Gaussian 09 GINC-KIMIK2101 CBGUSER 000153924 EM64L-G09RevD.01 1-Sep-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 291.0905999999998 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10081.inp" -scrdir="/scratch/" chk=000153924.chk nprocshared=8 mem=21GB #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 000153924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 9 13 10 14 6 7 8 9 11 10 12 13 14 15 16 17 21 18 22 23 24 19 25 20 26 19 27 20 28 1.7189 1.719 1.3339 1.3415 1.3338 1.3416 1.4651 1.4651 1.4076 1.4211 1.4198 1.4209 1.42 1.3861 1.3861 1.3918 1.3919 1.397 1.0832 1.3968 1.0832 1.0869 1.0869 1.3896 1.0903 1.3897 1.0903 1.3804 1.0867 1.3805 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 7 5 5 9 5 5 10 5 5 13 3 3 6 4 4 7 6 6 17 7 7 18 3 3 8 4 4 8 9 9 19 10 10 20 11 11 19 12 12 20 1 1 15 2 2 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 7 8 8 9 11 11 10 12 12 13 14 14 6 15 15 7 16 16 17 21 21 18 22 22 8 23 23 8 24 24 19 25 25 20 26 26 19 27 27 20 28 28 15 17 17 16 18 18 117.9608 117.9595 129.6316 115.1857 115.1828 118.5903 125.7748 115.5753 118.5954 125.7724 115.5721 120.2363 120.2377 119.5259 122.9847 116.4278 120.5732 122.9886 116.4205 120.577 122.9821 121.4919 115.4319 122.9857 121.4866 115.4347 124.3847 114.0535 121.5601 124.381 114.0511 121.5662 121.9725 118.9807 119.0371 121.9679 118.9841 119.038 119.5688 119.2814 121.1437 119.572 119.2828 121.1392 120.4318 120.4532 119.0912 120.4281 120.461 119.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 9 9 14 14 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 3 3 6 6 4 4 7 7 6 6 21 21 7 7 22 22 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 13 13 10 10 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 15 8 23 7 16 8 24 9 11 9 11 10 12 10 12 13 14 13 14 3 15 3 15 17 21 17 21 4 16 4 16 18 22 18 22 3 23 3 23 4 24 4 24 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 2.4402 -176.1902 -4.1972 176.2718 2.445 -176.2032 -4.2018 176.2732 171.118 -11.8232 -8.9011 168.1577 171.1 -11.8539 -8.8809 168.1652 7.4909 -172.5138 -172.5254 7.47 4.2165 -177.208 -173.1383 5.4373 177.9298 -5.7597 -4.9332 171.3773 4.2037 -177.2024 -173.1396 5.4542 177.9284 -5.7402 -4.9468 171.3847 -1.0983 178.3992 178.9064 -1.5962 -1.0846 178.4062 178.9107 -1.5984 176.1185 -2.7326 -2.5471 178.6017 176.1227 -2.7104 -2.5603 178.6066 1.3374 -179.5509 -175.1792 3.9325 1.3425 -179.5412 -175.1936 3.9227 -179.5533 -1.3184 -0.7027 177.5322 -179.5504 -1.3146 -0.7179 177.5179 -179.8496 1.9159 1.0558 -177.1787 -179.8488 1.916 1.0518 -177.1834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8936 LenP2D= 29336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01531 0.01678 0.01693 0.01747 0.01821 0.01961 0.02014 0.02027 0.02090 0.02148 0.02149 0.02157 0.02191 0.02213 0.02215 0.02228 0.02232 0.02263 0.02266 0.02296 0.02332 0.02344 0.02389 0.02405 0.02419 0.14172 0.14997 0.15959 0.15991 0.15996 0.15997 0.16032 0.16097 0.19648 0.22397 0.22594 0.23130 0.23496 0.23807 0.24520 0.24556 0.24702 0.24742 0.24928 0.24983 0.25068 0.26560 0.28674 0.33708 0.34779 0.34820 0.35173 0.35175 0.35193 0.35261 0.35516 0.35606 0.35615 0.37172 0.38684 0.39637 0.40678 0.41813 0.43784 0.44060 0.45053 0.46182 0.46293 0.46625 0.46807 0.47506 0.48288 0.48307 0.51108 0.54163 0.55200 0.57255 0.57623 RFO step: Lambda=-3.67377028D-07. 1 2 0.00096050 0.00000039 0.00000029 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 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43529 3.43529 2.64795 2.51852 2.64795 2.51852 2.75970 2.75970 2.70548 2.74374 2.70751 2.74374 2.70751 2.72360 2.72360 2.69712 2.69712 2.64552 2.06223 2.64552 2.06223 2.07477 2.07477 2.63078 2.06439 2.63078 2.06439 2.68277 2.06654 2.68277 2.06654 2.03972 2.03972 2.22072 2.03123 2.03123 2.05417 2.18550 2.04173 2.05417 2.18551 2.04173 2.09529 2.09529 2.09261 2.15899 2.01888 2.10470 2.15899 2.01888 2.10470 2.12780 2.09965 2.05339 2.12780 2.09965 2.05338 2.16997 2.03736 2.07552 2.16997 2.03736 2.07552 2.08435 2.05670 2.14168 2.08435 2.05670 2.14168 2.08136 2.10468 2.09698 2.08136 2.10468 2.09698 2.09064 2.07138 2.12057 2.09064 2.07138 2.12057 0.05180 -3.05183 -0.09542 3.07432 0.05179 -3.05184 -0.09542 3.07433 2.95281 -0.25501 -0.18879 2.88658 2.95280 -0.25501 -0.18879 2.88658 0.15421 -2.98738 -2.98738 0.15421 0.09273 -3.08861 -2.98816 0.11368 3.12205 -0.09495 -0.08534 2.98084 0.09273 -3.08861 -2.98816 0.11368 3.12205 -0.09495 -0.08534 2.98084 -0.00968 3.10319 3.13192 -0.03840 -0.00967 3.10319 3.13192 -0.03840 3.04692 -0.06315 -0.05798 3.11514 3.04693 -0.06314 -0.05798 3.11514 0.00086 3.12282 -3.06723 0.05473 0.00086 3.12282 -3.06723 0.05473 -3.13517 -0.03130 -0.02671 3.07717 -3.13517 -0.03130 -0.02671 3.07717 -3.11848 0.06043 0.04266 -3.06162 -3.11847 0.06043 0.04266 -3.06162 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00004 0.00015 0.00012 0.00002 0.00012 0.00002 0.00010 