Gaussian 09 GINC-KIMIK2124 CBGUSER 000034957 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 400.86249999999984 0 1 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1377.inp" -scrdir="/scratch/" chk=000034957.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000034957 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 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 19 19 20 20 21 17 17 17 18 18 18 11 12 22 11 13 11 14 13 14 15 16 18 17 19 23 20 24 21 25 21 26 27 1.8106 1.8086 1.8099 1.8107 1.8086 1.81 1.4085 1.4104 1.0155 1.3442 1.3428 1.3442 1.3428 1.3429 1.3428 1.395 1.395 1.4906 1.4905 1.3948 1.0871 1.3949 1.0847 1.3948 1.086 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 11 11 13 7 7 8 7 7 15 8 8 10 9 9 10 12 12 19 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 15 15 21 16 16 21 19 19 20 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 12 22 22 13 14 14 8 9 9 15 16 16 10 18 18 10 17 17 19 23 23 20 24 24 2 3 14 3 14 14 5 6 13 6 13 13 21 25 25 21 26 26 20 27 27 132.6243 112.5832 114.3329 113.4915 113.4941 113.3705 116.8028 116.8092 126.388 120.0157 119.9962 119.988 126.6278 116.6871 116.6851 126.628 116.6874 116.6846 120.011 120.7075 119.2815 119.999 122.4621 117.4774 105.5596 107.8664 110.8407 105.7722 115.7445 110.6155 105.5575 107.867 110.8382 105.7763 115.7416 110.6188 119.9936 120.0126 119.9938 120.0 120.026 119.971 120.0083 119.9963 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 22 11 11 22 22 13 13 11 11 14 14 11 11 14 14 13 13 7 7 16 16 7 7 15 15 8 8 8 10 10 10 9 9 9 10 10 10 12 12 23 23 12 12 24 24 15 15 25 25 16 16 26 26 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 11 12 12 12 12 11 11 13 13 11 11 14 14 13 13 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 9 8 9 15 16 15 16 7 9 10 18 7 8 10 17 8 18 9 17 19 23 19 23 20 24 20 24 4 5 6 4 5 6 1 2 3 1 2 3 21 25 21 25 21 26 21 26 20 27 20 27 19 27 19 27 -179.9498 0.0537 -8.3538 171.6497 149.9488 -30.0341 -21.5341 158.483 -179.9813 0.0148 -0.0077 179.9921 179.9737 -0.0225 0.0247 -179.9843 0.0095 -179.9903 -0.0188 179.9902 -179.9686 -0.0308 0.0143 179.9521 179.9806 -2.9424 -0.0023 177.0747 -120.0011 0.139 120.3978 59.9988 -179.8611 -59.6024 -119.9945 0.1526 120.4056 59.9974 -179.8556 -59.6025 -0.0149 -179.9889 -179.9535 0.0724 -0.0091 179.3558 -177.2293 2.1355 0.0034 -179.8448 179.9775 0.1292 0.0085 179.8568 -179.3567 0.4916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10286 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.55D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00277 0.00575 0.01518 0.01758 0.01980 0.02126 0.02155 0.02157 0.02157 0.02158 0.02180 0.02190 0.02288 0.02320 0.02363 0.02454 0.02685 0.02816 0.04743 0.10664 0.10961 0.11799 0.11942 0.15326 0.15960 0.16001 0.16004 0.16010 0.16050 0.20721 0.21698 0.22010 0.22168 0.22718 0.23321 0.24282 0.24909 0.24999 0.25000 0.25002 0.25020 0.25038 0.25112 0.25174 0.25312 0.25363 0.25425 0.25727 0.26363 0.27378 0.29672 0.33375 0.34757 0.35165 0.35212 0.35265 0.35277 0.35631 0.38471 0.42119 0.42330 0.43304 0.45098 0.46178 0.46421 0.46513 0.46874 0.47483 0.51885 0.52768 0.53754 0.55519 0.57310 0.61655 RFO step: Lambda=-6.72776545D-08. 1 2 3 0.00180135 0.00000219 0.00000000 0.00000205 0.00000014 0.00000014 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.52760 3.49440 3.50635 3.52801 3.48554 3.51260 2.58055 2.69465 1.93828 2.62615 2.53986 2.60126 2.55539 2.58938 2.57052 2.68650 2.68252 2.89817 2.90244 2.66095 2.07436 2.66722 2.06147 2.67335 2.06934 2.67106 2.06996 2.06894 2.29674 1.95733 2.02911 2.00840 2.00347 1.99205 1.99615 2.12601 2.16103 2.02650 2.16106 2.09562 2.19658 2.07141 2.01509 2.20481 2.06109 2.01708 2.09687 2.09453 2.09179 2.07660 2.09204 2.11455 1.89736 1.90612 1.88331 1.89698 1.96486 1.91450 1.90031 1.90419 1.88483 1.90036 1.96581 1.90756 2.09736 2.08664 2.09919 2.11645 2.07449 2.09225 2.08347 2.09863 2.10108 -3.13931 0.00282 0.00121 -3.13985 -3.13943 0.00323 0.00328 -3.13726 3.13979 -0.00235 0.00592 3.13130 3.13762 -0.00339 0.00666 3.12510 -0.00321 -3.12905 -0.00365 -3.12260 -3.13951 0.00170 0.00107 -3.14091 3.13910 -0.00268 -0.00139 3.14002 -2.00651 0.09253 2.20721 1.12053 -3.06362 -0.94893 -1.95004 0.14371 2.25833 1.17087 -3.01856 -0.90394 -0.00003 3.14148 -3.14123 0.00027 0.00071 -3.14107 -3.14070 0.00071 -0.00066 3.14127 3.14102 -0.00024 0.00031 3.14157 -3.14109 0.00016 0.00005 0.00004 -0.00001 -0.00003 0.00004 0.00005 