Gaussian 09 GINC-KIMIK2133 CBGUSER 000094524 EM64L-G09RevD.01 21-Jun-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 299.1092999999998 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000094524.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094524 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 3 7 4 5 6 7 8 9 11 10 12 13 14 22 15 23 16 24 17 25 18 26 19 27 19 28 20 29 21 30 20 31 21 32 33 34 35 1.8926 1.726 1.5776 1.4916 1.5775 1.3533 1.3575 1.3949 1.3949 1.354 1.354 1.3949 1.3949 1.0798 1.3948 1.0865 1.3949 1.0806 1.3948 1.0841 1.3949 1.0821 1.395 1.0871 1.3949 1.0862 1.3949 1.0861 1.395 1.0861 1.3948 1.0862 1.3948 1.0863 1.086 1.0861 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 2 2 4 4 4 14 5 5 15 6 6 16 5 5 17 6 6 18 7 7 19 8 8 19 9 9 20 10 10 21 11 11 20 12 12 21 13 13 14 15 15 17 16 16 18 3 3 3 3 3 3 4 4 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 21 21 21 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 4 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 20 29 29 21 30 30 20 31 31 21 32 32 14 33 33 17 34 34 18 35 35 103.8827 107.5366 103.9486 114.9952 110.2441 114.9549 118.668 115.2681 126.0638 120.0057 119.9995 119.9948 116.8573 116.8483 126.2944 124.3053 118.6795 117.0152 116.9249 127.6346 115.4007 119.9961 121.7118 118.2881 116.8497 125.4778 117.6654 120.0052 124.0996 115.8005 116.8572 126.426 116.5672 119.9941 120.9163 119.0896 119.9939 120.085 119.9194 120.0092 120.0137 119.9769 120.0042 120.0384 119.9567 120.0008 120.0643 119.93 119.9984 120.0586 119.9352 120.008 120.0029 119.989 119.9939 120.0029 120.0028 119.9961 119.9967 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 2 2 4 4 4 4 22 22 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 14 22 14 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 27 19 27 19 28 19 28 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 14 33 14 33 13 33 13 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 35 57.1624 -122.7625 -60.0751 120.0 168.0052 -11.9197 -154.795 25.2169 -39.6473 140.3646 89.9984 -89.9897 -147.2548 32.7605 101.9454 -78.0393 -29.9952 150.0201 0.0057 -179.9149 179.9217 0.0011 179.9249 -2.4906 0.0064 177.5909 -179.9914 -0.7293 -0.0033 179.2589 -179.996 3.6964 0.0159 -176.2917 -179.9939 -0.9943 -0.0109 178.9887 -179.9998 4.6216 0.0172 -175.3615 -179.9203 0.0896 0.005 -179.9851 -0.02 179.5033 -177.9025 1.6208 -0.0109 179.7928 -179.2981 0.5056 -0.0011 179.7179 -179.0813 0.6377 -0.0142 -179.1994 176.59 -2.5952 -0.0115 -178.9956 175.832 -3.1521 -0.0187 -179.8879 179.9716 0.1024 0.0264 179.8957 -179.4977 0.3716 0.0126 179.7781 -179.7912 -0.0257 0.0056 179.7103 -179.7136 -0.009 0.0 -179.7655 179.1863 -0.5792 0.0009 -179.7037 178.9863 -0.