0.00010 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00006 0.00002 0.00006 0.00002 0.00011 0.00003 0.00011 0.00003 0.00002 0.00002 -0.00008 0.00004 0.00004 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00006 -0.00006 0.00012 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00026 0.00026 0.00014 0.00005 0.00014 0.00005 0.00006 0.00006 0.00025 0.00012 0.00009 0.00012 0.00009 0.00021 0.00021 0.00014 0.00014 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00007 0.00003 0.00007 0.00003 0.00020 0.00007 0.00020 0.00007 0.00007 0.00007 -0.00025 0.00012 0.00012 -0.00008 -0.00020 0.00028 -0.00008 -0.00020 0.00028 -0.00020 -0.00020 0.00040 -0.00005 0.00017 -0.00012 -0.00005 0.00017 -0.00012 -0.00023 -0.00022 0.00045 -0.00023 -0.00022 0.00045 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00012 0.00020 -0.00008 -0.00012 0.00020 -0.00008 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 -0.00010 -0.00005 0.00016 -0.00010 -0.00005 0.00016 0.00031 0.00029 -0.00040 -0.00039 0.00031 0.00029 -0.00041 -0.00038 -0.00067 -0.00064 -0.00067 -0.00064 -0.00067 -0.00064 -0.00067 -0.00064 0.00060 0.00060 0.00060 0.00060 0.00023 0.00026 0.00021 0.00024 -0.00003 -0.00006 -0.00001 -0.00004 0.00023 0.00026 0.00021 0.00024 -0.00003 -0.00006 -0.00001 -0.00003 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00019 -0.00012 -0.00021 -0.00014 -0.00019 -0.00012 -0.00021 -0.00014 -0.00024 -0.00008 -0.00019 -0.00003 -0.00024 -0.00008 -0.00019 -0.00003 -0.00018 -0.00003 -0.00025 -0.00010 -0.00018 -0.00003 -0.00025 -0.00010 0.00041 0.00026 0.00025 0.00010 0.00041 0.00026 0.00025 0.00009 -0.00018 -0.00018 -0.00021 -0.00001 -0.00021 -0.00001 -0.00012 -0.00012 0.00015 0.00011 -0.00002 0.00011 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00009 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 0.00006 0.00002 0.00006 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00012 0.00006 0.00006 -0.00003 -0.00011 0.00012 -0.00003 -0.00012 0.00012 -0.00008 -0.00008 0.00016 0.00004 0.00013 -0.00018 0.00004 0.00013 -0.00018 -0.00004 -0.00011 0.00014 -0.00004 -0.00011 0.00015 0.00004 -0.00009 0.00004 0.00004 -0.00009 0.00004 0.00011 0.00016 -0.00027 0.00011 0.00016 -0.00027 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00005 -0.00004 -0.00006 0.00009 0.00013 0.00046 -0.00006 0.00009 0.00013 0.00045 0.00029 -0.00010 0.00030 -0.00010 0.00030 -0.00010 0.00030 -0.00010 -0.00025 -0.00025 -0.00024 -0.00024 -0.00015 -0.00030 0.00022 0.00006 0.00023 0.00018 -0.00016 -0.00021 -0.00016 -0.00031 0.00022 0.00007 0.00023 0.00018 -0.00017 -0.00022 0.00004 -0.00030 0.00004 -0.00030 0.00003 -0.00030 0.00003 -0.00030 -0.00010 -0.00001 0.00004 0.00013 -0.00010 -0.00001 0.00004 0.00013 0.00014 -0.00020 0.00020 -0.00014 0.00014 -0.00020 0.00020 -0.00014 0.00019 -0.00005 0.00011 -0.00013 0.00020 -0.00005 0.00012 -0.00013 -0.00028 -0.00004 0.00006 0.00031 -0.00028 -0.00003 0.00006 0.00031 0.00008 0.00008 -0.00006 0.00004 -0.00006 0.00004 -0.00006 -0.00006 0.00040 0.00023 0.00007 0.00023 0.00007 0.00019 0.00019 0.00008 0.00008 -0.00002 0.00004 -0.00002 0.00004 0.00003 0.00003 0.00013 0.00005 0.00013 0.00005 0.00022 0.00008 0.00022 0.00008 0.00010 0.00010 -0.00036 0.00018 0.00018 -0.00011 -0.00032 0.00040 -0.00011 -0.00032 0.00041 -0.00028 -0.00028 0.00056 -0.00001 0.00031 -0.00030 -0.00001 0.00031 -0.00030 -0.00027 -0.00033 0.00060 -0.00027 -0.00033 0.00060 0.00005 -0.00015 0.00010 0.00005 -0.00015 0.00010 -0.00001 0.00036 -0.00036 -0.00001 0.00036 -0.00036 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00009 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00011 0.00025 0.00038 -0.00028 0.00007 0.00025 0.00038 -0.00028 0.00007 -0.00038 -0.00074 -0.00037 -0.00074 -0.00037 -0.00074 -0.00038 -0.00074 0.00035 0.00035 0.00035 0.00035 0.00007 -0.00005 0.00043 0.00031 0.00020 0.00013 -0.00017 -0.00025 0.00007 -0.00005 0.00043 0.00031 0.00021 0.00013 -0.00018 -0.00025 -0.00001 -0.00037 -0.00001 -0.00037 -0.00002 -0.00037 -0.00001 -0.00037 -0.00029 -0.00013 -0.00017 -0.00001 -0.00029 -0.00013 -0.00017 -0.00001 -0.00010 -0.00028 0.00001 -0.00017 -0.00010 -0.00028 0.00002 -0.00017 0.00001 -0.00008 -0.00014 -0.00023 0.00002 -0.00008 -0.00014 -0.00023 0.00013 0.00022 0.00031 0.00040 0.00013 0.00022 0.00031 0.00040 3.43537 3.43537 2.64788 2.51856 2.64788 2.51856 2.75964 2.75964 2.70588 2.74397 2.70758 2.74397 2.70758 2.72379 2.72379 2.69720 2.69720 2.64549 2.06226 2.64549 2.06226 2.07480 2.07480 2.63091 2.06444 2.63091 2.06444 2.68299 2.06662 2.68299 2.06662 2.03981 2.03981 2.22035 2.03142 2.03142 2.05406 2.18519 2.04214 2.05406 2.18519 2.04214 2.09501 2.09501 2.09317 2.15898 2.01918 2.10440 2.15898 2.01918 2.10440 2.12753 2.09932 2.05398 2.12753 2.09932 2.05398 2.17001 2.03721 2.07562 2.17001 2.03721 2.07562 2.08434 2.05706 2.14132 2.08434 2.05706 2.14132 2.08139 2.10474 2.09689 2.08139 2.10474 