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00003 -0.00025 0.00025 -0.00014 -0.00001 0.00008 0.00000 0.00001 0.00013 -0.00007 -0.00038 0.00027 0.00018 -0.00019 -0.00004 0.00003 -0.00003 0.00000 0.00006 0.00002 0.00003 0.00000 0.00000 0.00002 0.00009 0.00000 0.00003 -0.00002 -0.00013 0.00015 0.00005 0.00009 0.00013 -0.00030 0.00030 0.00001 0.00003 0.00001 -0.00004 -0.00015 0.00023 -0.00008 -0.00014 -0.00002 0.00015 0.00001 0.00003 -0.00004 0.00006 0.00012 -0.00018 -0.00005 0.00002 -0.00030 0.00006 -0.00001 0.00028 -0.00011 0.00004 0.00002 0.00013 0.00007 -0.00015 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00056 -0.00069 0.00015 0.00002 0.00042 0.00041 -0.00031 -0.00032 0.00031 0.00045 0.00009 0.00009 -0.00043 -0.00057 0.00019 -0.00027 -0.00042 -0.00043 0.00027 0.00073 0.00001 0.00016 0.00002 0.00017 -0.00006 0.00002 -0.00007 0.00002 -0.00084 -0.00093 -0.00082 -0.00084 -0.00092 -0.00082 0.00246 0.00219 0.00245 0.00204 0.00178 0.00203 0.00005 0.00012 -0.00010 -0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00008 -0.00018 -0.00014 -0.00024 0.00003 0.00013 0.00002 0.00012 0.00019 0.00007 -0.00015 -0.00013 0.00005 0.00017 0.00001 -0.00003 0.00000 0.00009 -0.00005 -0.00004 0.00006 0.00003 -0.00010 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00013 0.00012 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00011 0.00002 -0.00005 0.00013 0.00009 -0.00004 0.00021 0.00000 -0.00009 -0.00018 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00025 -0.00009 0.00023 -0.00001 -0.00005 0.00002 -0.00002 0.00029 -0.00003 0.00006 0.00037 -0.00021 0.00013 -0.00028 0.00029 -0.00018 -0.00048 0.00030 -0.00026 -0.00006 -0.00011 -0.00003 -0.00008 0.00008 0.00012 0.00005 0.00008 -0.00218 -0.00198 -0.00216 -0.00190 -0.00170 -0.00188 0.00117 0.00110 0.00118 0.00168 0.00161 0.00169 0.00002 -0.00005 0.00007 0.00000 -0.00006 -0.00003 -0.00009 -0.00007 -0.00003 0.00002 0.00004 0.00009 0.00005 0.00000 0.00002 -0.00003 0.00051 0.00010 -0.00041 0.00012 -0.00009 0.00015 0.00009 -0.00003 0.00001 0.00022 -0.00012 -0.00042 0.00033 0.00021 -0.00029 -0.00003 0.00004 -0.00006 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00008 0.00000 0.00002 -0.00007 -0.00013 0.00021 0.00002 0.00007 0.00013 -0.00034 0.00032 0.00002 0.00004 0.00001 -0.00006 -0.00012 0.00018 -0.00005 -0.00012 -0.00015 0.00027 0.00002 0.00003 -0.00005 0.00006 0.00010 -0.00016 -0.00002 0.00001 -0.00041 0.00007 -0.00007 0.00041 -0.00002 0.00000 0.00023 0.00013 -0.00002 -0.00033 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00006 -0.00062 -0.00044 0.00006 0.00024 0.00040 0.00036 -0.00030 -0.00034 0.00060 0.00042 0.00015 0.00046 -0.00064 -0.00044 -0.00009 0.00002 -0.00060 -0.00091 0.00057 0.00047 -0.00005 0.00005 -0.00001 0.00009 0.00002 0.00014 -0.00002 0.00010 -0.00303 -0.00290 -0.00298 -0.00275 -0.00262 -0.00270 0.00363 0.00329 0.00363 0.00372 0.00339 0.00372 0.00008 0.00007 -0.00002 -0.00003 -0.00002 0.00002 -0.00014 -0.00010 -0.00011 -0.00016 -0.00010 -0.00015 0.00008 0.00013 0.00005 0.00009 3.52810 3.49450 3.50595 3.52812 3.48545 3.51275 2.58064 2.69462 1.93829 2.62637 2.53974 2.60084 2.55572 2.58959 2.57024 2.68647 2.68256 2.89811 2.90242 2.66101 2.07438 2.66724 2.06147 2.67334 2.06936 2.67115 2.06996 2.06896 2.29667 1.95720 2.02932 2.00842 2.00354 1.99218 1.99581 2.12633 2.16105 2.02655 2.16107 2.09557 2.19646 2.07159 2.01504 2.20469 2.06094 2.01734 2.09689 2.09455 2.09174 2.07666 2.09213 2.11439 1.89734 1.90613 1.88289 1.89706 1.96479 1.91491 1.90030 1.90419 1.88506 1.90049 1.96579 1.90723 2.09740 2.08659 2.09919 2.11642 2.07449 2.09227 2.08343 2.09862 2.10114 -3.13993 0.00238 0.00127 -3.13961 -3.13902 0.00359 0.00298 -3.13760 3.14039 -0.00193 0.00606 3.13176 3.13698 -0.00383 0.00657 3.12512 -0.00381 -3.12996 -0.00308 -3.12213 -3.13956 0.00175 0.00106 -3.14082 3.13912 -0.00253 -0.00142 3.14012 -2.00954 0.08962 2.20423 1.11779 -3.06624 -0.95163 -1.94641 0.14701 2.26196 1.17459 -3.01517 -0.90022 0.00005 3.14155 -3.14126 0.00024 0.00070 -3.14105 -3.14084 0.00061 -0.00077 3.14111 3.14092 -0.00038 0.00039 -3.14149 -3.14105 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000015 0.009860 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536941e-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 5 6 7 7 7 8 8 9 9 10 10 12 12 13 14 15 15 16 16 19 19 20 20 21 17 17 17 18 18 18 11 12 22 11 13 11 14 13 14 15 16 18 17 19 23 20 24 21 25 21 26 27 