Gaussian 09 GINC-KIMIK2125 CBGUSER 000032614 EM64L-G09RevD.01 30-Apr-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 376.84109999999987 0 1 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8923.inp" -scrdir="/scratch/" chk=000032614.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 000032614 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 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 13 13 13 14 14 14 16 17 18 18 18 19 19 19 12 15 29 15 16 15 17 16 17 12 13 14 20 21 22 23 24 25 26 27 28 19 18 1.8107 1.8087 1.8099 1.8106 1.8086 1.8099 1.444 1.3857 1.0134 1.3546 1.3429 1.3547 1.3428 1.3428 1.3428 1.5351 1.5296 1.5297 1.0987 1.097 1.0973 1.0953 1.0955 1.0941 1.0952 1.0951 1.095 1.4906 1.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 12 15 15 15 16 12 12 12 13 13 14 7 7 7 11 11 21 11 11 11 23 23 24 11 11 11 26 26 27 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 29 29 16 17 17 13 14 20 14 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 9 9 10 19 19 10 18 18 2 3 17 3 17 17 5 6 16 6 16 16 123.7061 119.7778 116.431 114.3489 114.3443 113.371 112.0882 112.077 107.7708 110.587 106.9421 107.0693 111.9781 109.3359 109.7451 109.0691 109.1884 107.4128 111.0087 110.6472 111.9633 107.8277 108.0635 107.1488 111.078 110.9232 110.7267 108.1155 108.0573 107.8131 117.6673 117.6593 124.6734 126.6282 116.6771 116.6947 126.6341 116.6868 116.6791 105.5594 107.871 110.8333 105.7749 115.7384 110.6229 105.5616 107.8647 110.8332 105.7788 115.7498 110.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 29 29 29 12 12 29 29 16 16 15 15 17 17 15 15 17 17 16 16 13 13 13 14 14 14 20 20 20 12 12 12 14 14 14 20 20 20 12 12 12 13 13 13 20 20 20 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 15 15 15 15 15 15 16 16 15 15 17 17 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 11 21 22 11 21 22 8 9 8 9 7 9 10 19 7 8 10 18 8 19 9 18 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 1 2 3 1 2 3 -178.201 60.8023 -56.7725 5.2765 -115.7202 126.705 0.0058 -179.9993 176.6353 -3.3698 -179.9849 0.0205 -0.0189 179.9874 179.9854 -0.0201 0.018 -179.9736 0.0166 -179.9897 -0.0161 179.9755 58.7917 179.9426 -62.9568 -176.1714 -55.0205 62.0801 -58.6153 62.5355 179.6361 59.3038 178.9853 -61.5613 -66.5505 53.131 172.5844 177.2051 -63.1133 56.34 -62.8572 176.8704 57.2108 63.0034 -57.269 -176.9286 179.1687 58.8963 -60.7633 -120.007 0.1406 120.4027 59.9987 -179.8538 -59.5916 -120.0006 0.136 120.3938 60.0069 -179.8565 -59.5987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 12561 NPrTT= 59076 LenC2= 9822 LenP2D= 28698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.72D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00094 0.00252 0.00340 0.00453 0.00794 0.00898 0.01874 0.02305 0.02415 0.02428 0.03190 0.03571 0.03809 0.04376 0.04679 0.04797 0.05073 0.05401 0.05453 0.05468 0.05575 0.05586 0.09375 0.10595 0.10945 0.11998 0.13174 0.13569 0.15413 0.15741 0.15906 0.15994 0.16031 0.16037 0.16172 0.16709 0.17553 0.19109 0.20047 0.21018 0.22951 0.23470 0.23894 0.24743 0.24942 0.25004 0.25036 0.25162 0.25238 0.25308 0.25387 0.25497 0.25607 0.26100 0.27057 0.28956 0.29844 0.30357 0.30423 0.31952 0.33486 0.33896 0.33951 0.34202 0.34223 0.34229 0.34299 0.34370 0.34575 0.35154 0.37935 0.42691 0.45414 0.45717 0.50667 0.51328 0.53116 0.54527 0.55894 0.59075 RFO step: Lambda=-5.79549069D-07. 1 2 3 0.00161345 0.00000186 0.00000000 0.00000176 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.51637 3.48630 3.52624 3.50847 3.49085 3.53068 2.78522 2.56536 1.93463 2.61119 2.54873 2.62496 2.54480 2.57622 2.58394 2.93620 2.91956 2.92265 2.10074 2.09297 2.08403 2.09035 2.08813 2.08851 2.09126 2.08732 2.09053 2.90255 2.90076 2.18779 2.08589 2.00919 2.00379 2.00309 1.99156 1.94575 1.90314 1.88622 1.94606 1.89428 1.88649 1.97372 1.89280 1.87127 1.91330 1.92128 1.88920 1.93151 1.93204 1.94945 1.88545 1.88267 1.88041 1.93468 1.93107 1.94990 1.87849 1.88469 1.88246 2.08540 2.03558 2.16219 2.20404 2.06320 2.01570 2.20167 2.06876 2.01271 1.89890 1.90304 1.90528 1.89882 1.96665 1.89032 1.89800 1.90383 1.91495 1.89766 1.96538 1.88317 -1.98239 2.17485 0.13857 1.13104 -0.99490 -3.03118 -0.02105 3.12698 -3.13558 0.01245 -3.13489 -0.00023 -0.00639 -3.12332 3.13945 0.00461 -0.00322 -3.13484 0.00763 3.12514 -0.00236 3.12954 1.09599 -3.07282 -0.99655 -3.03101 -0.91663 1.15964 -0.98434 1.13004 -3.07687 1.07773 -3.11554 -1.02016 -1.05388 1.03602 3.13141 -3.12993 -1.04002 1.05537 -1.07595 3.12459 1.02697 1.08005 -1.00259 -3.10021 -3.12245 1.07809 -1.01953 -2.26234 -0.14575 1.94861 0.90128 3.01787 -1.17095 -2.17551 -0.06371 2.03771 0.97500 3.08679 -1.09498 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00008 -0.00003 0.00003 -0.00012 0.00006 0.00008 -0.00009 -0.00010 0.00009 -0.00011 -0.00003 -0.00004 0.00003 0.00008 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00015 -0.00009 -0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00008 -0.00006 -0.00006 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00008 -0.00007 0.00000 0.00005 -0.00008 0.00003 0.00000 0.00006 -0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00009 -0.00006 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00005 -0.00004 -0.00007 -0.00003 0.00000 0.00000 0.00005 0.00007 -0.00059 0.00004 0.00064 0.00001 0.00008 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00002 -0.00005 0.00006 0.00003 -0.00007 -0.00006 0.00000 -0.00002 0.00009 0.00012 -0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00029 -0.00021 -0.00005 0.00003 -0.00001 0.00001 0.00006 0.00014 -0.00005 0.00002 -0.00012 -0.00006 -0.00020 0.00024 -0.00018 -0.00016 0.00031 -0.00001 0.00005 0.00000 -0.00007 -0.00012 0.00005 0.00008 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00005 0.00015 -0.00008 0.00003 0.00006 -0.00011 0.00014 0.00011 0.00050 -0.00006 -0.00007 -0.00062 0.00005 0.00000 -0.00024 -0.00002 0.00008 0.00013 -0.00081 -0.00065 -0.00067 0.00110 0.00126 0.00124 0.00134 0.00092 -0.00050 -0.00092 -0.00054 -0.00009 0.00030 -0.00119 0.00073 0.00029 -0.00074 0.00158 -0.00067 0.00079 0.00091 -0.00135 0.00032 0.00038 0.00047 0.00049 0.00055 0.00064 0.00047 0.00053 0.00062 0.00052 0.00041 0.00046 0.00028 0.00017 0.00023 0.00042 0.00030 0.00036 -0.00189 -0.00191 -0.00188 -0.00170 -0.00173 -0.00170 -0.00187 -0.00190 -0.00187 0.00254 0.00250 0.00261 0.00122 0.00117 0.00128 -0.00488 -0.00440 -0.00493 -0.00280 -0.00232 -0.00286 0.00055 -0.00027 -0.00059 -0.00006 -0.00033 0.00022 0.00024 -0.00003 -0.00004 -0.00034 0.00011 0.00011 -0.00023 -0.00020 0.00030 -0.00029 -0.00004 -0.00012 0.00002 0.00006 -0.00003 -0.00004 0.00003 0.00000 -0.00007 -0.00001 0.00000 -0.00021 -0.00003 0.00007 -0.00010 0.00001 -0.00009 0.00011 -0.00011 0.00008 -0.00028 0.00023 -0.00014 0.00021 -0.00009 -0.00001 0.00027 -0.00015 -0.00025 0.00032 -0.00018 -0.00003 -0.00006 0.00011 0.00005 0.00005 -0.00011 -0.00012 -0.00024 0.00005 0.00017 0.00004 0.00012 0.00016 -0.00018 0.00002 0.00018 -0.00045 0.00027 -0.00010 0.00008 0.00002 -0.00013 -0.00035 -0.00043 0.00009 0.00043 0.00037 -0.00014 0.00017 0.00035 0.00012 -0.00028 -0.00021 -0.00029 -0.00016 0.00000 -0.00177 -0.00164 -0.00148 -0.00093 -0.00141 0.00050 0.00001 -0.00006 0.00045 0.00046 0.00044 -0.00021 -0.00072 0.00011 0.00029 -0.00099 -0.00098 0.00067 0.00050 -0.00027 -0.00011 -0.00029 -0.00060 -0.00044 -0.00062 -0.00073 -0.00057 -0.00075 -0.00121 -0.00121 -0.00132 -0.00080 -0.00080 -0.00091 -0.00074 -0.00074 -0.00085 -0.00066 -0.00064 -0.00066 -0.00085 -0.00083 -0.00085 -0.00073 -0.00071 -0.00073 -0.00288 -0.00300 -0.00315 -0.00290 -0.00302 -0.00317 0.00286 0.00268 0.00332 0.00302 0.00284 0.00348 -0.00004 -0.00023 0.00005 -0.00005 -0.00025 0.00021 0.00022 -0.00005 0.00001 -0.00031 0.00014 0.00006 -0.00017 -0.00017 0.00023 -0.00035 -0.00004 -0.00013 0.00011 0.00018 -0.00008 -0.00001 0.00005 -0.00002 -0.00007 -0.00002 0.00001 -0.00018 -0.00005 0.00037 -0.00031 -0.00005 -0.00006 0.00009 -0.00010 0.00014 -0.00014 0.00018 -0.00012 0.00009 -0.00015 -0.00021 0.00051 -0.00034 -0.00041 0.00063 -0.00018 0.00002 -0.00006 0.00004 -0.00007 0.00010 -0.00003 -0.00013 -0.00021 0.00006 0.00018 0.00004 0.00008 0.00019 -0.00019 0.00001 0.00013 -0.00030 0.00020 -0.00007 0.00014 -0.00009 0.00001 -0.00025 0.00007 0.00004 0.00036 -0.00025 -0.00009 0.00016 0.00010 0.00011 -0.00020 -0.00008 -0.00110 -0.00081 -0.00068 -0.00067 -0.00038 -0.00025 0.00041 -0.00049 0.00000 -0.00090 -0.00060 0.00037 0.00076 -0.00075 0.00052 -0.00042 -0.00063 0.00187 -0.00166 -0.00019 0.00159 -0.00085 0.00005 0.00027 0.00018 -0.00011 0.00011 0.00002 -0.00026 -0.00004 -0.00013 -0.00069 -0.00081 -0.00086 -0.00052 -0.00063 -0.00068 -0.00032 -0.00044 -0.00049 -0.00255 -0.00255 -0.00254 -0.00255 -0.00256 -0.00255 -0.00260 -0.00261 -0.00260 -0.00033 -0.00050 -0.00054 -0.00168 -0.00185 -0.00189 -0.00201 -0.00172 -0.00162 0.00022 0.00052 0.00062 3.51633 3.48607 3.52629 3.50842 3.49060 3.53089 2.78543 2.56531 1.93464 2.61088 2.54886 2.62503 2.54463 2.57605 2.58417 2.93585 2.91952 2.92251 2.10085 2.09315 2.08395 2.09033 2.08817 2.08849 2.09119 2.08730 2.09054 2.90237 2.90072 2.18816 2.08558 2.00914 2.00373 2.00319 1.99146 1.94589 1.90299 1.88640 1.94594 1.89438 1.88634 1.97351 1.89330 1.87093 1.91289 1.92191 1.88902 1.93153 1.93198 1.94949 1.88537 1.88277 1.88038 1.93455 1.93086 1.94996 1.87867 1.88473 1.88253 2.08559 2.03539 2.16220 2.20417 2.06290 2.01590 2.20160 2.06890 2.01262 1.89890 1.90280 1.90535 1.89886 1.96702 1.89007 1.89792 1.90399 1.91506 1.89777 1.96518 1.88309 -1.98350 2.17404 0.13789 1.13037 -0.99528 -3.03143 -0.02064 3.12649 -3.13558 0.01155 -3.13550 0.00013 -0.00563 -3.12407 3.13997 0.00419 -0.00386 -3.13297 0.00597 3.12495 -0.00078 3.12869 1.09604 -3.07254 -0.99637 -3.03112 -0.91652 1.15966 -0.98460 1.13000 -3.07700 1.07704 -3.11635 -1.02101 -1.05440 1.03539 3.13073 -3.13025 -1.04046 1.05488 -1.07850 3.12204 1.02443 1.07750 -1.00514 -3.10276 -3.12506 1.07548 -1.02213 -2.26267 -0.14625 1.94807 0.89960 3.01602 -1.17285 -2.17752 -0.06543 2.03609 0.97522 3.08731 -1.09436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000042 0.005735 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.452948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 13 13 13 14 14 14 16 17 18 18 18 19 19 19 12 15 29 15 16 15 17 16 17 12 13 14 20 21 22 23 24 25 26 27 28 19 18 1.8608 1.8449 1.866 1.8566 1.8473 1.8684 1.4739 1.3575 1.0238 1.3818 1.3487 1.3891 1.3467 1.3633 1.3674 1.5538 1.545 1.5466 1.1117 1.1076 1.1028 1.1062 1.105 1.1052 1.1066 1.1046 1.1063 1.536 1.535 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 12 15 15 15 16 12 12 12 13 13 14 7 7 7 11 11 21 11 11 11 23 23 24 11 11 11 26 26 27 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 29 29 16 17 17 13 14 20 14 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 9 9 10 19 19 10 18 18 2 3 17 3 17 17 5 6 16 6 16 16 125.3512 119.513 115.118 114.8088 114.7686 114.1079 111.4834 109.0417 108.0724 111.5011 108.5344 108.0879 113.086 108.4492 107.2156 109.6241 110.0814 108.2433 110.6672 110.6976 111.6952 108.028 107.869 107.7394 110.8489 110.6422 111.7211 107.6296 107.9847 107.8568 119.4847 116.6301 123.8841 126.2823 118.2129 115.4911 126.1467 118.5315 115.3196 108.7988 109.0363 109.1648 108.7944 112.681 108.3074 108.7477 109.0815 109.7188 108.7281 112.608 107.8974 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 