2.09689 2.09052 2.07138 2.12068 2.09052 2.07138 2.12068 0.05204 -3.05146 -0.09570 3.07440 0.05204 -3.05146 -0.09570 3.07439 2.95243 -0.25575 -0.18916 2.88584 2.95243 -0.25575 -0.18916 2.88584 0.15456 -2.98703 -2.98703 0.15456 0.09280 -3.08866 -2.98773 0.11399 3.12226 -0.09482 -0.08551 2.98059 0.09280 -3.08866 -2.98773 0.11399 3.12226 -0.09482 -0.08551 2.98059 -0.00969 3.10282 3.13190 -0.03877 -0.00969 3.10282 3.13190 -0.03877 3.04664 -0.06328 -0.05815 3.11512 3.04664 -0.06328 -0.05815 3.11512 0.00076 3.12254 -3.06722 0.05456 0.00076 3.12254 -3.06722 0.05456 -3.13516 -0.03137 -0.02684 3.07694 -3.13516 -0.03138 -0.02684 3.07694 -3.11835 0.06065 0.04297 -3.06122 -3.11835 0.06065 0.04297 -3.06122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000037 0.003421 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724495e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 9 13 10 14 6 7 8 9 11 10 12 13 14 15 16 17 21 18 22 23 24 19 25 20 26 19 27 20 28 1.8179 1.8179 1.4012 1.3327 1.4012 1.3327 1.4604 1.4604 1.4317 1.4519 1.4328 1.4519 1.4328 1.4413 1.4413 1.4273 1.4273 1.3999 1.0913 1.3999 1.0913 1.0979 1.0979 1.3921 1.0924 1.3921 1.0924 1.4197 1.0936 1.4197 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 6 6 7 5 5 9 5 5 10 5 5 13 3 3 6 4 4 7 6 6 17 7 7 18 3 3 8 4 4 8 9 9 19 10 10 20 11 11 19 12 12 20 1 1 15 2 2 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 7 8 8 9 11 11 10 12 12 13 14 14 6 15 15 7 16 16 17 21 21 18 22 22 8 23 23 8 24 24 19 25 25 20 26 26 19 27 27 20 28 28 15 17 17 16 18 18 116.8671 116.8671 127.2377 116.3811 116.3811 117.6951 125.2202 116.9827 117.6951 125.2202 116.9826 120.0512 120.0513 119.8975 123.7008 115.673 120.5902 123.7008 115.673 120.5902 121.914 120.3009 117.6503 121.914 120.3009 117.6503 124.3299 116.7324 118.9186 124.3299 116.7324 118.9186 119.4245 117.8405 122.709 119.4244 117.8405 122.709 119.253 120.5893 120.1481 119.253 120.5893 120.1481 119.7846 118.6812 121.4998 119.7846 118.6813 121.4997 -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|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 9 9 14 14 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 3 3 6 6 4 4 7 7 6 6 21 21 7 7 22 22 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 13 13 10 10 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 15 8 23 7 16 8 24 9 11 9 11 10 12 10 12 13 14 13 14 3 15 3 15 17 21 17 21 4 16 4 16 18 22 18 22 3 23 3 23 4 24 4 24 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 2.9676 -174.8571 -5.4672 176.1458 2.9676 -174.8573 -5.4672 176.146 169.1833 -14.6112 -10.8168 165.3887 169.1831 -14.6112 -10.8167 165.389 8.8356 -171.1645 -171.1645 8.8354 5.3129 -176.9646 -171.2089 6.5136 178.8806 -5.4401 -4.8896 170.7897 5.313 -176.9645 -171.2091 6.5135 178.8804 -5.4403 -4.8896 170.7897 -0.5545 177.7997 179.4456 -2.2003 -0.5543 177.7996 179.4456 -2.2004 174.5759 -3.618 -3.3219 178.4842 174.576 -3.6179 -3.3218 178.4842 0.0493 178.9246 -175.7395 3.1358 0.0493 178.9247 -175.7395 3.1359 -179.6322 -1.7932 -1.5303 176.3087 -179.6323 -1.7932 -1.5303 176.3088 -178.6755 3.4623 2.4441 -175.418 -178.6754 3.4623 2.4441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0905999999998 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.106513 0.000000 5.011625 8.855242 0.000000 8.855057 5.011675 4.819154 0.000000 6.032981 6.033111 2.854698 2.854683 0.000000 4.569955 7.093943 2.421310 4.306586 1.465138 0.000000 7.093850 4.570128 4.306573 2.421164 1.465090 2.651693 0.000000 6.709366 6.709504 2.412720 2.412724 1.407600 2.425537 2.425456 0.000000 4.009112 8.423317 1.333910 5.059229 2.481695 1.421076 3.885462 2.751282 0.000000 8.423090 4.009314 5.059146 1.333820 2.481609 3.885388 1.420948 2.751188 4.946720 0.000000 3.990209 7.157460 3.654644 5.325317 2.568031 1.419832 3.238291 3.768018 2.403630 4.620390 0.000000 7.157488 3.990274 5.325465 3.654594 2.568093 3.238359 1.419981 3.768091 4.620576 2.403607 3.229200 0.000000 6.241863 8.088744 1.341544 3.652576 2.422293 2.737049 3.713177 1.386075 2.292844 4.133725 4.141613 4.959003 0.000000 8.088601 6.241999 3.652560 1.341587 2.422318 3.713257 2.736967 1.386084 4.133825 2.292788 4.958930 4.141671 2.395005 0.000000 2.702779 9.514224 2.317101 6.438368 3.765649 2.443060 5.079769 4.141961 1.391789 6.247084 2.745684 5.584865 3.545871 5.522417 0.000000 9.514102 2.702909 6.438402 2.317016 3.765672 5.079782 2.443079 4.141968 6.247196 1.391886 5.584754 2.745699 5.522422 3.545872 7.498120 0.000000 2.695373 8.436561 4.126216 6.663451 3.846151 2.475297 4.628300 4.890858 2.797955 6.010980 1.397003 4.532887 4.955705 6.175910 2.387815 6.975513 0.000000 8.436383 2.695624 6.663436 4.126141 3.846062 4.628168 2.475311 4.890811 6.010983 2.797968 4.532665 1.396821 6.175852 4.955695 6.975426 2.387920 5.778774 0.000000 1.718853 9.534404 3.609908 7.141701 4.314888 2.851257 5.396604 5.042555 2.432323 6.710227 2.400063 5.564914 