Gaussian 09 GINC-KIMIK2080 CBGUSER 000263585 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.05849999999987 0 1 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19775.inp" -scrdir="/scratch/" chk=000263585.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 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 (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 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 17 10 16 14 24 25 15 26 27 6 7 18 19 8 10 9 11 9 12 13 14 15 20 16 21 17 22 16 17 23 1.7182 1.7242 1.4014 1.0108 1.0111 1.4117 1.0085 1.0087 1.5075 1.5127 1.1084 1.1083 1.4313 1.38 1.4309 1.38 1.4639 1.3862 1.3888 1.4255 1.4211 1.0844 1.4017 1.0901 1.3996 1.0889 1.4132 1.4105 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 24 15 15 26 6 6 6 7 7 18 5 5 8 5 5 9 6 6 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 2 2 12 13 13 15 3 3 3 4 4 4 5 5 5 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 24 25 25 26 27 27 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 20 20 16 21 21 17 22 22 10 16 16 11 17 17 12 14 14 15 23 23 117.5222 117.5839 112.8845 117.0842 117.058 112.7566 102.7916 111.7834 111.7197 112.2317 112.329 106.1421 110.5346 128.8146 120.6506 110.1743 128.3927 121.4328 108.0703 120.1764 131.7531 108.4291 120.2049 131.3661 119.2854 120.2914 120.423 117.8227 121.3706 120.7993 118.4577 121.2823 120.2599 119.2004 120.7238 120.0757 120.8268 121.7095 117.3117 119.1534 119.7587 120.9903 117.7861 119.2414 122.9724 120.3456 119.472 120.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 26 26 27 27 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 22 3 3 10 10 4 4 11 11 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 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 10 16 10 16 11 17 11 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 1 14 1 14 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 3 16 3 16 4 17 4 17 2 14 2 14 15 23 15 23 2 12 2 12 13 23 13 23 -22.5758 162.0281 -162.6567 21.9472 -22.7939 160.761 -161.3039 22.2509 0.09 179.962 -120.4773 59.3946 120.741 -59.387 -0.0999 179.7043 120.1588 -60.037 -120.3315 59.4727 -0.0494 179.8356 -179.9334 -0.0484 -0.2518 179.6169 179.6088 -0.5225 0.0754 -179.9017 -179.7448 0.2781 179.7651 0.7452 -0.4503 -179.4702 -0.0162 179.9574 -179.8829 0.0907 0.0803 -179.8402 179.9337 0.0132 -0.2489 179.8714 179.7801 -0.0997 5.2975 -179.1102 -174.5699 1.0224 -175.7844 0.6156 3.2413 179.6414 -179.6008 0.4737 0.3206 -179.6049 0.4151 179.5081 -179.7043 -0.6114 -5.3896 174.5349 179.0596 -1.0159 175.7706 -3.3159 -0.6079 -179.6944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42580 LenC2= 7418 LenP2D= 24219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00667 0.00910 0.01343 0.01514 0.01537 0.01589 0.01616 0.01673 0.01718 0.01770 0.01807 0.01822 0.01939 0.01967 0.01993 0.02022 0.02085 0.02104 0.02160 0.02167 0.02172 0.02177 0.04888 0.07108 0.08505 0.09290 0.14509 0.16000 0.16000 0.16000 0.16001 0.16004 0.16022 0.16080 0.18647 0.22463 0.23621 0.23723 0.24103 0.24678 0.25000 0.25000 0.25000 0.25013 0.25076 0.25248 0.29264 0.30444 0.30835 0.32777 0.32785 0.33445 0.34832 0.34975 0.35316 0.35544 0.35808 0.36310 0.38756 0.40284 0.40695 0.42516 0.42734 0.43783 0.44226 0.44833 0.45439 0.45809 0.46038 0.46204 0.46496 0.46807 0.47683 0.48328 0.57492 RFO step: Lambda=-1.59413752D-06. 1 2 3 0.00110183 0.00000552 0.00000000 0.00004743 0.00004713 0.00004713 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 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 3.47500 3.47128 2.61620 1.92049 1.92083 2.64134 1.91861 1.91867 2.87412 2.88456 2.09240 2.09235 2.70521 2.63107 2.70030 2.64579 2.77916 2.66842 2.66853 2.70157 2.70036 2.07340 2.65247 2.06602 2.66321 2.07124 2.69646 2.69901 2.07292 2.09194 2.09031 2.10086 2.11019 2.10873 2.06396 1.79275 1.94742 1.94773 1.96073 1.96094 1.85682 1.92361 2.27263 2.08694 1.91965 2.24581 2.11773 1.89185 2.09515 2.29618 1.89692 2.08634 2.29993 2.08832 2.05134 2.14353 2.08130 2.11060 2.09128 2.06407 2.12560 2.09352 2.08717 2.11042 2.08559 2.13575 2.13752 2.00991 2.10150 2.09924 2.08244 2.07395 2.04246 2.16677 2.11140 2.09175 2.08004 0.00803 -3.13577 3.13626 -0.00755 -0.01426 3.12904 -3.12892 0.01438 0.00015 3.14154 -2.10387 1.03752 2.10458 -1.03722 -0.00002 3.14128 2.09481 -1.04707 -2.09533 1.04597 -0.00022 -3.14147 3.14155 0.00031 0.00090 -3.14151 -3.14091 -0.00014 -0.00011 3.14124 -3.14144 -0.00009 3.14153 0.00038 -0.00038 -3.14153 0.00021 -3.14110 3.14139 0.00009 -0.00025 3.14120 -3.14140 0.00005 0.00021 -3.14134 3.14149 -0.00006 -0.00294 3.14071 3.13946 -0.00007 -3.13917 0.00073 0.00198 -3.14130 3.14081 0.00003 -0.00064 -3.14142 0.00015 3.14151 -3.14149 -0.00013 0.00299 -3.13940 -3.14066 0.00013 3.13928 -0.00208 -0.00062 3.14121 -0.00021 -0.00011 0.00016 0.00004 0.00003 0.00004 0.00010 0.00009 0.00011 0.00007 0.00000 0.00001 -0.00010 0.00025 0.00000 0.00014 0.00002 0.00007 0.00018 0.00004 0.00005 0.00011 0.00013 0.00006 