1.8667 1.8492 1.8555 1.8669 1.8445 1.8588 1.3656 1.4259 1.0257 1.3897 1.344 1.3765 1.3523 1.3702 1.3603 1.4216 1.4195 1.5336 1.5359 1.4081 1.0977 1.4114 1.0909 1.4147 1.095 1.4135 1.0954 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 11 11 12 11 11 13 7 7 8 7 7 15 8 8 10 9 9 10 12 12 19 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 15 15 21 16 16 21 19 19 20 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 12 22 22 13 14 14 8 9 9 15 16 16 10 18 18 10 17 17 19 23 23 20 24 24 2 3 14 3 14 14 5 6 13 6 13 13 21 25 25 21 26 26 20 27 27 131.5936 112.147 116.2594 115.0731 114.7906 114.1361 114.3709 121.8113 123.8178 116.1101 123.8197 120.0702 125.8547 118.6832 115.4562 126.3263 118.0917 115.5699 120.1418 120.0075 119.8507 118.9802 119.8648 121.155 108.7105 109.2125 107.9055 108.6892 112.5781 109.6927 108.8798 109.1018 107.9926 108.8828 112.6325 109.295 120.1701 119.5554 120.2745 121.2634 118.8594 119.8771 119.3742 120.2428 120.383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 22 22 11 11 22 22 13 13 11 11 14 14 11 11 14 14 13 13 7 7 16 16 7 7 15 15 8 8 8 10 10 10 9 9 9 10 10 10 12 12 23 23 12 12 24 24 15 15 25 25 16 16 26 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 11 12 12 12 12 11 11 13 13 11 11 14 14 13 13 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 9 8 9 15 16 15 16 7 9 10 18 7 8 10 17 8 18 9 17 19 23 19 23 20 24 20 24 4 5 6 4 5 6 1 2 3 1 2 3 21 25 21 25 21 26 21 26 20 27 20 27 19 27 19 -179.8692 0.1613 0.0693 -179.9002 -179.8759 0.1849 0.1876 -179.7516 179.8966 -0.1346 0.339 179.4103 179.7724 -0.1942 0.3817 179.0551 -0.1837 -179.2814 -0.2094 -178.912 -179.8806 0.0973 0.061 -179.9611 179.857 -0.1533 -0.0799 179.9097 -114.9646 5.3014 126.4639 64.2017 -175.5323 -54.3697 -111.7291 8.2341 129.393 67.0861 -172.9507 -51.7918 -0.0015 179.9936 -179.9795 0.0156 0.0408 -179.9698 -179.9487 0.0407 -0.0377 179.9815 179.9673 -0.0136 0.0179 -180.0013 -179.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.86249999999984 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882102 0.000000 2.926628 2.885598 0.000000 5.878371 6.935886 5.083788 0.000000 6.936187 7.815784 6.927781 2.882119 0.000000 5.084475 6.928289 5.854273 2.926768 2.885698 0.000000 5.934523 4.977307 5.933547 5.934233 4.977191 5.933941 0.000000 5.104546 5.218095 5.098519 3.718769 2.911011 3.718160 2.344814 0.000000 3.718611 2.911053 3.718071 5.104473 5.218035 5.098719 2.344885 2.399517 0.000000 3.125333 4.036365 3.116057 3.125433 4.036393 3.116241 4.092747 2.399578 2.399513 0.000000 4.762187 4.251338 4.759432 4.762139 4.251311 4.759692 1.408472 1.344215 1.344203 2.684275 0.000000 6.462620 4.953808 6.464843 7.234772 6.384378 7.233461 1.410371 3.718300 2.974235 5.153421 2.581349 0.000000 4.342476 5.037450 4.333725 2.724135 2.799049 2.719943 3.537875 1.342803 2.681089 1.342850 2.247006 4.821192 0.000000 2.724049 2.799077 2.719801 4.342373 5.037423 4.334012 3.537915 2.681127 1.342776 1.342801 2.247008 4.311176 2.244308 0.000000 7.596707 6.135347 7.828571 8.357018 7.127510 8.142661 2.429753 4.719756 4.270021 6.374850 3.751842 1.395031 5.920701 5.592251 0.000000 6.176823 4.130805 5.888563 7.592528 7.238502 7.818491 2.429474 4.412850 2.937532 5.294969 3.120743 1.394983 5.282442 4.214406 2.416077 0.000000 1.810642 1.808648 1.809939 5.279059 6.402330 5.268668 4.757815 4.171660 2.412992 2.412977 3.615172 5.239349 3.612851 1.490533 6.518688 4.798679 0.000000 5.279313 6.402397 5.268309 1.810743 1.808620 1.809997 4.757806 2.413055 4.171672 2.413068 3.615225 6.121023 1.490584 3.612892 7.115151 6.696172 4.826019 0.000000 8.368809 6.577714 8.582332 9.624734 8.513014 9.438237 3.705357 6.030736 5.234547 7.496237 4.956010 2.416161 7.177788 6.567460 1.394756 2.789881 7.287580 8.434990 0.000000 7.105166 4.763307 6.859093 8.969077 8.606256 9.160210 3.705216 5.793803 4.218734 6.602555 4.497299 2.416107 6.661229 5.442548 2.789681 1.394911 5.800433 8.084836 2.416030 0.000000 8.150016 5.982375 8.156931 9.896279 9.170786 9.893554 4.200165 6.481884 5.213630 7.594075 5.256982 2.789794 7.495211 6.504197 2.415791 2.415982 6.977371 8.861006 1.394849 1.394825 0.000000 6.678333 5.954960 6.735549 5.994930 4.577759 5.930000 1.015546 2.423776 3.213618 4.579763 2.028232 2.049585 3.752698 4.271695 2.572921 3.282939 5.598558 4.731705 3.951429 4.446543 4.710515 0.000000 8.055549 6.912598 8.439496 8.375453 6.791772 7.991200 2.671078 4.713408 4.766441 6.623078 3.999231 2.162539 