4.720206 6.413644 1.389587 7.825797 1.380388 6.892185 0.000000 9.534292 1.718950 7.141792 3.609908 4.314923 5.396600 2.851334 5.042617 6.710353 2.432450 5.564780 2.400005 6.413704 4.720287 7.825814 1.389698 6.892259 1.380458 7.918928 0.000000 4.797939 6.384681 4.576464 5.302558 2.856453 2.189963 3.019603 4.207282 3.404825 4.384071 1.083173 2.623366 4.854604 5.206349 3.823686 5.124787 2.103457 3.769378 3.347762 4.891220 0.000000 6.384657 4.798123 5.302669 4.576456 2.856453 3.019574 2.190104 4.207335 4.384175 3.404835 2.623275 1.083246 5.206391 4.854674 5.124836 3.823796 3.769519 2.103385 4.891300 3.347811 1.945597 0.000000 7.046218 8.753135 2.041989 3.994113 3.418186 3.821646 4.584338 2.163229 3.242695 4.752049 5.220382 5.899376 1.086898 2.653010 4.356582 6.103957 5.981293 7.041845 5.625452 7.131272 5.934125 6.225974 0.000000 8.753071 7.046295 3.994180 2.042005 3.418252 4.584488 3.821568 2.163305 4.752227 3.242621 5.899359 5.220440 2.653121 1.086906 6.104043 4.356524 7.041952 5.981272 7.131279 5.625497 6.225960 5.934215 2.446219 0.000000 2.839127 10.504971 2.525748 7.129924 4.624251 3.424120 6.007487 4.744904 2.143889 7.088193 3.835769 6.607560 3.864530 6.084581 1.090289 8.388474 3.371799 8.003261 2.142526 8.802715 4.912782 6.180466 4.457587 6.512099 0.000000 10.504843 2.839233 7.129948 2.525702 4.624288 6.007519 3.424131 4.744916 7.088309 2.144012 6.607466 3.835780 6.084587 3.864534 8.388474 1.090289 8.003355 3.371917 8.802695 2.142635 6.180439 4.912885 6.512003 4.457508 9.228756 0.000000 2.867250 8.664553 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7.149193 4.097335 5.362816 3.771263 2.568827 3.184236 1.432754 3.803063 4.588566 2.459385 3.146435 0.000000 6.378945 8.269022 1.332744 3.741405 2.488691 2.809890 3.787677 1.441266 2.329717 4.220315 4.223968 5.023457 0.000000 8.269020 6.378946 3.741405 1.332744 2.488691 3.787677 2.809890 1.441266 4.220315 2.329717 5.023457 4.223968 2.495056 0.000000 2.785141 9.610868 2.394448 6.540464 3.810086 2.500854 5.100404 4.207522 1.427255 6.301560 2.832304 5.566367 3.603984 5.643731 0.000000 9.610867 2.785142 6.540465 2.394448 3.810086 5.100404 2.500855 4.207522 6.301560 1.427255 5.566366 2.832304 5.643731 3.603984 7.578691 0.000000 2.792369 8.416924 4.229548 6.702758 3.841999 2.476557 4.575918 4.921206 2.835539 5.982765 1.399948 4.443598 5.021751 6.243001 2.453328 6.959044 0.000000 8.416925 2.792370 6.702759 4.229548 3.841999 4.575918 2.476557 4.921206 5.982766 2.835539 4.443597 1.399947 6.243002 5.021751 6.959045 2.453328 5.680921 0.000000 1.817876 9.551823 3.674659 7.192031 4.309369 2.851197 5.357680 5.066034 2.434629 6.702483 2.432632 5.487383 4.756340 6.486937 1.392149 7.838312 1.419663 6.813051 0.000000 9.551822 1.817876 7.192032 3.674659 4.309370 5.357680 2.851198 5.066035 6.702484 2.434629 5.487382 2.432632 6.486938 4.756341 7.838313 1.392149 6.813051 1.419662 7.865656 0.000000 4.929424 6.332616 4.680274 5.294012 2.838472 2.195773 2.937256 4.213296 3.456788 4.305449 1.091283 2.536206 4.919233 5.225032 3.919693 5.054035 2.137456 3.665692 3.408408 4.777342 0.000000 6.332619 4.929425 5.294015 4.680274 2.838473 2.937257 2.195773 4.213297 4.305451 3.456789 2.536208 1.091283 5.225034 4.919234 5.054037 3.919693 3.665695 2.137456 4.777345 3.408407 1.926564 0.000000 7.235938 8.914606 2.073171 4.038469 3.474300 3.907236 4.645154 2.193869 3.319751 4.813670 5.317628 5.955316 1.097919 2.706326 4.462951 6.198310 6.077809 7.096513 5.706991 7.184613 6.001282 6.241461 0.000000 8.914604 7.235940 4.038469 2.073171 3.474300 4.645155 3.907236 2.193869 4.813670 3.319751 5.955315 5.317629 2.706327 1.097919 6.198310 4.462951 7.096512 6.077810 7.184612 5.706992 6.241459 6.001283 2.453470 0.000000 2.959848 10.599261 2.562709 7.216349 4.655816 3.474437 6.019909 4.791921 2.164891 7.134086 3.923979 6.581812 3.890169 6.189444 1.092427 8.462682 3.457207 7.980185 2.185199 8.809045 5.010624 6.099982 4.542849 6.587023 0.000000 10.599260 2.959848 7.216350 2.562710 4.655817 6.019909 3.474438 4.791921 7.134086 2.164892 6.581811 3.923979 6.189445 3.890169 8.462683 1.092427 7.980184 3.457207 8.809045 2.185199 6.099979 5.010625 6.587024 4.542849 9.296337 0.000000 2.915046 8.655109 5.319164 7.517066 4.735969 3.466947 5.258788 5.907916 3.927846 6.671712 2.171144 4.875482 6.093251 7.174776 3.436704 7.503329 1.093565 5.959137 2.184208 7.181569 2.463561 4.002687 7.154444 8.071538 4.356458 8.550905 0.000000 8.655110 2.915048 7.517067 5.319164 4.735968 5.258788 3.466947 5.907917 6.671713 3.927846 4.875480 2.171143 7.174777 6.093252 7.503330 3.436704 5.959136 1.093565 7.181570 2.184208 4.002683 2.463560 8.071539 7.154445 8.550906 4.356458 6.058170 0.000000 0.5791184 0.1397680 0.1132037 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8916 LenP2D= 29106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1642.72153410207 -1642.78248716732 -0.060953065255 -1642.91491330663 -0.132426139307 -1642.42102756054 0.493885746091 -1642.91570191149 -0.494674350953 -1642.97694868477 -0.061246773280 -1642.97712480583 -0.000176121055 -1642.97717310071 -0.000048294879 -1642.97717533583 -0.000002235126 -1642.97715510307 0.000020232763 -1642.97715483757 0.000000265499 -1642.97715526540 -0.000000427830 -1642.97715570142 -0.000000436018 -1642.97715570746 -0.000000006040 -1642.97715570986 -0.000000002402 -1642.97715570988 -0.000000000019 -1642.97715570993 -0.000000000053 -1642.97715570992 0.000000000012 -1642.97715571 18 1.638400114276e+03 -7.018713372344e+03 2.161023936048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 2818572288 MDV= 2453119057 LenX= 2453119057 LenY= 2453064792 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.17776408e-05 -7.29961656e-01 5.85954164e-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 28 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.040977393 -0.016774915 0.001025694 0.040910034 -0.016761499 -0.001028996 0.007618053 0.060096079 0.004454806 -0.007658068 0.060201095 -0.004452893 -0.000002242 -0.022714165 -0.000031305 0.024514776 -0.017439107 -0.002634350 -0.024544699 -0.017598578 0.002706397 0.000006871 -0.015378678 0.000014703 0.003901068 -0.024240424 -0.000491462 -0.003754624 -0.024287285 0.000460576 0.005077321 -0.009567236 -0.000631530 -0.005265853 -0.009468394 0.000607331 -0.049768451 0.016244109 0.003412789 0.049782338 0.016223052 -0.003427379 -0.033339324 -0.007223797 0.002018089 0.033296343 -0.007334647 -0.001976637 0.024591450 -0.016885008 -0.005631705 -0.024413700 -0.016916297 0.005625820 0.014726332 0.029672414 0.004430507 -0.014727630 0.029760637 -0.004443065 0.006983701 -0.001741286 -0.000027094 -0.006944661 -0.001706041 0.000025400 0.004470468 0.007068128 0.000105462 -0.004478541 0.007061099 -0.000104140 0.000864884 0.004734044 0.000235415 -0.000869544 0.004732806 -0.000246256 -0.001252957 -0.004877353 -0.001578119 0.001254051 -0.004878754 0.001581941 0.060201095 0.018125018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1643.00690530458 -1643.00695620342 -0.000050898838 -1643.00695610472 0.000000098698 -1643.00695662067 -0.000000515948 -1643.00695670671 -0.000000086040 -1643.00695671778 -0.000000011072 -1643.00695671789 -0.000000000106 -1643.00695671809 -0.000000000200 -1643.00695671807 0.000000000015 -1643.00695672 9 1.636890538668e+03 -6.967135715509e+03 2.136133603507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 2818572288 MDV= 2453119057 LenX= 2453119057 LenY= 2453064792 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718284 -100.718284 -14.023067 -14.023066 -9.988822 -9.988818 -9.971909 -9.971902 -9.967631 -9.964129 -9.964128 -9.956716 -9.956700 -9.949264 -9.943577 -9.943572 -9.942435 -9.942426 -9.935911 -9.935904 -9.197271 -9.197267 -7.023085 -7.023085 -7.009379 -7.009379 -7.008810 -7.008810 -0.899198 -0.887099 -0.827275 -0.825222 -0.792693 -0.774398 -0.766504 -0.717749 -0.710442 -0.699100 -0.691390 -0.621126 -0.617505 -0.596155 -0.583227 -0.565028 -0.521465 -0.504402 -0.503258 -0.488982 -0.457650 -0.452694 -0.444201 -0.425985 -0.421358 -0.421025 -0.412130 -0.397606 -0.396990 -0.395868 -0.385741 -0.360412 -0.360280 -0.358298 -0.342653 -0.340327 -0.338194 -0.319462 -0.298362 -0.294666 -0.283302 -0.282733 -0.260517 -0.249048 -0.239338 -0.235419 -0.227909 -0.220194 -0.120415 -0.107495 -0.070767 -0.067367 -0.035236 -0.030661 -0.026797 -0.022682 0.027359 0.070958 0.073490 0.097757 0.101912 0.110190 0.120191 0.122064 0.130621 0.133405 0.141627 0.146629 0.160583 0.162929 0.171806 0.179629 0.182257 0.190671 0.217266 0.217507 0.226087 0.226167 0.242306 0.245092 0.254027 0.257363 0.269142 0.273176 0.279466 0.286916 0.293940 0.294662 0.300174 0.302511 0.310136 0.320263 0.322567 0.324111 0.332953 0.336910 0.339630 0.352924 0.358601 0.368462 0.376730 0.379292 0.382665 0.387049 0.391137 0.394419 0.404974 0.405379 0.411610 0.423774 0.436955 0.445245 0.445687 0.449248 0.462191 0.481633 0.491936 0.507189 0.507515 0.521423 0.521551 0.534787 0.538313 0.541823 0.567517 0.590302 0.599375 0.602541 0.604996 0.633031 0.635805 0.640125 0.644150 0.651102 0.658474 0.679019 0.687045 0.689082 0.726096 0.727421 0.738969 0.761124 0.780188 0.789531 0.794533 0.799623 0.842634 0.865044 0.901861 0.916647 0.943555 0.943925 0.955848 0.966019 0.968848 0.977508 0.989391 0.997185 1.010596 1.090389 1.094175 1.106392 1.124747 1.141170 1.146108 1.192344 1.200307 1.228925 1.266893 1.268027 1.315904 1.339863 1.410945 1.428974 1.469961 1.525678 5.860589 5.860809 5.893692 5.893965 5.895761 5.896596 8.792388 8.807183 22.224810 22.399430 22.449650 22.535158 22.537321 22.554474 22.567436 22.573755 22.608193 22.662303 22.671091 22.680212 22.683562 22.738816 22.758733 22.773111 31.530993 31.540286 217.694192 217.710849 137.016868 137.016880 22.045446 22.045422 15.955824 15.956269 15.953388 15.954156 15.953379 15.953189 