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11901 LenP2D= 37885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00728 0.01193 0.01660 0.01882 0.01911 0.02071 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02165 0.02179 0.02187 0.02259 0.02270 0.02408 0.02416 0.02462 0.02587 0.02632 0.03776 0.04943 0.10058 0.11663 0.11853 0.14444 0.15909 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16027 0.16052 0.16081 0.20174 0.21789 0.21998 0.22001 0.22014 0.22088 0.22215 0.22796 0.23226 0.23691 0.23887 0.25122 0.25526 0.28258 0.31351 0.32131 0.32827 0.35038 0.35089 0.35176 0.35241 0.35251 0.35256 0.35268 0.35271 0.35276 0.35287 0.35363 0.35539 0.35868 0.36041 0.37484 0.42192 0.42286 0.42509 0.42707 0.43765 0.44373 0.44920 0.45879 0.46302 0.46392 0.46482 0.46510 0.46548 0.46920 0.48676 0.51058 0.52435 0.53703 0.58075 RFO step: Lambda=-6.13971078D-07. 1 2 3 0.00174604 0.00000147 0.00000000 0.00000073 0.00000029 0.00000029 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 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.75850 3.44519 2.90055 2.89942 2.91097 2.69304 2.68898 2.68034 2.67778 2.67936 2.68645 2.66152 2.66549 2.06519 2.66979 2.07001 2.67325 2.06671 2.66575 2.06749 2.66310 2.06819 2.66794 2.06711 2.66524 2.06899 2.66915 2.07066 2.66674 2.07055 2.67321 2.07063 2.67546 2.07054 2.06929 2.07064 2.07058 1.82970 1.87948 1.81901 1.98218 1.98610 1.95179 2.16177 2.09622 2.02478 2.08956 2.11656 2.07205 2.10645 2.10924 2.06686 2.13612 2.01091 2.13615 2.13616 2.06901 2.07799 2.10598 2.09349 2.08370 2.10674 2.09365 2.08279 2.10544 2.08059 2.09687 2.10970 2.07974 2.09343 2.09358 2.08258 2.10702 2.09344 2.08744 2.10231 2.09893 2.08693 2.09733 2.10152 2.08449 2.09716 2.10088 2.08731 2.09499 2.09948 2.08753 2.09615 2.08201 2.09055 2.11062 2.08293 2.09994 2.10030 2.08205 2.10100 2.10011 1.08574 -2.08801 -0.96129 2.14814 3.06210 -0.11165 -2.58013 0.67020 -0.56229 2.68805 1.71472 -1.31813 -2.38657 0.79385 1.91386 -1.18892 -0.36113 2.81928 -0.00780 3.13492 -3.11844 0.02428 -3.12681 0.00664 -0.01493 3.11852 -3.05273 0.09514 -0.01711 3.13076 3.05425 -0.11285 0.02034 3.13642 -3.10860 0.03565 -0.00490 3.13935 3.11002 -0.05842 0.00638 3.12113 3.12649 -0.01282 -0.01615 3.12772 -0.00250 3.13944 -3.13591 0.00603 0.00485 -3.13273 3.14019 0.00261 0.00090 -3.13548 3.13985 0.00347 -0.01134 3.12646 -3.12719 0.01061 -0.00386 3.12971 -3.11839 0.01518 -0.00253 -3.14073 3.13675 -0.00145 0.01157 -3.13345 -3.13038 0.00779 0.00448 -3.13309 -3.14115 0.00446 0.00174 -3.13296 3.13809 0.00339 -0.00126 3.13631 -3.13905 -0.00148 -0.00027 3.13443 -3.13380 0.00090 0.00018 -0.00015 0.00009 -0.00014 -0.00013 0.00013 0.00005 0.00006 -0.00002 0.00006 -0.00003 0.00006 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00005 0.00013 -0.00015 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00018 0.00015 0.00003 0.00007 -0.00002 -0.00006 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00151 -0.00012 0.00013 -0.00038 -0.00037 0.00005 0.00007 -0.00003 0.00013 0.00004 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00008 0.00002 0.00008 -0.00009 0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00006 0.00002 0.00002 0.00002 0.00005 0.00001 0.00009 0.00003 0.00005 0.00003 0.00002 0.00002 0.00003 -0.00008 0.00008 -0.00028 0.00035 0.00003 -0.00014 0.00014 -0.00013 -0.00001 0.00007 0.00000 -0.00002 -0.00027 0.00020 0.00008 0.00013 -0.00011 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00012 0.00011 -0.00008 -0.00002 0.00010 0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00004 0.00000 -0.00009 0.00009 -0.00011 0.00002 0.00009 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00008 0.00000 -0.00009 0.00116 0.00096 0.00093 0.00073 0.00078 0.00058 0.00050 0.00002 0.00064 0.00016 0.00087 0.00038 -0.00113 -0.00131 -0.00088 -0.00106 -0.00127 -0.00144 -0.00014 0.00007 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0.00008 -0.00005 0.00005 0.00004 -0.00009 0.00068 0.00064 0.00104 0.00101 -0.00001 -0.00004 -0.00030 0.00042 -0.00073 -0.00001 0.00065 0.00136 -0.00142 -0.00169 -0.00074 -0.00100 -0.00226 -0.00252 0.00027 -0.00004 0.00032 0.00000 -0.00018 -0.00028 -0.00021 -0.00031 0.00031 -0.00007 -0.00037 -0.00075 -0.00009 -0.00022 0.00061 0.00048 -0.00005 0.00014 0.00022 0.00041 0.00019 0.00029 -0.00005 0.00005 -0.00012 -0.00015 0.00017 0.00014 0.00024 -0.00001 0.00034 0.00009 -0.00009 -0.00026 0.00029 0.00013 -0.00018 -0.00039 -0.00037 -0.00058 -0.00040 -0.00034 -0.00026 -0.00021 -0.00016 -0.00016 -0.00026 -0.00026 -0.00014 -0.00001 -0.00011 0.00002 -0.00006 -0.00019 0.00019 0.00005 0.00031 0.00029 0.00048 0.00046 -0.00004 0.00019 0.00017 0.00040 -0.00007 -0.00005 -0.00013 -0.00010 0.00021 -0.00002 0.00020 -0.00002 3.76093 3.44453 2.90064 2.89865 2.91061 2.69327 2.68908 2.68043 2.67784 2.67955 2.68639 2.66168 2.66548 2.06513 2.66980 2.06999 2.67320 2.06675 2.66564 2.06748 2.66315 2.06816 2.66783 2.06711 2.66520 2.06896 2.66905 2.07065 2.66679 2.07052 2.67324 2.07062 2.67540 2.07052 2.06930 2.07062 2.07058 1.82917 1.87910 1.81848 1.98301 1.98665 1.95163 2.16190 2.09600 2.02487 2.08953 2.11669 2.07190 2.10559 2.11003 2.06694 2.13646 2.01091 2.13581 2.13621 2.06906 2.07788 2.10608 2.09345 2.08364 2.10674 2.09358 2.08287 2.10548 2.08043 2.09699 2.10957 2.07979 2.09351 2.09383 2.08242 2.10694 2.09338 2.08749 2.10232 2.09890 2.08685 2.09743 2.10145 2.08448 2.09725 2.10094 2.08730 2.09494 2.09956 2.08750 2.09610 2.08202 2.09054 2.11062 2.08290 2.10003 2.10025 2.08210 2.10104 2.10002 1.08642 -2.08737 -0.96025 2.14914 3.06209 -0.11170 -2.58043 0.67062 -0.56301 2.68804 1.71536 -1.31677 -2.38799 0.79216 1.91312 -1.18992 -0.36339 2.81677 -0.00753 3.13488 -3.11812 0.02428 -3.12698 0.00636 -0.01514 3.11821 -3.05242 0.09507 -0.01748 3.13001 3.05416 -0.11307 0.02095 3.13690 -3.10865 0.03579 -0.00469 3.13976 3.11020 -0.05814 0.00634 3.12118 3.12637 -0.01297 -0.01598 3.12786 -0.00226 3.13943 -3.13557 0.00613 0.00476 -3.13299 3.14049 0.00274 0.00073 -3.13587 3.13948 0.00289 -0.01174 3.12612 -3.12745 0.01041 -0.00402 3.12955 -3.11865 0.01492 -0.00267 -3.14074 3.13664 -0.00143 0.01151 -3.13365 -3.13019 0.00784 0.00479 -3.13280 -3.14067 0.00492 0.00170 -3.13277 3.13826 0.00379 -0.00133 3.13626 -3.13917 -0.00158 -0.00007 3.13441 -3.13360 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000039 0.007864 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.405376e-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 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 3 7 4 5 6 7 8 9 11 10 12 13 14 22 15 23 16 24 17 25 18 26 19 27 19 28 20 29 21 30 20 31 21 32 33 34 35 1.9889 1.8231 1.5349 1.5343 1.5404 1.4251 1.4229 1.4184 1.417 1.4179 1.4216 1.4084 1.4105 1.0929 1.4128 