0.00005 0.00005 0.00022 0.00012 0.00007 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00010 0.00009 -0.00001 0.00005 -0.00004 0.00002 0.00005 -0.00007 0.00001 0.00001 -0.00002 0.00017 0.00004 -0.00021 0.00008 -0.00002 -0.00007 0.00007 0.00000 -0.00007 -0.00001 0.00004 -0.00003 -0.00020 -0.00004 0.00024 0.00001 0.00006 -0.00007 0.00008 0.00015 -0.00023 0.00004 -0.00003 -0.00001 -0.00006 -0.00003 0.00003 0.00006 0.00007 0.00006 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00211 -0.00196 0.00036 0.00014 0.00014 0.00012 0.00010 0.00012 0.00000 0.00000 0.00002 0.00004 0.00003 0.00021 0.00009 0.00004 0.00012 -0.00020 -0.00002 0.00026 0.00012 0.00003 0.00037 0.00008 0.00025 0.00003 -0.00032 -0.00022 0.00002 0.00005 0.00008 -0.00088 -0.00024 -0.00014 -0.00022 0.00017 0.00012 0.00005 0.00001 -0.00008 -0.00024 -0.00009 -0.00022 0.00031 -0.00013 0.00014 -0.00001 0.00001 -0.00008 0.00007 0.00004 -0.00007 0.00003 0.00028 0.00055 -0.00083 -0.00001 0.00013 -0.00012 0.00041 -0.00006 -0.00035 0.00011 -0.00006 -0.00006 -0.00048 -0.00054 0.00102 -0.00019 0.00009 0.00010 0.00026 0.00057 -0.00083 -0.00013 0.00004 0.00008 0.00008 -0.00065 0.00093 0.00021 0.00409 0.00342 -0.00323 -0.00390 -0.00001 -0.00002 -0.00017 -0.00019 0.00002 0.00001 0.00007 0.00016 0.00031 0.00040 -0.00006 0.00004 -0.00005 0.00007 -0.00004 0.00008 0.00015 0.00004 0.00013 0.00003 -0.00010 0.00000 -0.00019 -0.00009 0.00001 -0.00039 0.00011 -0.00029 0.00010 -0.00002 -0.00004 -0.00016 -0.00003 -0.00013 0.00012 0.00002 0.00013 -0.00003 0.00025 0.00010 -0.00094 -0.00027 -0.00083 -0.00016 -0.00084 -0.00017 -0.00044 0.00022 -0.00015 -0.00012 -0.00005 -0.00002 -0.00020 0.00018 -0.00004 0.00034 0.00091 0.00089 0.00024 0.00021 0.00088 0.00051 0.00022 -0.00015 -0.00004 0.00021 0.00019 -0.00008 -0.00010 -0.00001 0.00005 0.00001 0.00026 0.00017 0.00002 0.00004 -0.00029 0.00030 -0.00002 0.00012 -0.00014 0.00009 0.00026 -0.00007 0.00000 0.00021 0.00004 0.00012 -0.00014 0.00009 0.00077 0.00037 0.00013 -0.00006 -0.00031 0.00041 -0.00006 -0.00010 0.00035 -0.00032 0.00009 -0.00001 0.00006 0.00002 0.00015 0.00017 -0.00036 0.00018 0.00014 0.00006 -0.00020 0.00004 0.00023 -0.00027 -0.00004 0.00016 -0.00012 0.00053 -0.00008 -0.00045 0.00029 -0.00009 -0.00021 0.00002 0.00011 -0.00013 -0.00016 0.00028 -0.00012 -0.00071 0.00024 0.00047 0.00012 0.00020 -0.00032 0.00006 0.00040 -0.00046 0.00022 -0.00024 0.00001 -0.00307 -0.00034 0.00009 0.00282 0.00428 0.00425 -0.00420 -0.00423 -0.00022 -0.00003 -0.00015 0.00005 -0.00040 -0.00020 -0.00004 0.00013 -0.00010 0.00008 0.00015 0.00033 0.00041 0.00018 0.00023 0.00001 -0.00063 0.00008 -0.00042 0.00029 0.00029 0.00034 0.00013 0.00018 -0.00003 0.00011 0.00016 0.00031 -0.00043 -0.00049 -0.00017 -0.00023 -0.00009 0.00013 -0.00038 -0.00016 -0.00033 -0.00012 -0.00026 -0.00005 0.00277 0.00023 0.00208 -0.00046 -0.00038 -0.00035 -0.00052 -0.00049 0.00062 -0.00011 0.00040 -0.00033 0.00015 -0.00019 -0.00007 -0.00040 -0.00289 -0.00217 -0.00035 0.00037 0.00023 0.00056 0.00020 0.00053 -0.00214 -0.00175 0.00054 0.00005 0.00003 0.00011 0.00015 0.00013 0.00027 0.00017 0.00003 0.00007 -0.00026 0.00050 0.00006 0.00016 -0.00002 -0.00011 0.00024 0.00019 0.00012 0.00024 0.00042 0.00020 0.00011 0.00012 0.00045 0.00015 0.00015 0.00024 0.00002 -0.00023 -0.00008 -0.00002 0.00036 -0.00015 0.00021 0.00004 0.00006 -0.00006 -0.00009 0.00008 -0.00058 0.00049 0.00001 0.00020 -0.00021 0.00006 0.00015 -0.00021 0.00000 0.00009 -0.00009 0.00080 0.00047 -0.00128 0.00028 0.00005 -0.00033 0.00043 0.00005 -0.00048 -0.00005 0.00022 -0.00018 -0.00119 -0.00030 0.00149 -0.00007 0.00029 -0.00021 0.00032 0.00097 -0.00128 0.00010 -0.00019 0.00009 -0.00299 -0.00099 0.00102 0.00302 0.00836 0.00766 -0.00744 -0.00814 -0.00023 -0.00005 -0.00032 -0.00014 -0.00037 -0.00019 0.00002 0.00029 0.00021 0.00048 0.00009 0.00036 0.00035 0.00025 0.00019 0.00009 -0.00048 0.00012 -0.00029 0.00031 0.00019 0.00034 -0.00006 0.00009 -0.00002 -0.00028 0.00027 0.00002 -0.00034 -0.00052 -0.00021 -0.00039 -0.00013 0.00000 -0.00027 -0.00014 -0.00021 -0.00015 -0.00001 0.00005 0.00183 -0.00003 0.00124 -0.00062 -0.00122 -0.00052 -0.00096 -0.00027 0.00047 -0.00023 0.00035 -0.00035 -0.00005 -0.00001 -0.00011 -0.00007 -0.00197 -0.00128 -0.00010 0.00059 0.00111 0.00107 0.00042 0.00038 3.47285 3.46953 2.61675 1.92054 1.92087 2.64145 1.91876 1.91880 2.87438 2.88473 2.09244 2.09242 2.70495 2.63158 2.70037 2.64594 2.77915 2.66831 2.66877 2.70175 2.70048 2.07364 2.65289 2.06622 2.66331 2.07136 2.69692 2.69916 2.07307 2.09219 2.09033 2.10064 2.11011 2.10870 2.06432 1.79260 1.94763 1.94777 1.96079 1.96088 1.85673 1.92370 2.27206 2.08743 1.91966 2.24601 2.11752 1.89190 2.09530 2.29598 1.89692 2.08643 2.29984 2.08912 2.05181 2.14225 2.08158 2.11065 2.09096 2.06450 2.12565 2.09304 2.08712 2.11065 2.08542 2.13457 2.13722 2.01140 2.10143 2.09953 2.08223 2.07427 2.04342 2.16549 2.11150 2.09156 2.08013 0.00504 -3.13676 3.13728 -0.00452 -0.00590 3.13670 -3.13635 