15 15 15 29 29 29 12 12 29 29 16 16 15 15 17 17 15 15 17 17 16 16 13 13 13 14 14 14 20 20 20 12 12 12 14 14 14 20 20 20 12 12 12 13 13 13 20 20 20 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 12 12 12 12 12 12 15 15 15 15 15 15 16 16 15 15 17 17 16 16 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 11 21 22 11 21 22 8 9 8 9 7 9 10 19 7 8 10 18 8 19 9 18 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 5 6 4 5 6 1 2 3 1 2 -113.5828 124.6099 7.9392 64.8039 -57.0034 -173.6741 -1.2063 179.1627 -179.6557 0.7133 -179.6161 -0.0134 -0.3662 -178.9528 179.8773 0.2642 -0.1847 -179.6133 0.4371 179.0574 -0.1354 179.3092 62.7955 -176.0593 -57.0979 -173.6641 -52.5189 66.4425 -56.3984 64.7468 -176.2918 61.7496 -178.5074 -58.4507 -60.3832 59.3598 179.4165 -179.3316 -59.5886 60.4681 -61.6475 179.026 58.8411 61.8824 -57.444 -177.629 -178.9035 61.7701 -58.4149 -129.6226 -8.3509 111.6471 51.6395 172.9112 -67.0908 -124.6473 -3.6502 116.7519 55.8632 176.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.84109999999987 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882201 0.000000 2.926747 2.885631 0.000000 5.878382 6.935857 5.083799 0.000000 6.936368 7.815935 6.927948 2.882120 0.000000 5.084477 6.928264 5.854250 2.926603 2.885702 0.000000 5.934549 4.977272 5.933561 5.934153 4.977289 5.933847 0.000000 5.104639 5.218152 5.098595 3.718667 2.911083 3.718047 2.344834 0.000000 3.718766 2.911056 3.718171 5.104492 5.218227 5.098749 2.344788 2.399609 0.000000 3.125353 4.036379 3.116175 3.125439 4.036520 3.116114 4.092690 2.399570 2.399595 0.000000 8.335304 7.213125 8.350473 7.788775 6.174410 7.775072 2.469951 4.329771 4.797443 6.458186 0.000000 7.189489 6.417714 7.187252 6.280150 4.733912 6.282919 1.443982 2.815983 3.700585 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4.636796 6.011581 6.734312 5.971750 6.756116 1.013378 3.242894 2.483642 4.633458 2.581817 2.136698 2.781693 4.085942 2.048680 4.313180 3.812683 4.794923 5.633352 2.525269 2.823744 2.880851 3.359326 3.663844 2.199979 4.579822 4.706257 4.476202 0.000000 0.2118708 0.1638539 0.1048667 -100.72270 -14.05974 -14.04812 -14.04573 -14.04396 -10.08225 -10.08172 -10.04721 -10.03257 -10.03244 -9.94938 -9.92742 -9.89960 -9.89883 -9.20544 -9.20536 -9.20491 -9.20476 -9.20348 -9.20262 -7.03213 -7.03206 -7.03159 -7.03145 -7.03037 -7.02952 -7.01702 -7.01694 -7.01651 -7.01649 -7.01644 -7.01634 -7.01599 -7.01584 -7.01487 -7.01448 -7.01401 -7.01361 -1.01079 -0.92281 -0.91008 -0.88059 -0.86332 -0.85546 -0.77506 -0.77445 -0.77170 -0.77032 -0.75497 -0.70317 -0.68436 -0.64883 -0.63896 -0.60015 -0.56631 -0.55774 -0.53321 -0.51487 -0.47753 -0.47638 -0.46680 -0.45108 -0.44902 -0.44320 -0.42772 -0.42421 -0.42280 -0.40322 -0.39258 -0.36976 -0.35634 -0.35198 -0.34773 -0.33720 -0.32193 -0.31417 -0.31191 -0.31118 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22397 0.97488 1.01080 1.09513 0.90667 1.79615 1.80376 1.78729 0.22773 0.22689 0.22866 0.84085 0.94030 0.72592 0.79870 0.93058 0.57997 0.74387 1.22397 0.97499 1.01027 1.09742 0.89518 1.80236 1.78148 1.80341 0.22697 0.22930 0.22703 0.92282 0.65036 0.93461 0.88517 0.49377 0.93303 0.74387 1.22397 0.97488 1.01080 1.09515 0.90664 1.79423 1.80353 1.78944 0.22794 0.22691 0.22842 0.81584 0.93743 0.75407 0.76015 0.92412 0.62419 0.74387 1.22397 0.97489 1.01079 1.09524 0.90666 1.79609 1.80161 1.78949 0.22771 0.22715 0.22841 0.84037 0.91204 0.75468 0.77739 0.90690 0.62464 0.74387 1.22397 0.97497 1.01032 1.09713 0.89579 1.79043 1.79336 1.80345 0.22835 0.22792 0.22703 0.76623 0.80629 0.93513 0.63176 0.74575 0.93438 0.74387 1.22397 0.97488 1.01079 1.09530 0.90661 1.79765 1.80232 1.78723 0.22753 0.22706 0.22867 0.86084 0.92141 0.72511 0.80958 0.91893 0.57937 1.15911 0.83117 0.82581 0.70392 0.95701 0.99895 1.16779 0.08740 0.14397 0.45010 1.15969 0.83027 0.89050 0.72159 1.05129 1.03215 0.87549 0.08261 0.07168 0.28748 1.15969 0.83028 0.89016 0.72002 0.93647 1.14408 0.87453 -0.09922 0.26328 0.28154 1.15968 0.83027 0.89101 0.71734 1.13878 0.94191 0.88142 0.21530 -0.15307 0.26635 1.17429 0.81416 0.72314 0.54264 0.85509 0.87779 0.89877 0.04757 0.08272 0.10648 1.17426 0.81423 0.73513 0.60967 0.81618 0.87450 0.97125 0.02593 0.07630 0.23209 1.17422 0.81431 0.72621 0.67430 0.92530 0.90727 0.89177 0.22288 0.18901 0.15764 1.17422 0.81430 0.72605 0.68716 0.89018 0.90447 0.92944 0.16885 0.18112 0.22121 1.17433 0.81423 0.78304 0.22544 0.88560 0.88803 0.79526 0.01830 0.24156 0.17424 1.17434 0.81410 0.78189 0.21774 0.89078 0.90913 0.77777 0.18157 -0.28495 0.20521 1.17434 0.81410 0.78110 0.22083 0.89596 0.90018 0.78130 -0.03751 -0.04637 0.20672 1.17460 0.81363 0.68962 1.20431 0.85423 0.83844 0.78994 0.21389 0.20627 0.16132 1.17460 0.81363 0.68948 1.20594 0.79540 0.89704 0.79022 0.20320 0.21505 0.16121 0.52107 0.26588 0.51647 0.24028 0.51448 0.24966 0.51319 0.26663 0.51383 0.25971 0.51832 0.27599 0.51338 0.27165 0.51396 0.26160 0.51489 0.26407 0.49330 0.17266 -6.1740 1.3943 0.3696 6.3402 -144.8902 -161.4991 -151.1229 -4.9586 -0.8631 0.3186 7.6139 -8.9950 1.3811 -4.9586 -0.8631 0.3186 -312.1430 59.6496 7.0899 -95.3404 23.9863 7.3773 -65.8929 11.6638 4.3391 -2.8589 -7015.1502 -4958.2621 -842.8961 -230.0385 -15.2808 -159.6339 -7.7588 -10.4931 -7.9074 -2036.8941 -1316.3244 -961.9695 1.7436 -5.5801 -49.3607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.84109999999987 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013061 0.000000 3.034725 3.017237 0.000000 5.617840 6.943086 4.960900 0.000000 6.979451 7.902511 6.923228 3.010646 0.000000 5.043644 6.984010 6.044973 3.034092 3.019851 0.000000 6.033611 4.995867 5.935579 6.109488 5.038257 5.895613 