1.0954 1.4146 1.0937 1.4107 1.0941 1.4093 1.0944 1.4118 1.0939 1.4104 1.0949 1.4125 1.0957 1.4112 1.0957 1.4146 1.0957 1.4158 1.0957 1.095 1.0957 1.0957 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 2 2 4 4 4 14 5 5 15 6 6 16 5 5 17 6 6 18 7 7 19 8 8 19 9 9 20 10 10 21 11 11 20 12 12 21 13 13 14 15 15 17 16 16 18 3 3 3 3 3 3 4 4 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 21 21 21 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 4 13 13 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 20 29 29 21 30 30 20 31 31 21 32 32 14 33 33 17 34 34 18 35 35 104.8344 107.6864 104.2215 113.5705 113.7951 111.8295 123.8604 120.1045 116.0115 119.7232 121.2702 118.7198 120.6908 120.8506 118.4224 122.3905 115.2169 122.3926 122.3927 118.5455 119.0602 120.6639 119.9479 119.3873 120.7074 119.9572 119.3352 120.6327 119.2092 120.142 120.877 119.1605 119.9446 119.9535 119.323 120.7234 119.9451 119.6015 120.4534 120.2596 119.572 120.168 120.4084 119.4323 120.1587 120.3713 119.594 120.0343 120.2912 119.6066 120.1007 119.2903 119.7797 120.9297 119.3434 120.3179 120.3383 119.2927 120.3785 120.3276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 2 2 4 4 4 4 22 22 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 14 22 14 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 27 19 27 19 28 19 28 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 14 33 14 33 13 33 13 33 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 62.2083 -119.6344 -55.0781 123.0792 175.4456 -6.3972 -147.8308 38.3996 -32.2167 154.0137 98.246 -75.5235 -136.7402 45.4841 109.6558 -68.1199 -20.6912 161.5331 -0.447 179.6175 -178.6732 1.3913 -179.1528 0.3805 -0.8554 178.6779 -174.9086 5.4513 -0.9804 179.3795 174.9958 -6.4658 1.1653 179.7037 -178.1097 2.0427 -0.281 179.8714 178.1909 -3.3475 0.3658 178.8274 179.1347 -0.7347 -0.9255 179.2051 -0.1433 179.8767 -179.6743 0.3457 0.2776 -179.4923 179.9197 0.1498 0.0518 -179.6499 179.9003 0.1987 -0.65 179.1328 -179.1748 0.6081 -0.221 179.3192 -178.6706 0.8696 -0.1448 -179.9506 179.7227 -0.0831 0.6628 -179.5337 -179.3574 0.4461 0.2565 -179.5128 -179.9749 0.2558 0.0997 -179.5054 179.7991 0.1941 -0.0722 179.6971 -179.854 -0.0848 -0.0157 179.5895 -179.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 299.1092999999998 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994832 0.000000 1.892570 3.083251 0.000000 2.739226 2.728343 1.577590 0.000000 2.740082 3.142260 1.491638 2.588903 0.000000 2.740355 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97450 1.01062 1.08112 0.92698 1.80344 1.80244 1.78240 0.22743 0.22759 0.22977 0.93038 0.91659 0.65629 0.94959 0.96033 0.55564 0.74382 1.22402 0.97489 1.00870 1.09303 0.91906 1.79136 1.80160 1.79572 0.22794 0.22688 0.22767 0.78257 0.91470 0.83644 0.69725 0.88551 0.80416 1.17457 0.81346 0.70555 0.96311 0.91782 0.89778 0.67589 0.16520 0.13904 0.17390 1.17429 0.81372 0.75355 0.27188 0.91058 0.87344 0.85109 -0.24411 -0.13160 0.06357 1.17431 0.81380 0.75321 0.36168 0.84906 0.85956 0.91725 -0.06251 -0.03769 -0.17404 1.17432 0.81369 0.75663 0.33143 0.87803 0.84809 0.90303 -0.15410 0.03404 -0.04974 1.17425 0.81378 