0.00625 -0.00008 3.14149 -2.10419 1.03738 2.10420 -1.03741 0.00000 3.14158 2.09502 -1.04659 -2.09524 1.04634 0.00013 -3.14122 -3.14144 0.00039 0.00042 -3.14139 -3.14120 0.00017 0.00008 3.14158 -3.14150 0.00000 3.14151 0.00010 -0.00010 -3.14151 -0.00013 3.14157 3.14119 -0.00030 -0.00038 3.14120 3.14152 -0.00009 0.00000 -3.14149 3.14148 -0.00001 -0.00110 3.14068 3.14070 -0.00070 -3.14039 0.00020 0.00102 -3.14157 3.14129 -0.00020 -0.00029 3.14141 0.00010 3.14150 3.14159 -0.00020 0.00102 -3.14068 -3.14077 0.00072 3.14039 -0.00101 -0.00020 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000070 0.007202 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.674147e-06 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 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 17 10 16 14 24 25 15 26 27 6 7 18 19 8 10 9 11 9 12 13 14 15 20 16 21 17 22 16 17 23 1.8389 1.8369 1.3844 1.0163 1.0165 1.3977 1.0153 1.0153 1.5209 1.5264 1.1073 1.1072 1.4315 1.3923 1.4289 1.4001 1.4707 1.4121 1.4121 1.4296 1.429 1.0972 1.4036 1.0933 1.4093 1.0961 1.4269 1.4283 1.0969 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 14 14 24 15 15 26 6 6 6 7 7 18 5 5 8 5 5 9 6 6 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 3 3 10 4 4 11 2 2 12 13 13 15 3 3 3 4 4 4 5 5 5 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 24 25 25 26 27 27 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 20 20 16 21 21 17 22 22 10 16 16 11 17 17 12 14 14 15 23 23 119.8594 119.7657 120.3705 120.9051 120.8211 118.2564 102.7172 111.5791 111.5968 112.3416 112.3537 106.388 110.2148 130.2122 119.573 109.9878 128.6755 121.3367 108.3949 120.0434 131.5617 108.6852 119.5383 131.7765 119.6519 117.5329 122.8152 119.2497 120.9287 119.8217 118.2624 121.7879 119.9498 119.5859 120.9184 119.4957 122.3697 122.4711 115.1591 120.4071 120.2777 119.3152 118.8288 117.0242 124.1469 120.9742 119.8484 119.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 24 24 25 25 26 26 27 27 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 22 3 3 10 10 4 4 11 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 13 13 13 13 14 14 14 14 15 15 15 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 10 16 10 16 11 17 11 17 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 1 14 1 14 8 13 8 13 15 20 15 20 7 13 7 13 16 21 16 21 17 22 17 22 3 16 3 16 4 17 4 17 2 14 2 14 15 23 15 23 2 12 2 12 13 23 13 0.4603 -179.6663 179.6942 -0.4324 -0.8172 179.2807 -179.2737 0.8241 0.0087 179.9969 -120.5429 59.4453 120.5834 -59.4284 -0.0014 179.9822 120.0239 -59.9925 -120.0537 59.9299 -0.0128 -179.9928 -180.0024 0.0176 0.0518 -179.9952 -179.961 -0.008 -0.0062 179.9797 -179.9912 -0.0053 179.9963 0.0216 -0.0217 -179.9965 0.0118 180.0283 179.9886 0.0051 -0.0143 179.9774 180.0111 0.0029 0.012 -179.9855 179.994 -0.0035 -0.1683 179.9497 179.8777 -0.0043 -179.8614 0.0416 0.1136 -179.9833 179.9553 0.0016 -0.0366 180.0096 0.0086 179.995 180.0061 -0.0075 0.1713 -179.8742 -179.9468 0.0077 179.8676 -0.1189 -0.0356 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.05849999999987 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438124 0.000000 3.025787 3.010934 0.000000 8.222655 9.443227 9.701431 0.000000 3.181953 5.988156 5.059164 5.042282 0.000000 2.678860 4.497687 3.714189 6.034255 1.507530 0.000000 4.631287 6.310924 6.062820 3.686453 1.512706 2.360240 0.000000 4.019446 3.967842 4.230144 5.639461 2.415592 1.431318 2.348392 0.000000 4.998833 5.282109 5.667978 4.199742 2.414285 2.343414 1.430907 1.463913 0.000000 1.718161 4.017875 2.458320 7.403282 2.604842 1.380035 3.719566 2.442778 3.654254 0.000000 5.782779 7.627330 7.429347 2.442812 2.604959 3.717614 1.380047 3.662784 2.451866 5.051795 0.000000 4.549585 2.681607 3.752228 6.769148 3.724437 2.442277 3.712375 1.386159 2.601361 2.831657 4.980708 0.000000 6.379022 5.882357 6.798682 3.722424 3.727547 3.709330 2.444552 2.599816 1.388809 4.971934 2.849395 3.304815 0.000000 2.730344 2.711178 1.401417 8.337861 3.880887 2.434907 4.737317 2.831578 4.272092 1.425472 6.114699 2.473496 5.406382 0.000000 7.020681 8.043485 8.325960 1.411723 3.855235 4.697221 2.398953 4.231751 2.789814 6.075624 1.421149 5.365672 2.437878 6.953196 0.000000 4.018671 1.724186 2.458258 8.016861 4.266990 2.773577 4.685222 2.395421 3.818078 2.424399 6.037008 1.401735 4.680657 1.413200 6.607322 0.000000 7.270134 7.280763 8.052520 2.441128 4.288329 4.693919 2.791572 3.823688 2.405091 6.041710 2.464417 4.681806 1.399647 6.654799 1.410485 6.037285 0.000000 3.157306 6.538157 5.370099 5.333550 1.108362 2.177440 2.187569 3.180579 3.181894 2.972957 2.982170 4.417341 4.425267 4.301996 4.289528 4.837922 4.869156 0.000000 3.160067 6.543023 5.328475 5.363842 1.108292 2.176593 2.188719 3.181618 3.183912 2.971882 2.980483 4.419330 4.428196 4.297497 4.291548 4.839180 4.870444 1.771951 0.000000 5.918899 8.455245 7.936024 2.681801 2.895722 4.261604 2.153730 4.500425 3.442227 5.492098 1.084402 5.865541 3.933740 6.696436 2.184898 