0.000000 5.163304 5.287271 5.135995 3.867352 2.936984 3.699012 2.366161 0.000000 3.825267 2.937262 3.750574 5.179937 5.283891 5.123251 2.337275 2.445204 0.000000 3.104082 4.079497 3.159461 3.075214 4.075807 3.200783 4.096907 2.419447 2.419794 0.000000 7.969070 7.204321 8.361282 7.705765 5.698989 6.859509 2.526347 3.945803 4.670707 6.088499 0.000000 7.325335 6.468827 7.239912 6.581563 4.860272 6.290957 1.473874 2.890504 3.741314 5.109565 1.553771 0.000000 7.356767 7.106573 8.266635 7.403034 5.371008 5.982706 3.065848 3.799901 4.646798 5.706763 1.544966 2.561136 0.000000 9.421660 8.705299 9.699281 8.521615 6.148272 7.745603 3.855624 5.015048 6.092480 7.327562 1.546598 2.524718 2.555472 0.000000 4.890875 4.320091 4.824053 4.926791 4.310740 4.774214 1.357529 1.381782 1.389071 2.739665 3.572675 2.516047 3.643389 4.887936 0.000000 4.355031 5.104089 4.375476 2.780375 2.820125 2.759304 3.554060 1.348728 2.723053 1.363275 5.235726 4.236143 4.884247 6.314501 2.300506 0.000000 2.773839 2.818474 2.763645 4.346065 5.103119 4.402741 3.535252 2.724678 1.346650 1.367360 5.765376 4.819031 5.524783 7.145571 2.304425 2.291504 0.000000 1.860784 1.844870 1.866007 5.214352 6.489297 5.365357 4.815879 4.258960 2.478798 2.453821 7.080073 6.198835 6.815001 8.521479 3.727811 3.686010 1.535018 0.000000 5.245810 6.494087 5.317716 1.856602 1.847277 1.868357 4.842593 2.477285 4.258344 2.453578 6.123719 5.204440 5.650763 6.965148 3.721139 1.535963 3.689343 4.905776 0.000000 8.117296 7.016512 8.530231 8.472155 6.686040 7.645344 2.739076 4.623045 4.798995 6.558097 1.111664 2.172939 2.171313 2.166878 3.939801 5.885292 6.013307 7.179186 6.936054 0.000000 8.089268 6.929781 7.660199 7.142767 5.500621 7.206907 2.105272 3.677482 4.344177 5.830519 2.190158 1.107555 3.515022 2.697415 3.234567 4.994418 5.472945 6.788714 5.948428 2.533793 0.000000 7.326751 6.859044 7.211035 5.815471 3.837689 5.579224 2.085826 2.394922 3.964720 4.793568 2.192516 1.102823 2.786236 2.817594 2.590602 3.706121 4.804723 6.290144 4.418980 3.091995 1.790990 0.000000 7.433791 7.538246 8.322649 6.798437 4.515147 5.287556 3.467200 3.516542 4.907195 5.506140 2.194733 2.831451 1.106163 2.816196 3.773711 4.510442 5.593651 6.978029 5.003660 3.098717 3.818275 2.605280 0.000000 8.075830 7.848665 9.210656 8.400775 6.287694 6.744197 4.060793 4.876749 5.588161 6.674915 2.194236 3.524151 1.104990 2.807995 4.688160 5.901540 6.461917 7.669457 6.608209 2.513036 4.360035 3.810981 1.789179 0.000000 6.349199 6.137599 7.440648 7.047827 5.416300 5.551112 2.750239 3.442372 3.859743 4.995992 2.206984 2.820381 1.105193 3.526004 3.092571 4.384486 4.695198 5.884695 5.324517 2.533810 3.849192 3.125021 1.787538 1.785116 0.000000 9.534410 9.096925 9.777271 8.027255 5.436374 7.273204 4.193442 4.830611 6.323533 7.210743 2.198845 2.788149 2.831647 1.106646 5.010516 6.063949 7.235439 8.691675 6.484989 3.097659 3.042472 2.629634 2.641663 3.190499 3.847914 0.000000 10.019470 9.349823 10.536234 9.403968 6.955031 8.354408 4.698414 5.879880 6.858005 8.119392 2.194648 3.497056 2.792281 1.104560 5.723188 7.139489 7.912470 9.243297 7.765060 2.520981 3.726155 3.825950 3.145366 2.590811 3.812788 1.784693 0.000000 9.998552 9.008525 9.991477 8.982856 6.712253 8.525366 4.126736 5.517788 6.456053 7.841271 2.209564 2.778034 3.526521 1.106259 5.285105 6.854439 7.582166 8.929837 7.560117 2.516060 2.485363 3.195080 3.843417 3.817558 4.387526 1.790105 1.786964 0.000000 6.105361 4.604661 5.990564 6.890618 6.035842 6.692699 1.023762 3.263077 2.435186 4.611592 2.906446 2.169567 3.542533 4.277687 2.017637 4.317974 3.770443 4.809536 5.707848 2.706922 2.510162 3.013338 4.172042 4.386789 3.118533 4.822296 5.017541 4.430457 0.000000 0.2278828 0.1613831 0.1108502 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= 245 245 245 245 245 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 12561 NPrTT= 59076 LenC2= 9957 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.91D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3326.69043330093 -3326.67253929783 0.017894003096 -3326.91283364003 -0.240294342204 -3326.78867379202 0.124159848012 -3326.99828222272 -0.209608430700 -3327.02357839694 -0.025296174222 -3327.02587211112 -0.002293714181 -3327.02598182107 -0.000109709948 -3327.02599600883 -0.000014187754 -3327.02637868625 -0.000382677428 -3327.02637804315 0.000000643100 -3327.02637906060 -0.000001017441 -3327.02637939157 -0.000000330971 -3327.02637950675 -0.000000115180 -3327.02637950892 -0.000000002172 -3327.02637950917 -0.000000000253 -3327.02637950916 0.000000000007 -3327.02637950917 -0.000000000011 -3327.02637951 18 3.317887604205e+03 -1.257949626903e+04 3.584320485989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072938. IVT= 221912 IEndB= 221912 NGot= 4160749568 MDV= 3602363491 LenX= 3602363491 LenY= 3602296486 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42903073e+00 5.48549433e-01 1.45419701e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011122544 -0.009620342 -0.023913837 -0.016778987 0.018757876 0.001696793 0.013549556 -0.010820207 0.022208127 0.016968596 0.001059554 0.022423271 -0.024573759 -0.006415907 0.000552885 0.014798146 0.002183939 -0.023693139 0.033966161 -0.000474966 -0.000745650 -0.001928229 -0.015495510 -0.000732104 0.007469215 0.014239277 0.000462435 0.014537991 -0.006494401 -0.000787258 -0.001276756 0.007830739 0.001174415 -0.012664278 -0.010013227 0.000814852 -0.000656592 0.001642022 -0.002438985 0.003734945 -0.003995056 0.001791158 -0.049183153 0.012757233 0.002489292 -0.014334683 -0.004855430 0.000347184 -0.010594600 0.015770874 0.000908683 0.013932913 0.014566286 -0.000241827 0.003827008 -0.019997951 -0.000751299 