5.982942 6.022129 1.087050 3.405949 7.091906 7.020276 2.147124 3.876670 3.396050 2.402920 0.000000 5.524794 3.359281 4.897666 6.985245 7.031119 7.437186 2.700244 4.186973 2.413232 4.666992 2.915019 2.178693 4.840409 3.532615 3.414483 1.084651 3.986084 6.279807 3.873069 2.125660 3.380795 3.656595 4.325782 0.000000 9.309172 7.594519 9.645781 10.510335 9.192291 10.206583 4.581142 6.867184 6.238450 8.447824 5.877319 3.400376 8.057627 7.564292 2.154076 3.875887 8.308412 9.252184 1.086006 3.400105 2.153960 4.659049 2.469656 4.958946 0.000000 7.209179 4.597152 6.764094 9.422752 9.345581 9.748451 4.581239 6.495160 4.676217 6.999537 5.181227 3.400551 7.227351 5.764411 3.875794 2.154477 5.870754 8.679637 3.400069 1.086150 2.153815 5.394210 4.962774 2.439226 4.296742 0.000000 8.958287 6.662520 8.965712 10.949653 10.256014 10.947136 5.286255 7.563083 6.207676 8.602263 6.325555 3.875884 8.556483 7.466964 3.400011 3.400184 7.821154 9.935371 2.154058 2.154024 1.086092 5.779261 4.290942 4.270918 2.480737 2.480403 0.000000 0.2270963 0.1346705 0.0947064 -100.72684 -14.07268 -14.05759 -14.05331 -14.05146 -10.08667 -10.08621 -10.05698 -10.04000 -10.03886 -9.97204 -9.92591 -9.92190 -9.91752 -9.91586 -9.91546 -9.20987 -9.20924 -9.20899 -9.20888 -9.20826 -9.20675 -7.03656 -7.03596 -7.03569 -7.03560 -7.03514 -7.03366 -7.02145 -7.02094 -7.02081 -7.02056 -7.02046 -7.02031 -7.02006 -7.01995 -7.01964 -7.01928 -7.01812 -7.01774 -1.02138 -0.93101 -0.91756 -0.88730 -0.87192 -0.86759 -0.79846 -0.77921 -0.77853 -0.77612 -0.77405 -0.71556 -0.70892 -0.69937 -0.67568 -0.62157 -0.59169 -0.56785 -0.56346 -0.55607 -0.51861 -0.50120 -0.48328 -0.48074 -0.46051 -0.45372 -0.45278 -0.43631 -0.43197 -0.42762 -0.41887 -0.40859 -0.39587 -0.38188 -0.36227 -0.35091 -0.34477 -0.33326 -0.32458 -0.31606 -0.31525 -0.31327 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1.01913 1.03940 1.05259 1.05978 1.10260 1.11298 1.13475 1.16615 1.21821 1.25227 1.28680 1.31959 1.39910 1.43420 1.46650 1.49344 5.84920 5.85187 5.85284 5.85334 5.86657 5.87041 5.87161 5.87432 5.87621 5.88071 5.88444 5.88454 5.88820 5.89303 5.89864 5.90085 5.90932 5.92042 8.59108 8.68596 8.68663 8.71572 8.74896 8.78526 22.27900 22.37406 22.40274 22.41854 22.52124 22.52696 22.54540 22.55017 22.62994 22.66430 22.77801 31.42609 31.47297 31.50864 31.52217 217.47076 217.57171 217.57859 217.60144 217.64180 217.68391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72995 -100.72935 -100.72908 -100.72899 -100.72839 -100.72684 -14.07268 -14.05759 -14.05331 -14.05146 -10.08667 -10.08621 -10.05698 -10.04000 -10.03886 -9.97204 -9.92591 -9.92190 -9.91752 -9.91586 -9.91546 -9.20987 -9.20924 -9.20899 -9.20888 -9.20826 -9.20675 -7.03656 -7.03596 -7.03569 -7.03560 -7.03514 -7.03366 -7.02145 -7.02094 -7.02081 -7.02056 -7.02046 -7.02031 -7.02006 -7.01995 -7.01964 -7.01928 -7.01812 -7.01774 -1.02138 -0.93101 -0.91756 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-4.4469 2.2975 -1.6484 -0.6491 4.2650 -1.0143 -4.4469 429.9440 111.5982 4.4585 138.4542 24.7464 -8.1098 84.7515 23.1135 -1.9602 -15.7210 -8433.7977 -4585.9252 -838.5480 253.3832 -62.7510 248.3051 -42.6928 9.7973 -20.1269 -2209.5149 -1623.8565 -899.2147 -85.0764 -14.6640 83.8161 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 0 400.86249999999984 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019712 0.000000 3.034317 3.010161 0.000000 6.071803 6.931661 4.985015 0.000000 6.972903 7.900879 6.953478 3.019282 0.000000 5.034727 6.970916 5.594553 3.035096 3.012690 0.000000 5.922399 5.077989 6.132103 5.892268 4.955737 6.034496 0.000000 5.118673 5.277385 5.175410 3.728650 2.938471 3.837632 2.315644 0.000000 3.700156 2.935346 3.866335 5.128588 5.284834 5.167385 2.396103 2.440372 0.000000 3.199545 4.074950 3.075507 3.171372 4.080579 3.093498 4.103124 2.416901 2.420370 0.000000 4.772108 4.303702 4.921757 4.806027 4.321148 4.904438 1.365568 1.389699 1.376527 2.739563 0.000000 6.478204 5.099619 6.753173 7.213190 6.373834 7.353469 1.425946 3.710308 3.039529 5.197779 2.546252 0.000000 4.403161 5.104225 4.349662 2.757969 2.816249 2.773281 3.524506 1.344034 2.726375 1.370241 2.306674 4.837953 0.000000 2.758014 2.821220 2.778935 4.378370 5.101464 4.346730 3.577203 2.717959 1.352255 1.360262 2.298785 4.380324 2.291764 0.000000 7.858764 6.470424 8.144512 8.200370 7.009082 8.373082 2.416333 4.682301 4.434174 6.474269 3.745730 1.421633 5.935767 5.758679 0.000000 6.010248 