15.953558 15.952489 15.954089 15.951603 15.953874 15.954499 15.953364 15.954304 15.952551 15.953235 21.398139 21.398133 20.479017 20.479020 20.497510 20.497510 20.497811 20.497811 1.770786 1.864009 1.922566 1.994680 1.966757 2.251327 2.004854 1.791315 1.694600 1.865518 2.038587 1.669298 1.736160 1.722324 1.581489 1.396156 1.836447 1.231895 1.284147 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0.03493 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97471 1.01019 1.09022 0.92723 1.78533 1.79973 1.80236 0.22859 0.22744 0.22780 0.70237 0.88616 0.91337 0.62385 0.89458 0.97362 0.74384 1.22401 0.97471 1.01019 1.09022 0.92723 1.78533 1.79973 1.80236 0.22859 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0.96248 0.74058 0.21854 0.18760 0.21331 1.17436 0.81395 0.75317 0.55523 0.93699 0.91545 0.76889 0.17650 -0.01159 0.20347 1.17436 0.81395 0.75317 0.55523 0.93699 0.91544 0.76889 0.17650 -0.01159 0.20346 1.17438 0.81404 0.75240 0.54299 0.90177 0.93933 0.77505 -0.03527 0.17184 0.21788 1.17438 0.81404 0.75240 0.54299 0.90177 0.93933 0.77506 -0.03527 0.17185 0.21788 1.17450 0.81394 0.74913 0.67923 0.78612 0.92564 0.82298 -0.04978 -0.02095 0.23734 1.17450 0.81394 0.74913 0.67923 0.78612 0.92563 0.82299 -0.04978 -0.02095 0.23733 0.51634 0.23601 0.51634 0.23601 0.51473 0.22896 0.51473 0.22896 0.50644 0.20041 0.50644 0.20041 0.51097 0.22759 0.51097 0.22759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl N N C C C C C C C C C C C C C C C C H H H H H H H H -0.035396 -0.035396 -0.010073 -0.010073 0.277916 0.290900 0.290900 0.305276 -0.057257 -0.057258 -0.348527 -0.348527 -0.530807 -0.530807 -0.286416 -0.286416 -0.254409 -0.254408 -0.118150 -0.118150 0.247649 0.247649 0.256309 0.256309 0.293143 0.293143 0.261438 0.261438 0.00000 -2.09349252e-06 -5.25263904e-01 1.55986750e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.3351 0.0000 1.3351 -149.9158 -118.6340 -131.4123 0.0002 1.8032 -0.0004 -16.5951 14.6867 1.9084 0.0002 1.8032 -0.0004 0.0004 86.0971 -0.0060 -0.0002 39.7467 -0.0025 0.0003 29.1137 -0.0018 -3.1274 -9126.5575 -2146.1080 -179.0586 0.0147 -13.0575 0.0205 0.0235 4.3500 0.0334 -1963.4302 -1517.1707 -440.1393 0.0134 36.1632 0.0030 0 -1643.0069567 8.001E-9 5.213E-5 -12.3380467,10.9191897,1.418857,0.0001439,1.3406328,-0.0003078 C01 [X(C16H8Cl2N2)] -0.0000021 -0.5252639 0.0000156 @ -0.000018217 -0.000000425 -0.000003276 0.000018001 -0.000000379 0.000003319 0.000011815 -0.000020169 0.000000605 -0.000011923 -0.000019760 -0.000000581 0.000000042 -0.000136234 -0.000000114 0.000043503 -0.000098247 -0.000009041 -0.000043260 -0.000098282 0.000008901 -0.000000075 0.000162596 0.000000174 -0.000060422 0.000175354 0.000023659 0.000060422 0.000175006 -0.000023588 0.000024336 -0.000106929 -0.000025217 -0.000024825 -0.000106990 0.000025445 -0.000089090 -0.000007465 -0.000006459 0.000089215 -0.000007537 0.000006148 0.000026113 0.000029263 0.000001140 -0.000026081 0.000028731 -0.000001049 0.000086594 0.000015415 -0.000003715 -0.000086363 0.000015266 0.000003700 -0.000084734 0.000001120 0.000004642 0.000084856 0.000001649 -0.000004803 0.000051892 0.000028503 0.000012441 -0.000051779 0.000028670 -0.000012496 -0.000008768 0.000013621 0.000007584 0.000008750 0.000013603 -0.000007445 -0.000038723 -0.000018929 -0.000010094 0.000038682 -0.000018885 0.000010107 -0.000009207 -0.000024283 -0.000020398 0.000009247 -0.000024284 0.000020410 291.0905999999998 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000153924 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H8Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0905999999998 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10955.inp" -scrdir="/scratch/" chk=000153924-Freq.chk nprocshared=8 mem=21GB #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 000153924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000052 0.003586 0.001400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.362449e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.1046071703 232 536 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0905999999998 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.179722 0.000000 5.171501 9.007103 0.000000 9.007101 5.171501 4.898497 0.000000 6.126801 6.126803 2.913148 2.913149 0.000000 4.668662 7.143810 2.515796 4.359224 1.460370 0.000000 7.143810 4.668664 4.359224 2.515796 1.460370 2.616570 0.000000 6.838811 6.838812 2.453569 2.453568 1.431680 2.457728 2.457727 0.000000 4.115253 8.508492 1.401234 5.126549 2.492328 1.451924 3.879995 2.781883 0.000000 8.508490 4.115254 5.126549 1.401233 2.492329 3.879995 1.451925 2.781882 4.971277 0.000000 4.097334 7.149193 3.771263 5.362815 2.568826 1.432754 3.184235 3.803062 2.459384 4.588565 0.000000 7.149193 4.097336 5.362816 3.771264 2.568827 3.184236 1.432755 3.803063 4.588566 2.459385 3.146435 0.000000 6.378945 8.269022 1.332745 3.741406 2.488691 2.809889 