0.000875877 0.004079315 0.008208848 0.000780784 -0.006440519 0.004125766 0.001227081 -0.005247478 -0.004271924 0.000510666 -0.003215203 -0.006402004 -0.005255310 0.002691994 0.000176279 0.004935031 0.005858559 -0.002454920 -0.000884839 -0.004399838 -0.005817283 -0.004662959 0.003264071 -0.000022318 -0.000545955 -0.005215252 0.005341593 0.001103584 0.007999548 -0.000449032 0.049183153 0.011381965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3327.04584729821 -3327.04591174041 -0.000064442203 -3327.04591147788 0.000000262535 -3327.04610885277 -0.000197374891 -3327.04610870486 0.000000147916 -3327.04610852834 0.000000176512 -3327.04610965849 -0.000001130145 -3327.04610970201 -0.000000043519 -3327.04610970470 -0.000000002688 -3327.04610970505 -0.000000000349 -3327.04610970505 -0.000000000004 -3327.04610970502 0.000000000026 -3327.04610971 12 3.316729465903e+03 -1.256368702343e+04 3.577327956731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072938. IVT= 221912 IEndB= 221912 NGot= 4160749568 MDV= 3602363491 LenX= 3602363491 LenY= 3602296486 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728010 -100.726857 -100.726495 -100.726235 -100.725489 -100.725476 -14.067974 -14.048256 -14.046682 -14.040271 -10.089772 -10.088980 -10.052032 -10.033578 -10.033406 -9.955876 -9.928658 -9.901461 -9.895831 -9.206738 -9.205603 -9.205040 -9.204822 -9.204060 -9.204024 -7.033656 -7.032550 -7.031875 -7.031770 -7.030967 -7.030891 -7.018401 -7.017911 -7.017252 -7.016768 -7.016741 -7.016548 -7.016415 -7.016020 -7.015796 -7.015759 -7.015351 -7.015311 -0.994019 -0.917970 -0.892311 -0.860719 -0.847164 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0.450774 0.464209 0.480461 0.502410 0.518540 0.533989 0.540456 0.556519 0.559872 0.566957 0.569101 0.595031 0.600481 0.618275 0.623553 0.638310 0.646828 0.662112 0.671884 0.675026 0.687144 0.695533 0.703285 0.708260 0.731148 0.734858 0.749795 0.750878 0.756634 0.766663 0.773820 0.780833 0.802149 0.815744 0.837160 0.845543 0.865178 0.912206 0.926811 0.932879 0.939954 0.958748 0.965804 0.990560 1.001832 1.012680 1.026738 1.040876 1.065514 1.067970 1.076859 1.110737 1.127068 1.139379 1.162842 1.193476 1.228610 1.246351 1.313955 1.354431 1.436749 1.448873 1.510846 5.844196 5.849130 5.851167 5.851381 5.869823 5.875279 5.878842 5.882809 5.885815 5.886182 5.892706 5.893466 5.894417 5.896764 5.898203 5.901058 5.905967 5.907540 8.573879 8.651622 8.671963 8.701942 8.723889 8.751152 22.359152 22.406790 22.413558 22.479258 22.501978 22.522834 22.591585 22.619003 22.640675 31.437170 31.473424 31.515656 31.530835 217.448531 217.536417 217.549692 217.580139 217.607465 217.639077 137.016877 137.016864 137.016930 137.016920 137.016927 137.016931 22.044853 22.044608 22.044339 22.044246 15.960955 15.960974 15.956466 15.955301 15.955373 15.957997 15.959924 15.957102 15.957035 21.398288 21.398272 21.398476 21.398423 21.398437 21.398476 20.477947 20.477887 20.478347 20.478127 20.478206 20.478306 20.498029 20.498697 20.498022 20.498159 20.498726 20.498112 20.498661 20.498839 20.498113 20.498147 20.498714 20.498791 1.799805 1.929720 2.024773 2.211876 2.345663 2.196603 3.132393 3.141103 3.124770 3.149395 1.475603 2.069989 1.894680 1.883585 1.351757 1.923491 1.948539 2.185319 1.434917 1.879358 1.696840 1.456162 1.529424 1.982234 1.340355 1.649084 1.977476 1.628358 2.126834 1.280472 1.185057 1.239839 1.345372 1.913962 1.068795 1.679429 1.391523 1.303810 2.212957 2.282403 1.680656 2.268729 1.910391 2.338132 2.375279 2.371379 2.450072 2.504156 2.503138 2.632418 2.637508 2.136213 2.153454 1.868661 2.129661 2.117559 3.058838 3.022503 2.693759 2.693907 2.499542 2.520192 1.350177 2.360591 1.264237 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16.524308 16.544245 16.529697 16.532599 16.513358 16.539535 16.517270 16.552655 16.550787 16.558492 16.537250 16.547333 16.538345 16.550539 16.545148 34.757777 34.793036 34.775393 34.781286 34.797677 34.815033 57.404947 57.412857 57.401283 57.414155 57.381303 57.380399 57.398762 57.397559 57.371343 80.074044 80.073740 80.069249 80.069828 561.659962 561.756616 561.769749 561.803038 561.834622 561.869019 3.316729465903D+03 PT8819.300S 2017-04-30T21:05:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H 0.157887 0.164001 0.158431 0.158105 0.163847 0.158889 -0.325234 -0.002756 -0.000838 0.111015 -0.122646 -0.329524 -0.682918 -0.696998 -0.000028 0.332432 0.309353 -0.946259 -0.945766 0.213055 0.243256 0.235855 0.220184 0.226461 0.205694 0.214971 0.224438 0.221046 0.334048 0.00000 -100.72548 -14.06797 -14.04826 -14.04668 -14.04027 -10.08977 -10.08898 -10.05203 -10.03358 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31.51566 31.53083 217.44853 217.53642 217.54969 217.58014 217.60746 217.63908 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 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-0.29680 -0.29982 -1.14811 -0.12860 -1.46871 0.35827 0.59426 0.19305 -0.29108 -0.43177 -0.17387 -0.24868 -0.37325 -0.29404 0.47023 -0.29798 -0.01690 -0.01138 0.05675 -0.01117 0.03477 0.47115 0.08486 -0.51255 -0.39452 -0.10638 -0.16086 -0.14706 -0.56604 -0.38841 0.96668 0.00153 -0.00193 0.00729 -0.00909 -0.01234 -0.01081 -0.01543 -0.00032 -0.01395 -0.01143 0.00425 -0.00251 0.00519 0.00239 -0.00914 0.00805 -0.04692 0.00061 -0.06557 0.06266 0.00067 -0.00557 -0.03414 0.03874 -0.01289 -0.02805 0.06384 0.04348 -0.00580 0.00746 0.00114 -0.00239 0.03324 0.02214 0.04972 -0.01845 0.02161 -0.01344 0.01275 0.00056 -0.00095 -0.00684 0.00697 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74388 1.22395 0.97501 1.01096 1.09743 0.91051 1.79960 1.80357 1.78318 0.22750 0.22702 0.22928 0.88397 0.93667 