4.171152 6.322230 7.772963 7.349759 7.875983 2.510301 4.486233 2.966134 5.371554 3.126551 1.419528 5.371221 4.270952 2.461388 0.000000 1.866724 1.849157 1.855482 5.332818 6.492649 5.232223 4.872908 4.253274 2.478627 2.452100 3.717575 5.397159 3.690778 1.535906 6.817544 4.909149 0.000000 5.367349 6.490557 5.219884 1.866940 1.844470 1.858786 4.792924 2.477331 4.259335 2.456854 3.729002 6.181150 1.533644 3.685334 7.139875 6.845251 4.907438 0.000000 8.695505 7.005504 9.018226 9.521972 8.416386 9.690648 3.719906 6.026553 5.437520 7.650132 4.977792 2.452392 7.236468 6.789281 1.408115 2.839998 7.662574 8.498638 0.000000 7.081152 4.975408 7.425958 9.158639 8.698685 9.267118 3.774406 5.873633 4.329428 6.748021 4.529122 2.438995 6.782636 5.590504 2.815707 1.411433 6.039484 8.253380 2.441483 0.000000 8.360202 6.369318 8.708261 9.957964 9.180363 10.097966 4.256400 6.536391 5.402374 7.775362 5.301848 2.832956 7.608129 6.725695 2.446703 2.461858 7.334608 8.997732 1.414675 1.413466 0.000000 6.674914 6.056069 6.860725 5.857495 4.482377 6.029789 1.025695 2.347036 3.260848 4.551094 1.993207 2.092743 3.684636 4.290927 2.530675 3.396254 5.694822 4.702104 3.936502 4.531716 4.759146 0.000000 8.401905 7.268977 8.660148 8.066290 6.563745 8.262219 2.619020 4.617560 4.931512 6.693835 3.975290 2.187896 5.944424 6.181254 1.097707 3.455536 7.394645 6.971264 2.174043 3.913414 3.440316 2.278819 0.000000 5.021933 3.085851 5.323438 7.278744 7.192525 7.346623 2.766707 4.257481 2.253292 4.656601 2.873035 2.178827 4.902124 3.433768 3.448521 1.090881 3.881728 6.426697 3.930857 2.185249 3.453658 3.774596 4.354869 0.000000 9.753168 8.099627 10.077461 10.322145 9.029242 10.507990 4.584427 6.841921 6.469615 8.615116 5.901825 3.442074 8.104157 7.817152 2.168662 3.935027 8.737821 9.286065 1.095045 3.437610 2.182292 4.613636 2.494637 5.025871 0.000000 7.060649 4.726956 7.417376 9.724810 9.498742 9.809884 4.667064 6.605963 4.757895 7.153759 5.223866 3.427946 7.377718 5.895011 3.911078 2.164355 6.067896 8.889007 3.435446 1.095376 2.177213 5.504534 5.008784 2.504635 4.345824 0.000000 9.216535 7.103386 9.579980 11.030243 10.269249 11.169856 5.351046 7.629756 6.416987 8.812452 6.384434 3.927786 8.688986 7.718711 3.439261 3.451813 8.221604 10.088385 2.181779 2.182187 1.094835 5.832534 4.344763 4.357322 2.518165 2.512867 0.000000 0.2159291 0.1326304 0.0917735 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10222 LenP2D= 30093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.44D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3400.42955963800 -3399.44655670423 0.983002933773 -3398.57560541385 0.870951290373 -3399.56486531161 -0.989259897753 -3400.51325194392 -0.948386632312 -3400.63531207232 -0.122060128399 -3400.71633291389 -0.081020841574 -3400.73528421824 -0.018951304347 -3400.73843810551 -0.003153887272 -3400.73903578332 -0.000597677814 -3400.73909387244 -0.000058089114 -3400.73910009549 -0.000006223057 -3400.73939640800 -0.000296312512 -3400.73939503586 0.000001372141 -3400.73939720432 -0.000002168454 -3400.73939749677 -0.000000292453 -3400.73939768981 -0.000000193038 -3400.73939770776 -0.000000017954 -3400.73939770815 -0.000000000383 -3400.73939770806 0.000000000085 -3400.73939770813 -0.000000000065 -3400.73939771 21 3.391412081534e+03 -1.312629055304e+04 3.796167037145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441609. IVT= 241084 IEndB= 241084 NGot= 4160749568 MDV= 3491259080 LenX= 3491259080 LenY= 3491185739 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83413158e+00 7.93881027e-01 4.01722640e-05 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 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.015617208 -0.000311284 -0.022910919 0.025685045 -0.000982657 0.000527114 -0.015922725 -0.002474841 0.023008013 -0.009722933 -0.013644469 0.022384518 0.013031424 0.021790115 0.000590829 -0.009781658 -0.011515971 -0.023551161 -0.031928910 0.009021849 -0.004690955 -0.012062697 0.013471523 -0.000400761 -0.004562392 -0.021170629 0.000584197 -0.013138398 -0.007696988 -0.000078823 0.070744618 0.021085723 0.002718291 -0.016362333 -0.014130151 0.001978404 0.002532938 0.017242272 0.000560023 0.014182056 -0.006204150 -0.000637104 0.001439622 0.014708593 -0.006343824 0.001841398 -0.017462885 0.013195376 -0.000327884 -0.020640485 -0.001403516 -0.017070614 0.011667542 0.000456429 0.005408980 0.006112829 -0.002528294 0.001095967 -0.004863039 0.002266638 