6.805252 3.447676 3.018959 3.021339 0.000000 5.639648 2.816018 4.622263 6.845680 4.578320 3.441256 4.260417 2.163099 2.931448 3.921662 5.382294 1.090099 3.160809 3.453125 5.488037 2.166379 4.553344 5.290212 5.293494 6.363552 0.000000 6.911229 5.467533 6.862752 4.599349 4.572286 4.246424 3.438447 2.917120 2.158648 5.358539 3.938302 3.148204 1.088907 5.514663 3.424653 4.544484 2.161550 5.288030 5.291754 5.022640 2.651873 0.000000 8.326125 7.904745 8.949223 2.673246 5.373112 5.717242 3.877545 4.735512 3.387657 7.041874 3.446647 5.420090 2.152734 7.555349 2.170016 6.811674 1.086047 5.937963 5.942294 4.343918 5.102887 2.479701 0.000000 2.606276 3.981226 1.010788 10.048704 5.189391 4.019449 6.368399 4.800163 6.177500 2.651448 7.696627 4.536348 7.398800 2.072391 8.712919 3.334362 8.581974 5.334573 5.382357 8.082221 5.475856 7.571653 9.530493 0.000000 3.998944 2.593039 1.011125 10.379083 5.911887 4.499366 6.804672 4.791730 6.254276 3.340103 8.182856 4.054343 7.274044 2.073312 8.986114 2.659797 8.588312 6.219357 6.258398 8.756475 4.757516 7.200613 9.422081 1.684919 0.000000 8.296346 10.041296 10.037580 1.008507 5.164660 6.331709 3.982672 6.140982 4.761310 7.664356 2.619520 7.360687 4.500167 8.714437 2.075211 8.535447 3.315374 5.385454 5.317798 2.449424 7.546199 5.445279 3.638771 10.308109 10.781149 0.000000 9.062797 9.869020 10.364550 1.008734 5.884768 6.763697 4.462510 6.212152 4.749784 8.142378 3.320843 7.230435 4.011457 8.984640 2.075111 8.540234 2.622707 6.255608 6.201118 3.649865 7.169268 4.723099 2.443163 10.778301 10.998434 1.679780 0.000000 0.6977041 0.2223485 0.1688402 -9.95349 -9.95214 -9.94442 -9.91206 -9.90683 -9.90571 -9.90493 -9.90436 -9.89755 -9.89558 -9.89474 -9.89434 -9.19636 -9.18976 -7.02138 -7.01485 -7.00821 -7.00796 -7.00156 -7.00133 -0.86905 -0.84307 -0.82236 -0.81256 -0.79324 -0.74962 -0.71526 -0.68557 -0.66642 -0.63907 -0.61832 -0.57728 -0.54505 -0.53583 -0.52176 -0.48794 -0.47420 -0.46440 -0.45759 -0.43739 -0.41726 -0.40674 -0.40519 -0.39562 -0.39126 -0.37474 -0.36801 -0.36659 -0.34529 -0.33692 -0.32975 -0.32338 -0.30883 -0.29490 -0.29439 -0.28303 -0.27954 -0.27453 -0.25504 -0.22085 -0.20786 -0.19343 -0.15547 -0.04522 -0.03747 -0.02338 0.00512 0.01768 0.04955 0.06220 0.07419 0.08893 0.09841 0.10306 0.10888 0.12070 0.12510 0.14585 0.14700 0.15972 0.16162 0.17974 0.19829 0.20384 0.20918 0.22147 0.22848 0.23307 0.23709 0.25760 0.26269 0.27007 0.28234 0.28665 0.29856 0.30507 0.31267 0.32278 0.32598 0.33601 0.34067 0.34897 0.35346 0.36431 0.38019 0.38101 0.38468 0.39048 0.39653 0.39847 0.40858 0.41200 0.42054 0.43341 0.43526 0.44839 0.45353 0.45905 0.46320 0.47294 0.47592 0.48119 0.49864 0.52673 0.52999 0.54304 0.54926 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74380 1.22406 0.97439 1.00947 1.08743 0.91824 1.80192 1.78477 1.80246 0.22688 0.22816 0.22751 0.91817 0.70127 0.91823 0.90717 0.56321 0.96074 0.74380 1.22406 0.97431 1.00981 1.08472 0.92755 1.79471 1.79181 1.80264 0.22748 0.22775 0.22763 0.82640 0.78926 0.91910 0.76673 0.71187 0.97034 1.15913 0.83124 0.82292 0.77377 0.94156 0.99447 1.19916 0.18425 0.17388 0.55625 1.15915 0.83122 0.82421 0.77911 0.94631 0.97866 1.20416 0.19221 0.17312 0.56421 1.17418 0.81413 0.72096 0.67844 0.86229 0.91699 0.93312 0.18808 0.15798 0.25705 1.17432 0.81371 0.75140 0.35881 0.91165 0.91043 0.78826 -0.18895 -0.12195 0.19502 1.17437 0.81371 0.75530 0.40301 0.92978 0.90299 0.76339 -0.11631 -0.17708 0.20568 1.17429 0.81372 0.75208 0.42983 0.91893 0.91350 0.80306 -0.06819 -0.27432 0.22004 1.17427 0.81375 0.74992 0.42926 0.90658 0.92096 0.81332 -0.05747 -0.12029 0.22438 1.17422 0.81383 0.72508 0.79642 0.95446 0.78312 0.90173 0.23789 -0.03095 0.28406 1.17423 0.81402 0.73864 0.57628 0.92726 0.92156 0.82167 0.17828 0.21768 0.26378 1.17428 0.81398 0.74429 0.53046 0.90289 0.95395 0.79513 0.16022 0.19322 0.23259 1.17432 0.81401 0.74938 0.53397 0.92562 0.94595 0.76672 0.05235 0.16333 0.24354 1.17432 0.81398 0.76017 0.26389 0.84133 0.91856 0.82797 -0.04401 -0.37635 0.16741 1.17443 0.81407 0.76931 0.31268 0.82889 0.94936 0.78353 -0.06558 -0.20454 0.18608 1.17426 0.81393 0.73535 0.68697 0.88336 0.84002 0.89745 0.13236 -0.04815 0.27737 1.17429 0.81413 0.74416 0.52996 0.92731 0.90719 0.81516 0.16355 0.09031 0.26914 0.50462 0.24121 0.50470 0.24134 0.52064 0.23396 0.51455 0.22276 0.51994 0.24064 0.51953 0.25322 0.49852 0.20017 0.49768 0.20057 0.50553 0.20612 0.50524 0.20687 -2.1702 -1.0460 -0.0950 2.4110 -82.9075 -105.4310 -118.5565 -1.7882 10.5324 -0.1627 19.3908 -3.1326 -16.2582 -1.7882 10.5324 -0.1627 -181.8547 10.1244 0.9133 -70.9696 -19.9599 -11.8672 -33.8940 -1.2535 0.6676 -4.9502 -4452.1461 -1770.0108 -137.3390 -115.5882 351.0490 -52.1223 0.1116 44.3371 -0.1624 -1189.2851 -1101.3080 -335.3277 -0.3196 16.3683 -10.1241 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 0 255.05849999999987 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584927 0.000000 3.055870 3.041097 0.000000 8.398755 9.623729 