365 22.60720 22.66530 22.72077 22.77270 31.42177 31.54789 217.48200 217.61969 217.67346 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 Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H H H 0.063842 0.056624 0.095930 -0.040664 -0.075864 0.175255 -0.188254 -0.214717 -0.570221 -0.672763 -0.347475 -0.269788 0.111027 -0.598072 -0.650702 0.248401 0.246605 0.233574 0.238807 0.230163 0.245078 0.228902 0.225612 0.225117 0.267000 0.238519 0.261072 0.236991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl N N C C C C C C C C C C 0.063842 0.056624 0.095930 -0.040664 -0.075864 0.175255 0.060147 0.031888 -0.570221 0.029781 -0.102397 -0.040886 0.111027 0.119657 0.085881 0.00000 2.05112105e+00 4.92381159e-01 6.42028137e-01 2.88870148e+02 1.29408392e+01 1.36650166e+02 -2.35613005e+01 7.66265098e+00 1.14174260e+02 -7.3284 0.0009 0.0010 0.0019 4.8863 7.2995 16.5081 38.0131 53.0130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3970 37.9039 52.9596 65.2727 129.6888 154.2475 159.4804 180.6072 194.2709 202.0750 225.4880 235.5967 258.9842 261.1264 278.5262 291.9627 310.1397 349.7550 369.5279 372.8205 403.4079 448.7010 474.9788 493.4327 587.6405 608.6938 653.7462 688.2740 717.2949 750.9023 762.0630 765.9911 798.6154 840.6764 895.8085 937.1738 947.8885 959.7365 975.0675 1031.6851 1052.6792 1071.7327 1080.8887 1111.1310 1114.1223 1119.5459 1206.5029 1243.0516 1268.8351 1285.7180 1305.0196 1371.4400 1382.1282 1401.8367 1417.0040 1428.1999 1464.3144 1464.7098 1470.7643 1474.2355 1478.0103 1489.2449 1539.4792 1595.6458 1652.9725 2954.2986 2961.7628 2997.0934 3034.7158 3045.5712 3089.9031 3102.7122 3106.6500 3126.8660 3130.7269 3135.2706 3158.9481 3179.1599 4.3880 2.9709 9.5132 1.6555 3.3552 5.3759 3.2008 7.0798 1.7626 2.0512 1.9732 2.7932 9.2199 3.2298 3.6402 2.6878 2.9966 8.0577 4.2804 3.4050 4.6290 2.8702 3.4864 3.4176 6.1296 5.2269 4.0001 7.6108 8.2112 4.0113 4.2340 1.6747 1.8346 4.7817 2.7278 3.2655 1.5170 1.3173 1.2871 1.5788 2.3437 4.1512 1.2399 2.2047 1.4815 1.3316 1.1504 3.3310 2.0354 2.2423 1.9882 1.2514 2.2137 1.7340 1.1422 1.2486 1.0536 1.0538 1.0548 1.0661 1.0731 1.0881 4.5447 8.2647 7.2507 1.0380 1.0372 1.0339 1.0986 1.0998 1.0998 1.1005 1.1005 1.0870 1.0854 1.0966 1.0981 1.0931 0.0007 0.0025 0.0157 0.0042 0.0332 0.0754 0.0480 0.1361 0.0392 0.0494 0.0591 0.0913 0.3644 0.1298 0.1664 0.1350 0.1698 0.5808 0.3444 0.2788 0.4438 0.3405 0.4634 0.4903 1.2471 1.1410 1.0072 2.1242 2.4892 1.3326 1.4487 0.5789 0.6894 1.9911 1.2897 1.6898 0.8030 0.7149 0.7210 0.9901 1.5302 2.8093 0.8535 1.6037 1.0835 0.9833 0.9866 3.0325 1.9307 2.1839 1.9950 1.3867 2.4915 2.0076 1.3512 1.5005 1.3310 1.3320 1.3444 1.3652 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