0.66972 0.87993 0.93879 0.53778 0.74387 1.22396 0.97507 1.01046 1.09933 0.90175 1.80249 1.78295 1.80110 0.22703 0.22922 0.22731 0.92354 0.66786 0.90400 0.90813 0.54762 0.89399 0.74388 1.22395 0.97501 1.01098 1.09699 0.91174 1.79222 1.80023 1.79389 0.22840 0.22742 0.22809 0.78645 0.89238 0.80998 0.74260 0.87485 0.74701 0.74388 1.22395 0.97502 1.01092 1.09797 0.90967 1.78866 1.79974 1.79797 0.22865 0.22747 0.22758 0.74154 0.88615 0.86389 0.65053 0.87538 0.82371 0.74387 1.22396 0.97503 1.01055 1.09861 0.90259 1.78893 1.79486 1.80276 0.22863 0.22790 0.22713 0.74504 0.82371 0.92575 0.64554 0.78415 0.92583 0.74388 1.22395 0.97502 1.01098 1.09688 0.91228 1.80239 1.80320 1.78074 0.22715 0.22718 0.22964 0.92121 0.93021 0.63668 0.91798 0.94750 0.50303 1.15912 0.83114 0.82494 0.71891 0.97261 1.01096 1.13413 0.09529 0.18073 0.39669 1.15971 0.83029 0.88809 0.73306 1.05778 0.99859 0.88642 0.15039 0.09241 0.23910 1.15974 0.83028 0.88971 0.73617 0.91609 1.10778 0.91006 -0.07854 0.27590 0.27890 1.15975 0.83023 0.89172 0.73761 1.10183 0.92460 0.90709 0.20803 -0.09334 0.26035 1.17437 0.81420 0.72745 0.53477 0.84980 0.89606 0.85508 0.02833 0.13766 0.01790 1.17433 0.81419 0.73165 0.65803 0.79498 0.90331 0.93583 0.04099 0.15828 0.16894 1.17425 0.81434 0.72464 0.69543 0.91822 0.92398 0.86392 0.21200 0.22502 0.13393 1.17426 0.81434 0.72451 0.69571 0.87959 0.90435 0.92012 0.15946 0.19618 0.22315 1.17440 0.81424 0.78353 0.23078 0.87646 0.86724 0.79993 0.03152 0.22198 0.16553 1.17441 0.81415 0.78097 0.25900 0.87440 0.88197 0.78686 0.19303 -0.21987 0.15436 1.17442 0.81415 0.78036 0.26236 0.88046 0.87408 0.78648 -0.07532 0.01007 0.20892 1.17480 0.81363 0.69619 1.16945 0.83624 0.80010 0.75792 0.18194 0.17866 0.17158 1.17480 0.81363 0.69641 1.17068 0.76356 0.85768 0.77205 0.18641 0.17225 0.17143 0.51596 0.29108 0.51310 0.26042 0.50727 0.23541 0.50853 0.27255 0.51049 0.26999 0.51142 0.26718 0.50904 0.27574 0.51002 0.26627 0.51092 0.27626 0.48772 0.18063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H 0.121235 0.130324 0.113906 0.127338 0.125173 0.110103 -0.324520 -0.035830 -0.026091 0.072128 -0.035614 -0.380520 -0.685724 -0.691654 0.034403 0.300713 0.284031 -0.780498 -0.778905 0.192966 0.226488 0.257318 0.218914 0.219518 0.221398 0.215215 0.223717 0.212818 0.331651 0.00000 -2.41315313e+00 6.09744124e-01 6.43664727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1336 1.5498 1.6360 6.5345 -145.2803 -159.3886 -151.0419 -6.5193 -2.6132 -1.1044 6.6233 -7.4850 0.8617 -6.5193 -2.6132 -1.1044 -234.4435 22.6172 73.3432 -71.7297 7.4740 39.9974 -55.4052 8.9145 33.6968 -10.3176 -6535.6802 -4432.7335 -1262.9425 -487.8824 75.3584 -419.0327 -427.7268 40.9872 -425.4120 -1853.1166 -1287.1877 -955.6685 -150.4468 18.2161 -144.3867 0 -3327.0461097 3.115E-9 7.6E-5 4.9242783,-5.564915,0.6406367,-4.8469581,-1.9428519,-0.821079 C01 [X(C9H10Cl6N4)] -2.4131531 0.6097441 0.6436647 @ 0.000014153 -0.000015382 0.000010643 0.000031471 -0.000014379 -0.000010228 0.000009266 -0.000024680 -0.000016863 -0.000005833 0.000002078 -0.000002927 0.000029037 0.000023894 0.000025170 0.000003935 0.000016499 -0.000050452 0.000137660 -0.000083005 -0.000176613 -0.000067173 0.000082121 0.000028204 0.000116317 0.000005550 -0.000015126 0.000023396 -0.000214430 0.000143502 0.000070237 -0.000004181 0.000041044 -0.000171513 0.000003610 -0.000106556 0.000032034 -0.000036997 0.000041462 0.000012624 -0.000022846 0.000020908 -0.000024320 -0.000210361 0.000169993 0.000132170 0.000140723 -0.000193572 -0.000167665 0.000200433 -0.000171643 -0.000055233 0.000058384 0.000057881 -0.000043541 -0.000023620 0.000089477 -0.000019308 0.000027033 -0.000009864 -0.000093937 -0.000023084 0.000052612 0.000061152 0.000036186 0.000053506 -0.000013417 0.000001658 0.000001664 -0.000020658 0.000000140 -0.000014596 -0.000010924 0.000013609 0.000004019 0.000017734 0.000023761 -0.000002291 0.000008972 0.000028151 0.000008583 0.000006663 -0.000017243 0.000010404 -0.000013300 0.000026379 0.000011656 376.84109999999987 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000032614 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H10Cl6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.84109999999987 0 1 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11580.inp" -scrdir="/scratch/" chk=000032614-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 000032614 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 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000317 0.000085 0.124568 0.032124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.695571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.5833878180 258 568 258 97 97 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.84109999999987 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013062 0.000000 3.034726 3.017236 0.000000 5.617840 6.943086 4.960901 0.000000 6.979452 7.902512 6.923228 3.010647 0.000000 5.043644 6.984010 6.044974 3.034093 3.019852 0.000000 6.033612 4.995866 5.935578 6.109488 5.038258 5.895613 0.000000 5.163304 5.287271 5.135995 3.867351 2.936984 3.699012 2.366161 0.000000 3.825268 2.937263 3.750575 5.179937 5.283891 5.123251 2.337274 2.445204 0.000000 3.104083 4.079497 3.159462 3.075214 4.075807 3.200783 4.096907 2.419446 2.419795 0.000000 7.969071 7.204321 8.361282 7.705765 5.698988 6.859509 2.526347 3.945803 4.670707 6.088498 0.000000 7.325335 6.468827 7.239912 6.581563 4.860272 6.290958 1.473874 2.890505 3.741314 5.109564 1.553771 0.000000 7.356768 7.106573 8.266636 7.403034 5.371009 5.982706 3.065848 3.799901 4.646798 5.706763 1.544966 2.561137 0.000000 9.421661 8.705300 9.699281 8.521615 6.148272 7.745603 3.855625 5.015048 6.092480 