0.014877018 -0.005533379 -0.001104752 -0.005013852 0.008928880 0.000600857 -0.002852491 0.005772991 -0.003059010 -0.006883355 -0.000109418 -0.001979737 0.003769434 0.004039113 -0.002561940 0.000495394 -0.005221910 0.002725713 0.006143557 -0.001879174 -0.000345605 0.070744618 0.013755314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3400.76499693453 -3400.76500895074 -0.000012016208 -3400.76500904857 -0.000000097827 -3400.76500910936 -0.000000060790 -3400.76500914068 -0.000000031326 -3400.76500914945 -0.000000008764 -3400.76500914952 -0.000000000075 -3400.76500914953 -0.000000000004 -3400.76500915 8 3.390124783194e+03 -1.304146360331e+04 3.754627036377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441609. IVT= 241084 IEndB= 241084 NGot= 4160749568 MDV= 3491259080 LenX= 3491259080 LenY= 3491185739 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74388 1.22395 0.97506 1.01091 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0.90717 0.75596 0.13947 -0.01544 0.24118 0.48665 0.16605 0.51490 0.25610 0.50576 0.17541 0.51514 0.25071 0.51487 0.25173 0.51488 0.24942 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 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C H H H H H H 0.116306 0.125265 0.132067 0.115539 0.132758 0.126648 -0.397800 -0.038354 -0.043360 0.077740 -0.001677 0.464640 0.277631 0.317496 -0.445861 -0.327263 -0.785873 -0.784358 -0.196420 -0.217253 -0.246262 0.347306 0.229005 0.318830 0.234144 0.233403 0.235704 0.00000 2.02861041e+00 8.72064691e-01 -7.05849164e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1562 2.2166 -0.1794 5.6153 -157.1739 -160.4019 -163.6827 4.9291 -0.2206 -0.5611 3.2456 0.0176 -3.2632 4.9291 -0.2206 -0.5611 462.3704 120.7261 -16.6189 154.2350 30.4816 -6.2333 80.4425 23.5201 -9.3451 -5.3744 -8635.0932 -4768.3352 -846.3600 202.5842 5.6507 156.0717 142.9276 3.1755 163.3493 -2249.4620 -1716.3589 -945.9026 36.1571 1.5581 45.1281 0 -3400.7650091 9.704E-9 2.653E-5 2.4130318,0.0130736,-2.4261053,3.664679,-0.1639888,-0.4171608 C01 [X(C11H6Cl6N4)] 2.0286104 0.8720647 -0.0705849 @ -0.000018221 -0.000004443 -0.000049946 0.000026979 -0.000018100 -0.000000517 -0.000000531 0.000001068 -0.000021559 0.000008247 0.000002186 -0.000020664 0.000012715 0.000046121 0.000007804 -0.000019441 -0.000008026 -0.000032839 0.000029350 0.000029516 0.000004593 0.000058534 -0.000007405 0.000000572 0.000028484 -0.000000805 -0.000000971 0.000057270 0.000045529 0.000057234 -0.000012994 0.000020944 -0.000014538 -0.000036283 -0.000003376 0.000003382 -0.000048813 -0.000032800 -0.000024572 -0.000069812 -0.000024055 -0.000056855 -0.000009582 0.000001071 0.000000037 0.000013297 -0.000016903 0.000007102 -0.000027251 0.000013366 0.000067003 -0.000012651 -0.000011468 0.000099113 0.000014938 -0.000017597 0.000005125 -0.000015612 -0.000014683 -0.000008317 0.000023975 0.000007773 -0.000007327 -0.000011579 0.000006111 0.000009231 0.000003773 0.000003413 0.000002419 0.000001108 -0.000005778 -0.000013335 0.000002500 0.000004559 0.000000322 -0.000003626 -0.000009472 -0.000005076 0.000005227 -0.000006745 -0.000007421 400.86249999999984 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000034957 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H6Cl6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.86249999999984 0 1 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2976.inp" -scrdir="/scratch/" chk=000034957-Freq.chk nprocshared=8 mem=31GB #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 000034957 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 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000194 0.000056 0.144288 0.032401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.9467841400 270 600 270 101 101 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 27 27 27 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 0 400.86249999999984 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019712 0.000000 3.034317 3.010160 0.000000 6.071803 6.931660 4.985015 0.000000 6.972903 7.900879 6.953478 3.019282 0.000000 5.034727 6.970915 5.594553 3.035096 3.012689 0.000000 5.922399 5.077989 6.132102 5.892267 4.955737 6.034496 0.000000 5.118674 5.277384 5.175410 3.728649 2.938471 3.837633 2.315643 0.000000 3.700156 2.935345 3.866335 5.128588 5.284834 5.167386 2.396103 2.440372 0.000000 3.199546 4.074949 3.075506 3.171372 4.080579 3.093499 4.103124 2.416901 2.420370 0.000000 4.772108 4.303702 