3.787676 1.441266 2.329718 4.220315 4.223967 5.023457 0.000000 8.269020 6.378946 3.741405 1.332745 2.488691 3.787677 2.809889 1.441266 4.220315 2.329717 5.023456 4.223968 2.495056 0.000000 2.785141 9.610867 2.394448 6.540464 3.810085 2.500854 5.100404 4.207522 1.427254 6.301560 2.832304 5.566366 3.603984 5.643730 0.000000 9.610867 2.785142 6.540465 2.394448 3.810087 5.100405 2.500855 4.207522 6.301561 1.427256 5.566367 2.832305 5.643731 3.603984 7.578691 0.000000 2.792370 8.416924 4.229548 6.702758 3.841998 2.476556 4.575918 4.921205 2.835538 5.982764 1.399947 4.443597 5.021750 6.243000 2.453328 6.959044 0.000000 8.416925 2.792370 6.702760 4.229548 3.842000 4.575919 2.476558 4.921207 5.982766 2.835540 4.443598 1.399948 6.243002 5.021752 6.959045 2.453329 5.680921 0.000000 1.817876 9.551822 3.674659 7.192031 4.309368 2.851197 5.357679 5.066034 2.434628 6.702483 2.432631 5.487383 4.756340 6.486937 1.392149 7.838312 1.419662 6.813051 0.000000 9.551822 1.817877 7.192032 3.674659 4.309370 5.357680 2.851198 5.066035 6.702484 2.434629 5.487383 2.432632 6.486938 4.756341 7.838313 1.392149 6.813050 1.419663 7.865655 0.000000 4.929424 6.332616 4.680275 5.294012 2.838472 2.195774 2.937256 4.213296 3.456788 4.305448 1.091283 2.536205 4.919233 5.225032 3.919693 5.054035 2.137456 3.665693 3.408407 4.777342 0.000000 6.332619 4.929425 5.294014 4.680274 2.838473 2.937258 2.195774 4.213297 4.305451 3.456788 2.536208 1.091283 5.225033 4.919233 5.054037 3.919694 3.665695 2.137456 4.777344 3.408408 1.926564 0.000000 7.235939 8.914606 2.073172 4.038469 3.474300 3.907236 4.645154 2.193869 3.319752 4.813669 5.317628 5.955316 1.097920 2.706326 4.462952 6.198310 6.077809 7.096513 5.706992 7.184613 6.001282 6.241461 0.000000 8.914604 7.235940 4.038469 2.073172 3.474301 4.645154 3.907236 2.193869 4.813670 3.319751 5.955315 5.317629 2.706326 1.097920 6.198309 4.462952 7.096511 6.077811 7.184612 5.706992 6.241459 6.001283 2.453469 0.000000 2.959847 10.599262 2.562709 7.216350 4.655816 3.474437 6.019909 4.791921 2.164891 7.134086 3.923979 6.581812 3.890169 6.189444 1.092427 8.462683 3.457207 7.980186 2.185199 8.809046 5.010625 6.099982 4.542850 6.587024 0.000000 10.599260 2.959848 7.216350 2.562709 4.655818 6.019909 3.474438 4.791921 7.134086 2.164892 6.581811 3.923980 6.189445 3.890170 8.462682 1.092426 7.980184 3.457207 8.809044 2.185199 6.099979 5.010624 6.587024 4.542850 9.296337 0.000000 2.915047 8.655109 5.319164 7.517066 4.735967 3.466947 5.258788 5.907916 3.927845 6.671711 2.171143 4.875481 6.093251 7.174775 3.436703 7.503329 1.093565 5.959136 2.184208 7.181569 2.463561 4.002687 7.154444 8.071538 4.356458 8.550904 0.000000 8.655110 2.915048 7.517068 5.319165 4.735969 5.258788 3.466948 5.907917 6.671713 3.927847 4.875481 2.171143 7.174777 6.093252 7.503330 3.436705 5.959136 1.093565 7.181570 2.184209 4.002684 2.463560 8.071540 7.154446 8.550906 4.356458 6.058170 0.000000 C16H8Cl2N2 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 0 291.0905999999998 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,8,19,20,6,7,9,10,5,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s3s6;s4s7;s6;s7;s3s8;s4s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5791184 0.1397680 0.1132037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53092 LenC2= 8916 LenP2D= 29106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.12D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 217 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1642.79111510984 -1642.83975601559 -0.048640905748 -1642.96290593699 -0.123149921398 -1642.95533074960 0.007575187387 -1642.99774531858 -0.042414568986 -1643.00661403935 -0.008868720761 -1643.00682297390 -0.000208934550 -1643.00686205212 -0.000039078225 -1643.00686682208 -0.000004769956 -1643.00695703213 -0.000090210048 -1643.00695682420 0.000000207925 -1643.00695713089 -0.000000306691 -1643.00695762669 -0.000000495800 -1643.00695764043 -0.000000013737 -1643.00695764160 -0.000000001172 -1643.00695764192 -0.000000000319 -1643.00695764188 0.000000000035 -1643.00695764190 -0.000000000013 -1643.00695764 18 1.636890530188e+03 -6.967135679074e+03 2.136133584073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 2818572288 MDV= 2453118681 LenX= 2453118681 LenY= 2453064416 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603072. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.36D-14 1.15D-09 XBig12= 1.15D+03 2.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 2.33D+02 2.33D+00. 84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 1.62D+00 1.45D-01. 84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 2.17D-03 4.96D-03. 81 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 6.37D-07 6.88D-05. 21 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.09D-10 8.73D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 2.34D-14 1.25D-08. 