7.327562 1.546598 2.524718 2.555471 0.000000 4.890875 4.320091 4.824053 4.926791 4.310741 4.774214 1.357528 1.381782 1.389071 2.739664 3.572675 2.516047 3.643389 4.887936 0.000000 4.355032 5.104089 4.375476 2.780375 2.820125 2.759303 3.554061 1.348728 2.723053 1.363275 5.235726 4.236143 4.884248 6.314502 2.300506 0.000000 2.773840 2.818475 2.763645 4.346065 5.103119 4.402741 3.535251 2.724677 1.346650 1.367361 5.765376 4.819030 5.524783 7.145571 2.304425 2.291503 0.000000 1.860784 1.844870 1.866006 5.214353 6.489298 5.365357 4.815879 4.258960 2.478799 2.453822 7.080073 6.198835 6.815002 8.521480 3.727812 3.686010 1.535019 0.000000 5.245811 6.494088 5.317716 1.856602 1.847277 1.868357 4.842593 2.477284 4.258344 2.453578 6.123718 5.204440 5.650763 6.965148 3.721139 1.535963 3.689343 4.905776 0.000000 8.117297 7.016512 8.530231 8.472155 6.686039 7.645343 2.739076 4.623045 4.798994 6.558097 1.111664 2.172938 2.171313 2.166878 3.939801 5.885292 6.013307 7.179186 6.936054 0.000000 8.089268 6.929781 7.660199 7.142767 5.500621 7.206907 2.105273 3.677482 4.344176 5.830519 2.190158 1.107555 3.515022 2.697416 3.234567 4.994418 5.472945 6.788714 5.948428 2.533793 0.000000 7.326751 6.859043 7.211034 5.815470 3.837689 5.579224 2.085826 2.394922 3.964719 4.793567 2.192515 1.102823 2.786236 2.817594 2.590602 3.706121 4.804722 6.290144 4.418980 3.091994 1.790990 0.000000 7.433791 7.538246 8.322649 6.798437 4.515148 5.287556 3.467200 3.516542 4.907195 5.506140 2.194733 2.831452 1.106163 2.816197 3.773711 4.510443 5.593651 6.978029 5.003660 3.098717 3.818276 2.605281 0.000000 8.075830 7.848666 9.210656 8.400775 6.287694 6.744197 4.060793 4.876749 5.588160 6.674914 2.194236 3.524151 1.104990 2.807994 4.688159 5.901540 6.461916 7.669458 6.608209 2.513036 4.360035 3.810981 1.789178 0.000000 6.349199 6.137599 7.440647 7.047827 5.416300 5.551112 2.750239 3.442373 3.859742 4.995991 2.206985 2.820381 1.105194 3.526004 3.092571 4.384487 4.695197 5.884695 5.324517 2.533811 3.849193 3.125021 1.787539 1.785116 0.000000 9.534411 9.096926 9.777271 8.027256 5.436374 7.273205 4.193443 4.830612 6.323533 7.210743 2.198844 2.788150 2.831647 1.106646 5.010517 6.063950 7.235439 8.691676 6.484989 3.097659 3.042472 2.629635 2.641663 3.190499 3.847914 0.000000 10.019471 9.349823 10.536234 9.403968 6.955031 8.354408 4.698415 5.879880 6.858005 8.119391 2.194648 3.497056 2.792281 1.104559 5.723188 7.139490 7.912470 9.243297 7.765060 2.520981 3.726155 3.825950 3.145366 2.590811 3.812788 1.784693 0.000000 9.998553 9.008526 9.991478 8.982857 6.712253 8.525366 4.126737 5.517789 6.456053 7.841271 2.209564 2.778035 3.526521 1.106259 5.285106 6.854440 7.582166 8.929838 7.560117 2.516060 2.485364 3.195080 3.843417 3.817558 4.387526 1.790104 1.786964 0.000000 6.105362 4.604661 5.990564 6.890619 6.035843 6.692699 1.023762 3.263077 2.435186 4.611592 2.906445 2.169566 3.542533 4.277687 2.017637 4.317975 3.770443 4.809537 5.707849 2.706922 2.510162 3.013338 4.172042 4.386789 3.118533 4.822296 5.017541 4.430457 0.000000 C9H10Cl6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.84109999999987 AuxInfo=1/0/N:13,14,12,11,16,17,15,19,18,4,5,6,1,2,3,7,10,8,9/E:(1,2)(5,6)(8,9)(10,11,12,13,14,15)(18,19)/CRV:5.3,6.3,7.3,17.2,18.2,19.2/rA:29ClClClClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s7s11;s11;s11;s7s8s9;s8s10;s9s10;s1s2s3s17;s4s5s6s16;s11;s12;s12;s13;s13;s13;s14;s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2278828 0.1613831 0.1108502 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= 12561 NPrTT= 59076 LenC2= 9957 LenP2D= 29086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.91D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3326.70682798816 -3326.10865728399 0.598170704172 -3326.90434943589 -0.795692151898 -3326.90708252238 -0.002733086489 -3326.98448754978 -0.077405027408 -3327.04143760017 -0.056950050391 -3327.04519781470 -0.003760214529 -3327.04588290478 -0.000685090077 -3327.04594926787 -0.000066363091 -3327.04595884468 -0.000009576811 -3327.04602845263 -0.000069607943 -3327.04602780226 0.000000650363 -3327.04602832537 -0.000000523104 -3327.04602921410 -0.000000888734 -3327.04602927805 -0.000000063954 -3327.04602928118 -0.000000003123 -3327.04602928191 -0.000000000737 -3327.04602928202 -0.000000000110 -3327.04602928194 0.000000000081 -3327.04602928 19 3.316729708770e+03 -1.256368730030e+04 3.577328174431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073354. IVT= 222328 IEndB= 222328 NGot= 4160749568 MDV= 3602363075 LenX= 3602363075 LenY= 3602296070 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= 33411 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566860046. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.74D-14 1.11D-09 XBig12= 3.95D+02 1.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.74D-14 1.11D-09 XBig12= 2.06D+02 3.04D+00. 87 vectors produced by pass 2 Test12= 1.74D-14 1.11D-09 XBig12= 1.45D+00 1.33D-01. 87 vectors produced by pass 3 Test12= 1.74D-14 1.11D-09 XBig12= 3.26D-03 4.43D-03. 67 vectors produced by pass 4 Test12= 1.74D-14 1.11D-09 XBig12= 2.88D-06 1.32D-04. 23 vectors produced by pass 5 Test12= 1.74D-14 1.11D-09 XBig12= 5.11D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.11D-09 XBig12= 1.54D-13 4.81D-08. 1 vectors produced by pass 7 Test12= 1.74D-14 1.11D-09 XBig12= 2.52D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.844 19.857 193.012 6.215 4.791 149.276 390.832 57.964 365.139 20.647 16.390 286.