4.921756 4.806026 4.321148 4.904438 1.365568 1.389699 1.376526 2.739563 0.000000 6.478205 5.099618 6.753173 7.213189 6.373834 7.353469 1.425946 3.710308 3.039529 5.197779 2.546252 0.000000 4.403161 5.104224 4.349662 2.757969 2.816249 2.773281 3.524505 1.344033 2.726375 1.370241 2.306673 4.837952 0.000000 2.758015 2.821220 2.778935 4.378369 5.101464 4.346730 3.577202 2.717958 1.352255 1.360262 2.298784 4.380323 2.291763 0.000000 7.858764 6.470423 8.144512 8.200369 7.009081 8.373082 2.416333 4.682301 4.434174 6.474268 3.745730 1.421633 5.935766 5.758678 0.000000 6.010248 4.171151 6.322230 7.772963 7.349759 7.875983 2.510302 4.486233 2.966133 5.371554 3.126551 1.419529 5.371220 4.270951 2.461389 0.000000 1.866726 1.849156 1.855482 5.332818 6.492649 5.232223 4.872908 4.253274 2.478627 2.452100 3.717575 5.397159 3.690778 1.535906 6.817543 4.909148 0.000000 5.367350 6.490556 5.219884 1.866940 1.844470 1.858787 4.792924 2.477331 4.259335 2.456854 3.729002 6.181150 1.533644 3.685334 7.139875 6.845251 4.907438 0.000000 8.695505 7.005504 9.018226 9.521972 8.416386 9.690648 3.719906 6.026553 5.437520 7.650132 4.977793 2.452393 7.236468 6.789280 1.408116 2.839998 7.662574 8.498638 0.000000 7.081152 4.975408 7.425957 9.158638 8.698685 9.267118 3.774407 5.873632 4.329427 6.748021 4.529122 2.438995 6.782635 5.590503 2.815708 1.411433 6.039483 8.253379 2.441483 0.000000 8.360203 6.369318 8.708261 9.957964 9.180363 10.097966 4.256400 6.536391 5.402374 7.775362 5.301848 2.832956 7.608129 6.725695 2.446703 2.461859 7.334609 8.997732 1.414675 1.413466 0.000000 6.674914 6.056068 6.860725 5.857494 4.482378 6.029789 1.025695 2.347036 3.260847 4.551094 1.993208 2.092743 3.684635 4.290926 2.530675 3.396254 5.694821 4.702103 3.936502 4.531716 4.759146 0.000000 8.401905 7.268976 8.660148 8.066290 6.563746 8.262219 2.619021 4.617560 4.931512 6.693836 3.975291 2.187896 5.944424 6.181253 1.097706 3.455536 7.394645 6.971265 2.174044 3.913414 3.440316 2.278819 0.000000 5.021933 3.085851 5.323438 7.278744 7.192525 7.346623 2.766707 4.257481 2.253292 4.656601 2.873035 2.178827 4.902124 3.433768 3.448521 1.090880 3.881729 6.426697 3.930856 2.185248 3.453658 3.774595 4.354869 0.000000 9.753169 8.099627 10.077461 10.322145 9.029243 10.507991 4.584428 6.841921 6.469615 8.615116 5.901826 3.442075 8.104156 7.817152 2.168662 3.935028 8.737821 9.286066 1.095046 3.437611 2.182292 4.613636 2.494637 5.025871 0.000000 7.060649 4.726956 7.417376 9.724810 9.498743 9.809884 4.667064 6.605963 4.757895 7.153759 5.223866 3.427946 7.377718 5.895011 3.911078 2.164356 6.067897 8.889007 3.435446 1.095376 2.177213 5.504534 5.008784 2.504636 4.345824 0.000000 9.216535 7.103386 9.579979 11.030243 10.269250 11.169856 5.351047 7.629756 6.416987 8.812452 6.384434 3.927786 8.688986 7.718711 3.439261 3.451813 8.221604 10.088385 2.181779 2.182188 1.094835 5.832534 4.344763 4.357321 2.518166 2.512867 0.000000 C11H6Cl6N4 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 0 400.86249999999984 AuxInfo=1/0/N:21,19,20,15,16,12,13,14,11,18,17,4,5,6,1,2,3,7,10,8,9/E:(2,3)(4,5)(7,8)(10,11)(12,13,14,15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:27ClClClClClClNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHH/rB:;;;;;;;;;s7s8s9;s7;s8s10;s9s10;s12;s12;s1s2s3s14;s4s5s6s13;s15;s16;s19s20;s7;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2159291 0.1326304 0.0917735 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= 13203 NPrTT= 63288 LenC2= 10222 LenP2D= 30093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.44D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 254 254 254 254 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3400.45541585097 -3399.41970761401 1.035708236961 -3398.57428374461 0.845423869403 -3398.57230288559 0.001980859013 -3400.37810053248 -1.805797646888 -3400.65176724886 -0.273666716381 -3400.73201739189 -0.080250143025 -3400.75698544068 -0.024968048790 -3400.76342245105 -0.006437010378 -3400.76466129565 -0.001238844596 -3400.76473420774 -0.000072912094 -3400.76474158321 -0.000007375467 -3400.76486956638 -0.000127983165 -3400.76486612203 0.000003444346 -3400.76487082609 -0.000004704062 -3400.76487092357 -0.000000097482 -3400.76487105339 -0.000000129815 -3400.76487108078 -0.000000027392 -3400.76487108252 -0.000000001735 -3400.76487108262 -0.000000000107 -3400.76487108265 -0.000000000021 -3400.76487108 21 3.390125276936e+03 -1.304146492884e+04 3.754627996677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442041. IVT= 241516 IEndB= 241516 NGot= 4160749568 MDV= 3491258648 LenX= 3491258648 LenY= 3491185307 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= 36585 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679209099. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.03D-14 1.19D-09 XBig12= 8.77D+02 2.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.03D-14 1.19D-09 XBig12= 2.63D+02 3.16D+00. 81 vectors produced by pass 2 Test12= 2.03D-14 1.19D-09 XBig12= 2.13D+00 1.67D-01. 81 vectors produced by pass 3 Test12= 2.03D-14 1.19D-09 XBig12= 6.67D-03 5.85D-03. 79 vectors produced by pass 4 Test12= 2.03D-14 1.19D-09 XBig12= 5.96D-06 2.63D-04. 32 vectors produced by pass 5 Test12= 2.03D-14 1.19D-09 XBig12= 8.46D-10 2.23D-06. 3 vectors produced by pass 6 Test12= 2.03D-14 1.19D-09 XBig12= 2.40D-13 8.80D-08. 1 vectors produced by pass 7 Test12= 2.03D-14 1.19D-09 XBig12= 4.59D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.062 -26.160 217.397 0.004 -0.253 130.779 605.781 -68.193 429.282 0.100 -1.266 254.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1855.100S Mon May 8 14:59:23 2017 -100.73318 -100.73088 -100.73086 -100.73067 -100.72940 -100.72937 -14.08537 -14.05652 -14.05393 -14.04770 -10.09449 -10.09310 -10.05974 -10.04025 -10.03955 -9.98196 -9.93377 -9.92955 -9.92573 -9.92420 -9.92166 -9.21187 -9.20961 -9.20939 -9.20924 -9.20796 -9.20789 -7.03877 -7.03658 -7.03626 -7.03622 -7.03490 -7.03476 -7.02347 -7.02316 -7.02124 -7.02109 -7.02095 -7.02076 -7.02074 -7.02043 -7.01969 -7.01962 -7.01924 -7.01920 -1.00221 -0.93187 -0.89866 -0.86963 -0.85287 -0.85131 -0.79436 -0.77285 -0.77127 -0.77065 -0.76975 -0.71461 -0.70092 -0.69188 -0.66587 -0.62007 -0.59260 -0.56658 -0.55781 -0.55019 -0.51738 -0.49845 -0.47504 -0.47115 -0.45814 -0.44646 -0.44335 -0.43002 -0.42765 -0.42175 -0.41567 -0.40771 -0.39682 -0.38611 -0.35959 -0.34530 -0.33888 -0.33755 -0.32443 -0.31203 -0.31141 -0.31011 -0.30737 -0.30175 -0.29679 -0.29225 -0.28945 -0.28594 -0.28317 -0.27949 -0.27219 -0.27067 -0.25339 -0.24810 -0.24802 -0.22211 -0.13581 -0.11979 -0.09764 -0.09587 -0.05980 -0.05818 -0.05743 -0.04839 -0.02800 -0.01943 0.03579 0.04317 0.07381 0.08347 0.10031 0.11268 0.11918 0.12060 0.13037 0.13812 0.15047 0.16283 0.16356 0.17293 0.20426 0.20647 0.21459 0.23235 0.24888 0.25139 0.25704 0.25792 0.26910 0.28187 0.29372 0.29486 0.29821 0.29994 0.31348 0.31799 0.31951 0.33318 0.34269 0.35159 0.35344 0.35607 0.35860 0.36380 0.37429 0.37784 0.38862 0.39999 0.40854 0.41162 0.41631 0.42921 0.43402 0.43694 0.44924 0.45749 0.46732 0.49782 0.51068 0.52714 0.53556 0.54847 0.55444 0.55727 0.56744 0.57376 0.57726 0.59356 0.60112 0.60752 0.61254 0.62667 0.63540 0.63923 0.64417 0.65353 0.66582 0.67718 0.68180 0.68754 0.69841 0.70446 0.72631 0.72959 0.73824 0.74168 0.74737 0.75712 0.77346 0.77989 0.79224 0.81018 0.83517 0.83830 0.87232 0.89469 0.90460 0.91640 0.92839 0.93614 0.95964 0.96821 0.98306 0.99161 1.01151 1.03893 1.05666 1.08458 1.09156 1.10799 1.13340 1.18046 1.22003 1.27002 1.28933 1.36490 1.39994 1.43073 1.47019 1.49215 5.84003 5.84504 5.84729 5.84768 5.86571 5.87140 5.87852 5.87895 5.88197 5.88225 5.88907 5.89030 5.89230 5.89329 5.89699 5.89754 5.90319 5.91254 8.57181 8.65127 8.66807 8.69774 8.72116 8.74739 22.27651 22.37056 22.40094 22.40946 22.49678 22.51632 22.53062 22.54084 22.61249 22.65531 22.75241 31.42426 31.46333 31.51106 31.52206 217.44715 217.53639 217.54590 217.57606 217.60467 217.63524 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 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C H H H H H H 0.116249 0.125347 0.132177 0.115523 0.132794 0.126658 -0.397919 -0.038418 -0.043462 0.077651 -0.001540 0.464807 0.277854 0.317502 -0.445947 -0.327241 -0.786007 -0.784451 -0.196407 -0.217287 -0.246303 0.347334 0.229031 0.318816 0.234123 0.233402 0.235712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C C 0.116249 0.125347 0.132177 0.115523 0.132794 0.126658 -0.050584 -0.038418 -0.043462 0.077651 -0.001540 0.464807 0.277854 0.317502 -0.216916 -0.008424 -0.786007 -0.784451 0.037716 0.016115 -0.010591 0.00000 1.91858003e+00 -1.09573808e+00 -2.04091473e-03 3.28062408e+02 -2.61595475e+01 2.17396574e+02 3.89949038e-03 -2.52676792e-01 1.30778855e+02 -6.5100 -2.9460 -0.0024 -0.0015 0.0006 3.6169 7.7264 8.7345 37.6275 1 2 3 4 5 6 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