9.785234 0.000000 3.312889 6.134995 5.107274 5.087627 0.000000 2.802378 4.630264 3.745738 6.089532 1.520918 0.000000 4.776392 6.461365 6.113572 3.721017 1.526444 2.380204 0.000000 4.139422 4.109674 4.258298 5.686350 2.422216 1.431533 2.356107 0.000000 5.133990 5.426774 5.705391 4.239252 2.421372 2.353908 1.428938 1.470670 0.000000 1.838889 4.101205 2.465702 7.474260 2.643105 1.392304 3.756147 2.440316 3.669372 0.000000 5.946689 7.794377 7.502015 2.453054 2.638435 3.758438 1.400090 3.689252 2.466384 5.112286 0.000000 4.664534 2.798394 3.765276 6.834104 3.757309 2.463188 3.744160 1.412067 2.629118 2.825662 5.028477 0.000000 6.537470 6.037212 6.855909 3.742196 3.754738 3.743419 2.454703 2.631381 1.412125 5.007506 2.853450 3.348269 0.000000 2.802808 2.791461 1.384435 8.433690 3.936952 2.477833 4.798636 2.873890 4.323083 1.429607 6.196570 2.500940 5.477413 0.000000 7.205325 8.236463 8.420255 1.397738 3.906661 4.761941 2.440765 4.290580 2.841571 6.153606 1.428969 5.442852 2.469394 7.059488 0.000000 4.107263 1.836924 2.464522 8.083118 4.299670 2.793406 4.718079 2.416840 3.844122 2.411288 6.087793 1.403629 4.725062 1.426906 6.685382 0.000000 7.439583 7.445645 8.121755 2.450847 4.324124 4.738391 2.812469 3.863580 2.438319 6.092351 2.465847 4.735377 1.409308 6.737322 1.428256 6.091821 0.000000 3.276979 6.680927 5.396111 5.393235 1.107252 2.185847 2.200225 3.184425 3.187701 3.011608 3.014817 4.447080 4.450796 4.350924 4.337745 4.867773 4.902892 0.000000 3.276199 6.680881 5.397160 5.394066 1.107222 2.186045 2.200352 3.184841 3.187990 3.011779 3.014639 4.447442 4.450915 4.351191 4.337769 4.868092 4.902885 1.773059 0.000000 6.076062 8.630362 8.015440 2.694021 2.928638 4.305451 2.177887 4.532240 3.464327 5.560944 1.097198 5.921357 3.950641 6.783253 2.192076 6.863335 3.460879 3.054296 3.053993 0.000000 5.757466 2.911453 4.631465 6.916649 4.616435 3.466667 4.297439 2.194471 2.968605 3.918680 5.433354 1.093293 3.211807 3.477632 5.570851 2.167420 4.613997 5.325915 5.326223 6.423799 0.000000 7.075615 5.620414 6.925213 4.618695 4.608751 4.288876 3.456721 2.959234 2.187686 5.397280 3.949442 3.197136 1.096055 5.590847 3.456901 4.595871 2.169921 5.323047 5.323157 5.046614 2.708975 0.000000 8.507021 8.075666 9.028658 2.679386 5.419977 5.773217 3.909366 4.788315 3.433008 7.102173 3.456338 5.484453 2.174460 7.648438 2.184216 6.877398 1.096944 5.984117 5.984084 4.362981 5.174696 2.494918 0.000000 2.584712 4.052832 1.016279 10.149611 5.241937 4.062066 6.431856 4.848975 6.234293 2.675754 7.781402 4.582633 7.479956 2.085778 8.822181 3.377114 8.672421 5.406983 5.406262 8.168532 5.522226 7.662737 9.633513 0.000000 4.068025 2.567789 1.016460 10.484805 5.990584 4.559441 6.879369 4.840097 6.310442 3.378367 8.278530 4.074329 7.343849 2.084969 9.100283 2.674532 8.671618 6.318965 6.318586 8.862988 4.764124 7.270007 9.512914 1.763681 0.000000 8.497043 10.272037 10.167550 1.015284 5.240878 6.425329 4.055996 6.231649 4.845364 7.776374 2.667089 7.473918 4.570780 8.852926 2.107659 8.648402 3.375653 5.424435 5.421712 2.475129 7.667396 5.517638 3.692135 10.440738 10.930380 0.000000 9.288778 10.084608 10.495897 1.015316 5.978199 6.865645 4.543087 6.303350 4.833056 8.257828 3.376985 7.334641 4.064970 9.125105 2.106837 8.647596 2.662755 6.322049 6.319734 3.706497 7.275379 4.767272 2.456702 10.922979 11.140821 1.742900 0.000000 0.6710715 0.2147470 0.1628525 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 42580 LenC2= 7389 LenP2D= 24048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1529.73831588942 -1529.79863323715 -0.060317347733 -1529.97531614141 -0.176682904263 -1529.97614929085 -0.000833149438 -1530.04094711480 -0.064797823949 -1530.04266227744 -0.001715162642 -1530.04281050334 -0.000148225897 -1530.04283911287 -0.000028609533 -1530.04284025843 -0.000001145555 -1530.04287552470 -0.000035266275 -1530.04287558124 -0.000000056536 -1530.04287553396 0.000000047278 -1530.04287580860 -0.000000274641 -1530.04287581870 -0.000000010095 -1530.04287581926 -0.000000000560 -1530.04287581925 0.000000000001 -1530.04287581927 -0.000000000020 -1530.04287582 17 1.525247402784e+03 -6.262110325447e+03 1.878595267536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.53822651e-01 -4.11546041e-01 -3.73748016e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017412978 -0.048470740 -0.000013638 0.035405244 0.034483706 -0.000242998 -0.002762132 0.001445145 0.008386562 0.006521174 0.001964787 -0.005635657 -0.000465122 -0.006427141 0.000098062 -0.007640287 0.007092738 0.000790627 0.010930180 0.003640124 -0.000989394 -0.009104323 -0.015444176 -0.000275474 0.010002282 -0.012782859 0.000220851 -0.008019446 0.041735338 -0.000296493 -0.005740151 0.005876220 0.000327616 0.003236218 0.007959081 0.000610005 -0.002353712 0.010204870 -0.000679156 0.009400442 -0.006701154 -0.004901503 -0.016258654 -0.007643458 0.004381454 -0.027388262 -0.021873147 0.000045446 0.000868784 0.003066644 0.000216946 -0.000094541 -0.000051536 -0.000318078 -0.000103489 -0.000073261 0.000310134 -0.003742739 -0.007284583 0.000250168 0.000718606 0.002911150 0.000152745 0.000772489 0.004850901 -0.000121273 -0.005884442 0.004248590 0.000278120 -0.000714868 -0.011371359 -0.002057558 0.004190834 0.010433006 -0.002374776 -0.002554425 -0.011961648 0.000772362 -0.006632638 0.010172761 0.001064897 0.048470740 0.011459768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.06049622635 -1530.06073230984 -0.000236083485 -1530.06071436408 0.000017945762 -1530.06074109750 -0.000026733421 -1530.06073418916 0.000006908336 -1530.06073166574 0.000002523419 -1530.06073478167 -0.000003115925 -1530.06073475017 0.000000031498 -1530.06073480577 -0.000000055597 -1530.06073480751 -0.000000001744 -1530.06073480757 -0.000000000057 -1530.06073480759 -0.000000000024 -1530.06073480762 -0.000000000024 -1530.06073481 13 1.524389510820e+03 -6.219647983018e+03 1.857959579675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97470 1.00998 1.08641 0.92956 1.80095 1.78393 1.80263 0.22738 0.22890 0.22788 0.90048 0.68201 0.91582 0.92665 0.62305 0.98344 0.74383 1.22403 0.97461 1.01025 1.08513 0.93298 1.79325 1.79153 1.80280 0.22806 0.22829 0.22795 0.80181 0.77897 0.91715 0.78952 0.75835 0.98945 1.15901 0.83142 0.81088 0.74995 0.94478 0.99843 1.21780 0.18971 0.22223 0.55660 1.15902 0.83142 0.80956 0.75769 0.94810 0.97840 1.22942 0.19678 0.22312 0.57439 1.17421 0.81414 0.72145 0.68328 0.85080 0.91394 0.93635 0.19037 0.15830 0.25317 1.17434 0.81374 0.75163 0.37902 0.90673 0.90826 0.78451 -0.18499 -0.11117 0.19989 1.17439 0.81374 0.75307 0.43114 0.92077 0.89923 0.76323 -0.11557 -0.17122 0.20697 1.17431 0.81376 0.74982 0.45678 0.91062 0.90311 0.80710 -0.05877 -0.26677 0.22831 1.17429 0.81378 0.74785 0.44898 0.89777 0.91637 0.81446 -0.06338 -0.13970 0.22798 1.17437 0.81383 0.72135 0.84828 0.93535 0.72647 0.90187 0.21190 -0.02332 0.28061 1.17426 0.81406 0.73635 0.58916 0.91596 0.91200 0.82498 0.20840 0.20733 0.27284 1.17431 0.81401 0.74540 0.53888 0.89465 0.95148 0.78998 0.18167 0.18988 0.23397 1.17436 0.81404 0.74882 0.54624 0.91622 0.93781 0.76390 0.05074 0.16095 0.24716 1.17433 0.81402 0.76189 0.25933 0.84958 0.91222 0.82295 -0.04656 -0.47239 0.17339 1.17444 0.81411 0.76855 0.30462 0.82801 0.94575 0.77967 -0.07050 -0.28028 0.18447 1.17441 0.81393 0.73203 0.73562 0.85476 0.80054 0.89481 0.13614 -0.07405 0.27644 1.17432 0.81415 0.74302 0.54600 0.92035 0.89694 0.81466 0.17961 0.09106 0.27534 0.50484 0.23948 0.50486 0.23956 0.51567 0.25165 0.51174 0.22613 0.51664 0.25025 0.51526 0.26849 0.48831 0.19195 0.48766 0.19214 0.49600 0.19814 0.49579 0.19854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H -0.071626 -0.077963 -0.680806 -0.707909 -0.696015 0.378044 0.324252 0.281753 0.161600 -0.590701 -0.655352 -0.514239 -0.360243 0.751230 0.551164 -0.344642 -0.455441 0.255681 0.255584 0.232679 0.262123 0.233109 0.216254 0.319738 0.320198 0.305854 0.305674 0.00000 -1.15762829e+00 -4.01171625e-01 -2.17127447e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9424 -1.0197 -0.0552 3.1146 -77.3194 -107.0922 -119.1683 -1.7266 0.1454 0.0257 23.8739 -5.8989 -17.9750 -1.7266 0.1454 0.0257 -219.3502 12.1698 -0.1498 -80.4876 -25.1426 -1.9110 -36.6994 -1.1684 -0.0498 -0.0221 -4326.7978 -1853.6680 -136.1716 -122.4859 6.8244 -51.1864 -0.0399 1.1156 -0.0974 -1238.6135 -1138.4054 -348.8820 0.7061 0.3647 -10.4954 0 -1530.0607348 2.994E-9 1.584E-4 17.7496757,-4.3856767,-13.3639989,-1.2837063,0.1081122,0.0191136 C01 [X(C13H10Cl2N2)] -1.1576283 -0.4011716 -0.0217127 @ -0.000026454 0.000212123 0.000019396 -0.000090755 -0.000068394 0.000020258 0.000143527 -0.000113796 -0.000211911 -0.000014044 -0.000010267 -0.000252050 0.000021162 -0.000144454 0.000021693 -0.000164184 0.000480269 0.000012308 0.000108339 -0.000004601 -0.000028762 -0.000001978 -0.000185655 -0.000012914 0.000065205 -0.000126972 0.000003791 0.000375151 -0.000691095 -0.000059425 0.000001224 0.000159011 0.000011685 -0.000160919 -0.000140467 -0.000006000 -0.000030705 0.000127231 0.000001839 -0.000447621 0.000032315 0.000178125 -0.000165010 -0.000091863 0.000082989 0.000418714 0.000493170 -0.000054008 0.000092432 0.000001834 -0.000006855 -0.000006581 -0.000009270 -0.000002172 -0.000002767 -0.000005989 -0.000012226 -0.000058106 -0.000091580 0.000011261 0.000018342 0.000069740 0.000000282 -0.000015013 0.000056454 -0.000002919 -0.000038523 0.000062046 0.000016129 -0.000000294 -0.000038020 0.000055781 -0.000001780 0.000041980 0.000051628 0.000006161 -0.000105256 0.000081168 -0.000025524 0.000091507 0.000080911 255.05849999999987 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000263585 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.05849999999987 0 1 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1184.inp" -scrdir="/scratch/" chk=000263585-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000649 0.000159 0.012102 0.002608 