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748S 2017-04-30T21:09:25.000+02:00 -100.72799 -100.72685 -100.72649 -100.72623 -100.72549 -100.72548 -14.06797 -14.04825 -14.04668 -14.04028 -10.08977 -10.08898 -10.05203 -10.03357 -10.03340 -9.95588 -9.92866 -9.90146 -9.89583 -9.20672 -9.20560 -9.20504 -9.20482 -9.20406 -9.20403 -7.03364 -7.03255 -7.03187 -7.03177 -7.03097 -7.03090 -7.01838 -7.01789 -7.01725 -7.01677 -7.01674 -7.01654 -7.01641 -7.01602 -7.01580 -7.01577 -7.01536 -7.01531 -0.99402 -0.91797 -0.89231 -0.86072 -0.84716 -0.84130 -0.76826 -0.76679 -0.76673 -0.76580 -0.74788 -0.68983 -0.67717 -0.64274 -0.63052 -0.59769 -0.56057 -0.55139 -0.52642 -0.51638 -0.46970 -0.46524 -0.45850 -0.43888 -0.43759 -0.43671 -0.42332 -0.41833 -0.41702 -0.40442 -0.37582 -0.35803 -0.35521 -0.34810 -0.34699 -0.33237 -0.32062 -0.31167 -0.30798 -0.30693 -0.30503 -0.30313 -0.30230 -0.29727 -0.29255 -0.28524 -0.28175 -0.27929 -0.27836 -0.26810 -0.26696 -0.24678 -0.24231 -0.24129 -0.12954 -0.10901 -0.09323 -0.09211 -0.05281 -0.04409 -0.03688 -0.01529 0.03917 0.04813 0.06656 0.08787 0.10119 0.10186 0.10472 0.11587 0.12930 0.13568 0.13695 0.14163 0.15488 0.16053 0.16909 0.17327 0.18593 0.18669 0.19318 0.20690 0.22778 0.23689 0.24856 0.25954 0.26779 0.27443 0.28105 0.29363 0.30106 0.30740 0.30993 0.31160 0.32129 0.32880 0.33480 0.34241 0.35065 0.35601 0.35920 0.37503 0.38589 0.39933 0.41918 0.43287 0.43456 0.43757 0.44388 0.45076 0.46423 0.48049 0.50242 0.51854 0.53401 0.54048 0.55651 0.55988 0.56695 0.56910 0.59503 0.60049 0.61830 0.62356 0.63833 0.64683 0.66214 0.67190 0.67502 0.68713 0.69555 0.70329 0.70827 0.73115 0.73484 0.74983 0.75088 0.75660 0.76668 0.77386 0.78086 0.80217 0.81579 0.83717 0.84554 0.86517 0.91223 0.92682 0.93288 0.93996 0.95875 0.96580 0.99056 1.00184 1.01269 1.02673 1.04088 1.06552 1.06799 1.07689 1.11074 1.12708 1.13941 1.16289 1.19349 1.22861 1.24636 1.31400 1.35451 1.43676 1.44889 1.51091 5.84419 5.84913 5.85116 5.85138 5.86982 5.87528 5.87884 5.88281 5.88579 5.88620 5.89270 5.89347 5.89441 5.89675 5.89820 5.90106 5.90596 5.90754 8.57387 8.65162 8.67196 8.70193 8.72389 8.75115 22.35915 22.40679 22.41356 22.47926 22.50198 22.52284 22.59159 22.61901 22.64068 31.43717 31.47343 31.51566 31.53083 217.44853 217.53642 217.54969 217.58014 217.60747 217.63908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H 0.121266 0.130310 0.113910 0.127322 0.125158 0.110076 -0.324469 -0.036001 -0.026157 0.072114 -0.035429 -0.380605 -0.685782 -0.691660 0.034381 0.300972 0.284045 -0.780525 -0.778902 0.192944 0.226483 0.257351 0.218905 0.219513 0.221405 0.215207 0.223707 0.212815 0.331647 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 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C 0.121266 0.130310 0.113910 0.127322 0.125158 0.110076 0.007178 -0.036001 -0.026157 0.072114 0.157515 0.103230 -0.025959 -0.039931 0.034381 0.300972 0.284045 -0.780525 -0.778902 0.00000 -2.03590717e+00 -1.53438920e+00 -3.32068750e-01 2.28843852e+02 1.98570013e+01 1.93011581e+02 6.21466047e+00 4.79057897e+00 1.49276434e+02 -8.4260 -7.0824 -3.3841 -0.0017 0.0019 0.0021 6.5459 8.3611 18.7170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0174 6.9448 18.5217 32.8484 47.1989 63.2281 78.5973 106.4178 124.1907 150.8010 165.6295 178.1377 188.2195 198.0831 208.4618 222.8872 226.5225 247.4610 252.5914 274.2326 282.9343 295.1225 311.1419 329.3167 369.0367 379.0791 404.5454 409.9852 434.6245 557.4407 606.3287 609.2322 636.9683 660.3332 666.9003 736.7027 751.1516 768.6287 772.6968 783.9023 812.2060 836.2572 895.7318 903.3839 913.9462 932.5000 961.4493 978.7834 1012.4292 1099.1259 1133.5437 1144.1742 1178.7275 1187.3748 1259.5216 1290.9449 1296.7214 1330.6962 1338.8903 1350.5343 1380.1155 1384.8024 1399.6985 1456.7667 1463.6972 1468.1080 1472.7038 1482.2337 1487.0451 1499.6317 1590.4774 2956.4755 2974.1012 2978.5285 2994.0033 3065.8283 3075.1129 3076.9986 3081.6959 3086.5458 3534.0548 16.4236 31.7132 3.4100 4.0312 3.3768 12.1127 22.5917 14.7075 4.3614 12.9718 5.3349 27.4679 1.5155 2.7645 11.0147 13.3414 1.2157 5.6622 17.3558 7.1869 7.9475 7.2197 13.6634 4.6914 5.8794 21.4581 5.8021 1.8832 5.5329 4.2125 12.5880 6.1186 2.7789 7.0285 2.1981 10.4227 9.4145 11.7037 11.1877 8.8136 2.6929 11.8840 5.4844 1.7310 1.2851 1.8658 1.5228 5.3562 5.7968 3.2829 2.2581 3.1596 1.8394 4.0520 1.3750 2.1572 2.5073 4.3683 1.4382 1.4530 1.2182 2.7743 1.2592 1.4258 1.4505 1.0936 1.2915 1.0520 1.0548 4.1649 5.5894 1.0838 1.0359 1.0361 1.0646 1.1000 1.0996 1.0998 1.0991 1.0986 1.0765 0.0002 0.0009 0.0007 0.0026 0.0044 0.0285 0.0822 0.0981 0.0396 0.1738 0.0862 0.5136 0.0316 0.0639 0.2820 0.3905 0.0368 0.2043 0.6524 0.3184 0.3748 0.3705 0.7793 0.2998 0.4718 1.8168 0.5595 0.1865 0.6158 0.7712 2.7266 1.3380 0.6643 1.8057 0.5760 3.3329 3.1297 4.0739 3.9356 3.1910 1.0466 4.8966 2.5926 0.8323 0.6325 0.9559 0.8293 3.0233 3.5008 2.3367 1.7095 2.4370 1.5058 3.3658 1.2851 2.1182 2.4840 4.5575 1.5190 1.5615 1.3671 3.1346 1.4534 1.7828 1.8309 1.3888 1.6503 1.3618 1.3743 5.5185 8.3305 5.5817 5.3987 5.4159 5.6226 6.0916 6.1262 6.1350 6.1502 6.1662 7.9215 0.0313 0.0093 0.0885 0.0121 0.0491 0.0646 0.0401 0.2593 1.3112 1.0788 1.9829 0.1068 0.8045 1.4028 0.5134 0.1528 0.2530 0.3082 0.2099 0.4107 0.8487 0.7326 1.1414 1.0081 0.6561 0.1939 0.1488 1.1719 1.2416 27.6445 1.1873 15.6921 220.3184 85.8916 28.4127 175.2023 194.4774 4.7306 65.0471 11.1640 9.7738 1.3024 30.5083 4.0842 5.1314 5.2051 2.0918 53.4190 28.3494 4.6690 12.5144 27.9767 3.3992 32.7895 20.4364 40.9347 18.7180 1.2922 9.7987 4.6698 11.3043 163.4427 6.4994 56.1583 76.2264 18.0056 40.0158 14.0670 38.2704 234.1370 703.7891 29.6615 34.5327 15.3101 45.0614 28.5397 27.2588 23.3641 59.7388 20.8807 74.4804 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.13 0.24 -0.12 -0.05 -0.01 0.31 -0.09 -0.23 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