1 vectors produced by pass 7 Test12= 1.36D-14 1.15D-09 XBig12= 1.40D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.299 0.000 238.766 -6.040 0.000 78.359 738.619 0.000 570.215 -25.659 0.000 125.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.700S Fri Sep 1 07:21:33 2017 -100.71828 -100.71828 -14.02307 -14.02307 -9.98882 -9.98882 -9.97191 -9.97190 -9.96763 -9.96413 -9.96413 -9.95672 -9.95670 -9.94926 -9.94358 -9.94357 -9.94244 -9.94243 -9.93591 -9.93590 -9.19727 -9.19727 -7.02308 -7.02308 -7.00938 -7.00938 -7.00881 -7.00881 -0.89920 -0.88710 -0.82728 -0.82522 -0.79269 -0.77440 -0.76650 -0.71775 -0.71044 -0.69910 -0.69139 -0.62113 -0.61751 -0.59615 -0.58323 -0.56503 -0.52146 -0.50440 -0.50326 -0.48898 -0.45765 -0.45269 -0.44420 -0.42599 -0.42136 -0.42102 -0.41213 -0.39761 -0.39699 -0.39587 -0.38574 -0.36041 -0.36028 -0.35830 -0.34265 -0.34033 -0.33819 -0.31946 -0.29836 -0.29467 -0.28330 -0.28273 -0.26052 -0.24905 -0.23934 -0.23542 -0.22791 -0.22019 -0.12041 -0.10750 -0.07077 -0.06737 -0.03524 -0.03066 -0.02680 -0.02268 0.02736 0.07096 0.07349 0.09776 0.10191 0.11019 0.12019 0.12206 0.13062 0.13340 0.14163 0.14663 0.16058 0.16293 0.17181 0.17963 0.18226 0.19067 0.21727 0.21751 0.22609 0.22617 0.24231 0.24509 0.25403 0.25736 0.26914 0.27318 0.27947 0.28692 0.29394 0.29466 0.30017 0.30251 0.31014 0.32026 0.32257 0.32411 0.33295 0.33691 0.33963 0.35292 0.35860 0.36846 0.37673 0.37929 0.38267 0.38705 0.39114 0.39442 0.40497 0.40538 0.41161 0.42377 0.43696 0.44525 0.44569 0.44925 0.46219 0.48163 0.49194 0.50719 0.50752 0.52142 0.52155 0.53479 0.53831 0.54182 0.56752 0.59030 0.59937 0.60254 0.60500 0.63303 0.63581 0.64012 0.64415 0.65110 0.65847 0.67902 0.68704 0.68908 0.72610 0.72742 0.73897 0.76112 0.78019 0.78953 0.79453 0.79962 0.84263 0.86504 0.90186 0.91665 0.94355 0.94392 0.95585 0.96602 0.96885 0.97751 0.98939 0.99718 1.01060 1.09039 1.09417 1.10639 1.12475 1.14117 1.14611 1.19234 1.20031 1.22892 1.26689 1.26803 1.31590 1.33986 1.41094 1.42897 1.46996 1.52568 5.86059 5.86081 5.89369 5.89396 5.89576 5.89660 8.79239 8.80718 22.22481 22.39943 22.44965 22.53516 22.53732 22.55447 22.56744 22.57375 22.60819 22.66230 22.67109 22.68021 22.68356 22.73882 22.75873 22.77311 31.53099 31.54029 217.69419 217.71085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl N N C C C C C C C C C C C C C C C C H H H H H H H H -0.035396 -0.035396 -0.010073 -0.010073 0.277916 0.290900 0.290900 0.305276 -0.057258 -0.057259 -0.348527 -0.348528 -0.530806 -0.530806 -0.286415 -0.286415 -0.254409 -0.254409 -0.118150 -0.118149 0.247648 0.247649 0.256309 0.256309 0.293142 0.293142 0.261438 0.261438 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 Cl Cl N N C C C C C C C C C C C C C C C C -0.035396 -0.035396 -0.010073 -0.010073 0.277916 0.290900 0.290900 0.305276 -0.057258 -0.057259 -0.100879 -0.100879 -0.274498 -0.274498 0.006727 0.006728 0.007030 0.007030 -0.118150 -0.118149 0.00000 -1.07864175e-06 -5.25263876e-01 7.25201805e-07 3.76299283e+02 -3.21627756e-05 2.38766369e+02 -6.03990016e+00 -6.88340565e-05 7.83586835e+01 -7.8123 -0.0021 0.0025 0.0025 2.3559 4.8807 43.7403 61.1886 68.7683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6945 61.1860 68.7683 134.2255 142.3189 184.1688 195.3675 221.2636 223.7617 289.7195 307.6273 319.2070 346.0322 398.4598 421.8415 446.8575 469.2698 483.0537 490.5715 513.3544 536.5482 546.6391 558.3004 611.4711 619.5876 645.5532 670.6184 687.1433 711.4922 766.7051 785.6171 794.4408 826.7613 827.3488 835.3479 867.6733 891.2936 900.8568 912.0378 936.0250 948.6347 959.3532 972.4668 1023.5799 1066.2169 1072.6324 1120.9186 1136.4863 1169.0751 1197.6534 1215.6869 1226.4009 1259.8605 1285.9995 1319.8914 1351.2648 1353.0463 1390.4892 1394.5458 1394.7224 1410.4641 1430.3903 1445.1733 1471.1239 1516.2851 1552.1677 1561.5197 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2.8541 1.6052 1.8353 1.3807 1.4204 1.5706 6.0437 2.7666 2.3960 7.4484 4.6483 2.4517 6.8524 5.7866 4.2242 3.7039 7.3857 12.8516 10.6711 10.7029 10.7543 10.8856 6.2133 6.2335 6.4139 6.4333 6.5437 6.5369 6.5452 6.5723 1.1551 0.0016 0.2645 0.0369 1.7672 0.1594 0.0001 0.6532 0.5888 1.0649 2.1136 0.0609 0.1483 28.3647 16.3283 0.1583 5.4904 5.7179 4.8405 2.2645 5.2132 7.4792 0.1212 0.0486 0.3106 1.7794 18.1221 4.3174 0.6023 2.2242 49.8270 22.3125 124.7515 2.6167 29.4241 32.2881 0.1160 38.4741 0.6662 19.3811 2.6423 25.4168 0.0641 11.7675 40.5436 1.0224 1.5854 17.2375 52.9565 9.3557 2.4373 4.1075 18.6718 2.8640 1.5187 0.7260 11.0504 0.7907 41.8754 1.8478 53.3063 0.9084 21.6721 71.9376 22.2820 0.0201 15.9370 170.0602 103.9645 43.0776 0.3543 33.2029 0.6037 0.1137 1.1938 0.5616 0.4749 7.3638 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.02 0.20 0.01 0.02 0.20 0.02 -0.01 0.06 0.02 0.01 0.06 0.00 0.00 -0.15 -0.01 0.01 -0.17 -0.01 -0.01 -0.17 0.01 0.00 -0.04 0.01 0.00 -0.02 0.01 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