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.670116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.2381420575 206 472 206 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584927 0.000000 3.055870 3.041097 0.000000 8.398755 9.623730 9.785234 0.000000 3.312889 6.134995 5.107273 5.087627 0.000000 2.802378 4.630264 3.745737 6.089533 1.520917 0.000000 4.776391 6.461365 6.113571 3.721017 1.526444 2.380204 0.000000 4.139421 4.109674 4.258298 5.686350 2.422216 1.431534 2.356107 0.000000 5.133990 5.426774 5.705391 4.239252 2.421372 2.353909 1.428937 1.470671 0.000000 1.838888 4.101206 2.465702 7.474260 2.643104 1.392303 3.756146 2.440316 3.669372 0.000000 5.946689 7.794377 7.502015 2.453054 2.638435 3.758439 1.400090 3.689252 2.466384 5.112285 0.000000 4.664534 2.798395 3.765276 6.834103 3.757309 2.463188 3.744159 1.412067 2.629117 2.825663 5.028477 0.000000 6.537469 6.037213 6.855909 3.742196 3.754737 3.743419 2.454703 2.631381 1.412124 5.007505 2.853450 3.348268 0.000000 2.802808 2.791462 1.384435 8.433690 3.936951 2.477833 4.798635 2.873890 4.323083 1.429608 6.196570 2.500940 5.477412 0.000000 7.205325 8.236464 8.420255 1.397738 3.906662 4.761942 2.440766 4.290581 2.841572 6.153606 1.428969 5.442852 2.469394 7.059488 0.000000 4.107263 1.836925 2.464522 8.083118 4.299670 2.793406 4.718078 2.416840 3.844122 2.411289 6.087793 1.403629 4.725061 1.426906 6.685382 0.000000 7.439583 7.445646 8.121755 2.450847 4.324124 4.738391 2.812469 3.863581 2.438320 6.092351 2.465847 4.735377 1.409309 6.737322 1.428256 6.091822 0.000000 3.276978 6.680928 5.396111 5.393235 1.107252 2.185846 2.200225 3.184425 3.187701 3.011608 3.014818 4.447080 4.450796 4.350924 4.337745 4.867773 4.902893 0.000000 3.276199 6.680882 5.397160 5.394066 1.107223 2.186046 2.200352 3.184841 3.187990 3.011779 3.014639 4.447443 4.450914 4.351192 4.337769 4.868092 4.902885 1.773059 0.000000 6.076062 8.630363 8.015440 2.694021 2.928639 4.305451 2.177888 4.532241 3.464328 5.560944 1.097199 5.921357 3.950641 6.783253 2.192076 6.863336 3.460880 3.054297 3.053993 0.000000 5.757466 2.911453 4.631465 6.916649 4.616434 3.466668 4.297438 2.194471 2.968605 3.918681 5.433354 1.093293 3.211806 3.477632 5.570851 2.167420 4.613997 5.325916 5.326223 6.423800 0.000000 7.075615 5.620414 6.925212 4.618695 4.608751 4.288877 3.456721 2.959234 2.187686 5.397280 3.949442 3.197135 1.096055 5.590847 3.456901 4.595871 2.169922 5.323047 5.323157 5.046615 2.708974 0.000000 8.507020 8.075666 9.028657 2.679386 5.419977 5.773218 3.909366 4.788315 3.433007 7.102172 3.456338 5.484452 2.174460 7.648437 2.184216 6.877397 1.096944 5.984117 5.984084 4.362981 5.174696 2.494918 0.000000 2.584712 4.052832 1.016279 10.149610 5.241937 4.062066 6.431856 4.848975 6.234292 2.675754 7.781402 4.582633 7.479956 2.085778 8.822181 3.377114 8.672421 5.406983 5.406262 8.168532 5.522226 7.662736 9.633513 0.000000 4.068025 2.567789 1.016461 10.484805 5.990584 4.559441 6.879369 4.840097 6.310442 3.378368 8.278530 4.074330 7.343848 2.084970 9.100284 2.674532 8.671618 6.318965 6.318587 8.862989 4.764125 7.270007 9.512914 1.763681 0.000000 8.497044 10.272038 10.167551 1.015284 5.240879 6.425329 4.055996 6.231650 4.845364 7.776374 2.667089 7.473918 4.570781 8.852926 2.107659 8.648403 3.375653 5.424436 5.421713 2.475129 7.667396 5.517638 3.692135 10.440738 10.930380 0.000000 9.288777 10.084609 10.495897 1.015316 5.978199 6.865645 4.543088 6.303351 4.833056 8.257827 3.376984 7.334641 4.064971 9.125105 2.106837 8.647597 2.662755 6.322049 6.319734 3.706497 7.275379 4.767272 2.456702 10.922978 11.140821 1.742899 0.000000 C13H10Cl2N2 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 0 255.05849999999987 AuxInfo=1/0/N:17,13,11,5,12,7,15,9,8,6,16,10,14,2,1,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClNNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s6;s7;s8;s9;s3s10;s4s11;s2s12s14;s13s15;s5;s5;s11;s12;s13;s17;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6710714 0.2147470 0.1628525 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= 8515 NPrTT= 42580 LenC2= 7389 LenP2D= 24048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1529.78008043124 -1529.55591809126 0.224162339983 -1529.85228093743 -0.296362846169 -1529.74790700729 0.104373930144 -1530.03869940854 -0.290792401251 -1530.05064039531 -0.011940986769 -1530.05960416998 -0.008963774671 -1530.06060775365 -0.001003583676 -1530.06071516129 -0.000107407635 -1530.06072695773 -0.000011796438 -1530.06073139385 -0.000004436125 -1530.06073650338 -0.000005109524 -1530.06073597472 0.000000528655 -1530.06073668871 -0.000000713989 -1530.06073688583 -0.000000197118 -1530.06073690574 -0.000000019907 -1530.06073690591 -0.000000000174 -1530.06073690596 -0.000000000051 -1530.06073690598 -0.000000000021 -1530.06073691 19 1.524389426273e+03 -6.219647667409e+03 1.857959362173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746157. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 1.03D+03 2.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.41D+02 3.09D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 7.65D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 1.03D-03 4.41D-03. 73 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 2.51D-07 4.03D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 1.45D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 3.76D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.269 -0.676 191.117 -0.003 0.005 69.402 628.545 -1.966 402.664 0.041 0.031 105.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.900S Tue Mar 6 12:38:50 2018 -100.70903 -100.70539 -14.01300 -14.00849 -9.96959 -9.96202 -9.96120 -9.95014 -9.91983 -9.91274 -9.91086 -9.91041 -9.90895 -9.90169 -9.89911 -9.89801 -9.89769 -9.18789 -9.18434 -7.01329 -7.00983 -7.00012 -6.99984 -6.99655 -6.99617 -0.86113 -0.84036 -0.80741 -0.78751 -0.77761 -0.74314 -0.71258 -0.68275 -0.66502 -0.63920 -0.62000 -0.57674 -0.54533 -0.53685 -0.52143 -0.49057 -0.47749 -0.46444 -0.46065 -0.43906 -0.41967 -0.40221 -0.39703 -0.39292 -0.38361 -0.37215 -0.36309 -0.36278 -0.34603 -0.33508 -0.32860 -0.30907 -0.30843 -0.29490 -0.29301 -0.27945 -0.27726 -0.27281 -0.25639 -0.21913 -0.21245 -0.19370 -0.15419 -0.04704 -0.03935 -0.03792 -0.02620 0.00491 0.01703 0.05623 0.07344 0.08571 0.09593 0.09910 0.10311 0.11690 0.12294 0.14053 0.14517 0.15614 0.15645 0.17623 0.19322 0.19701 0.20745 0.22097 0.22294 0.22667 0.23273 0.25656 0.26245 0.26273 0.27566 0.28639 0.29124 0.30469 0.31011 0.31928 0.32582 0.33114 0.33546 0.34797 0.34896 0.36583 0.37348 0.37860 0.38313 0.38695 0.39420 0.39605 0.40336 0.41239 0.41240 0.42316 0.42631 0.44648 0.44664 0.45288 0.45862 0.46432 0.47155 0.47368 0.49760 0.52322 0.52362 0.53800 0.54300 0.56012 0.56755 0.56789 0.58222 0.60754 0.62212 0.64187 0.65976 0.67438 0.68549 0.69839 0.69871 0.70879 0.71096 0.72758 0.74359 0.77171 0.79775 0.79836 0.84015 0.84698 0.86892 0.88130 0.90695 0.91597 0.94314 0.96057 0.97480 0.97744 1.00164 1.02904 1.04510 1.05120 1.07847 1.10430 1.13579 1.15401 1.16557 1.18025 1.18156 1.20136 1.23647 1.26075 1.32439 1.35544 1.42507 1.44299 1.45999 1.47637 5.87539 5.87812 5.90842 5.91734 5.92674 5.94563 8.81363 8.86945 22.25543 22.44497 22.53973 22.57077 22.60108 22.62474 22.65262 22.67794 22.72237 22.73872 22.74867 22.80085 22.83530 31.49125 31.49515 217.71208 217.78271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H -0.071628 -0.077987 -0.680791 -0.707908 -0.696030 0.378025 0.324314 0.281689 0.161538 -0.590725 -0.655341 -0.514157 -0.360222 0.751167 0.551182 -0.344516 -0.455493 0.255678 0.255581 0.232676 0.262120 0.233109 0.216268 0.319739 0.320196 0.305848 0.305672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl N N C C C C C C C C C C C C C -0.071628 -0.077987 -0.040856 -0.096389 -0.184770 0.378025 0.324314 0.281689 0.161538 -0.590725 -0.422666 -0.252037 -0.127114 0.751167 0.551182 -0.344516 -0.239226 0.00000 1.16796748e+00 3.70096739e-01 -2.20470567e-02 3.25269181e+02 -6.75533344e-01 1.91116679e+02 -2.74176174e-03 5.38911953e-03 6.94015685e+01 -4.1409 -3.6095 -0.0009 0.0013 0.0019 3.8506 56.9879 82.5648 103.7522 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 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 56.9876 82.5645 103.7522 114.7502 153.6244 178.0062 212.7392 259.4125 273.1430 283.5966 294.7381 310.4725 351.1719 353.7123 362.3281 383.8205 388.0007 428.8096 434.6371 450.5179 479.1894 497.6077 543.5955 553.9805 594.4074 605.2938 638.6928 691.5934 724.8459 736.8450 748.1438 767.8720 795.7525 814.4794 854.2884 869.7526 927.7218 936.4943 950.0861 977.1806 1020.0682 1034.9024 1069.1926 1118.4833 1136.4044 1158.8757 1171.9946 1212.4357 1238.7852 1276.1853 1320.8980 1340.4353 1371.0217 1384.9323 1428.0305 1459.8091 1466.5201 1476.5839 1498.3844 1562.5985 1593.0509 1604.7404 1638.4529 1642.6632 1645.4546 2989.9170 3033.7180 3116.7350 3118.3069 3142.1391 3164.8341 3549.7182 3569.1071 3696.5237 3709.6785 5.7452 4.5181 8.5672 7.9968 5.0917 18.8646 2.8985 6.0947 3.8603 3.7782 7.0134 5.5671 1.2324 6.6782 1.0497 5.0026 4.6016 2.3843 1.3211 1.0295 4.0907 5.0565 7.2071 3.1481 4.1583 5.5369 3.8440 6.8353 4.7880 5.9781 3.6667 5.9705 7.0186 1.4983 1.5441 1.5217 2.9831 1.4552 2.1285 2.8974 4.2744 1.7342 1.7410 2.3324 1.1342 1.4539 2.5827 1.5408 1.7636 1.6556 2.1236 6.7606 5.7265 4.4835 1.1395 5.3246 4.8654 5.2501 4.3600 6.7473 6.2411 1.5223 1.9197 3.5805 2.2589 1.0610 1.0992 1.0892 1.0893 1.0968 1.0927 1.0443 1.0448 1.1047 1.1040 0.0110 0.0181 0.0543 0.0620 0.0708 0.3522 0.0773 0.2416 0.1697 0.1790 0.3590 0.3162 0.0895 0.4923 0.0812 0.4342 0.4082 0.2583 0.1470 0.1231 0.5534 0.7377 1.2548 0.5692 0.8656 1.1952 0.9239 1.9262 1.4822 1.9123 1.2092 2.0741 2.6185 0.5856 0.6639 0.6782 1.5127 0.7520 1.1320 1.6301 2.6205 1.0943 1.1727 1.7191 0.8630 1.1504 2.0902 1.3345 1.5945 1.5887 2.1830 7.1569 6.3421 5.0667 1.3692 6.6854 6.1651 6.7442 5.7674 9.7068 9.3319 2.3097 3.0364 5.6923 3.6034 5.5881 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