0.73675 0.71403 0.85912 0.94332 0.83538 0.05776 0.10305 0.15722 1.17429 0.81391 0.75452 0.52966 0.90781 0.93027 0.82736 0.19940 0.05954 0.17678 1.17432 0.81395 0.75098 0.53483 0.86060 0.87106 0.91389 0.13807 0.19234 0.17774 1.17427 0.81392 0.75096 0.52832 0.94450 0.82957 0.89697 0.11495 0.14892 0.19288 1.17434 0.81394 0.75286 0.53638 0.85704 0.84502 0.93322 0.14085 0.10042 0.22182 1.17429 0.81393 0.75173 0.50298 0.92342 0.84296 0.89625 0.00494 0.21750 0.22432 1.17435 0.81400 0.75385 0.50872 0.90644 0.90454 0.82028 0.16300 0.04010 0.15850 1.17437 0.81407 0.75399 0.52749 0.89218 0.91593 0.81996 0.13438 0.03072 0.22305 1.17437 0.81409 0.75452 0.51823 0.85447 0.85049 0.92326 0.10985 0.08791 0.15458 1.17438 0.81406 0.75441 0.52606 0.91950 0.82185 0.88388 -0.01059 0.21998 0.16967 1.17438 0.81407 0.75559 0.52129 0.85636 0.86004 0.90941 0.12033 0.18363 0.04906 1.17438 0.81406 0.75511 0.52874 0.93482 0.81699 0.87288 0.10979 0.14332 0.11522 1.17438 0.81411 0.75593 0.52040 0.87942 0.93328 0.81392 0.03406 0.15145 0.15940 1.17438 0.81411 0.75568 0.52670 0.86320 0.85671 0.90394 0.18613 0.15138 0.01732 1.17438 0.81411 0.75519 0.52300 0.93744 0.82022 0.86926 0.12485 0.17174 0.05563 0.51832 0.19166 0.52057 0.21158 0.52018 0.20151 0.51626 0.22020 0.51582 0.19795 0.51651 0.22872 0.52083 0.24054 0.52075 0.24678 0.52109 0.24450 0.52075 0.24746 0.52111 0.24431 0.51937 0.24241 0.52067 0.24666 0.52038 0.24651 -1.1735 -0.3394 2.6885 2.9530 -125.6044 -124.0992 -132.9362 3.1316 1.1780 -1.7314 1.9422 3.4474 -5.3896 3.1316 1.1780 -1.7314 -80.8304 -12.9608 81.0574 8.9867 35.7107 28.4289 -15.6903 19.9963 37.9889 -4.8833 -3395.5838 -2966.4674 -1244.4445 71.3422 120.5709 75.8698 -123.1590 83.1195 -31.4290 -1028.0999 -762.3206 -721.4057 21.5462 -33.9185 51.8862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1092999999998 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332173 0.000000 1.988912 3.267692 0.000000 2.806226 2.852753 1.534908 0.000000 2.857282 3.228669 1.534306 2.567775 0.000000 2.798930 4.800501 1.540416 2.576187 2.546501 0.000000 3.321183 1.823116 2.612342 1.425094 3.182891 3.926513 0.000000 3.893341 4.134829 2.563534 1.422947 3.684392 2.879433 2.415427 0.000000 4.139466 3.475659 2.554186 2.948611 1.418375 3.459092 3.316291 3.845121 0.000000 4.025529 5.725709 2.571525 3.595123 2.881170 1.417858 4.914563 3.741861 3.465247 0.000000 3.117811 3.942806 2.572768 3.850292 1.417023 3.275124 4.365824 5.006595 2.439535 3.424608 0.000000 3.084463 5.587226 2.576778 3.244846 3.857584 1.421608 4.572727 3.199827 4.825332 2.439272 4.477331 0.000000 4.583887 2.737756 3.909036 2.482948 4.511585 5.052153 1.408416 2.805232 4.394179 6.006555 5.741526 5.535097 0.000000 5.022517 4.624597 3.877883 2.482905 4.880097 4.284477 2.805061 1.410518 4.804715 5.083254 6.246295 4.463456 2.435309 0.000000 5.243929 4.323395 3.858206 4.345805 2.460025 4.652520 4.539820 5.227486 1.412793 4.382117 2.820029 6.061011 5.534291 6.110316 0.000000 5.108909 7.095592 3.875414 4.793432 4.284754 2.461696 6.176365 4.648912 4.815904 1.414622 4.677033 2.817092 7.175676 5.900794 5.624206 0.000000 4.478024 4.702938 3.868137 4.999168 2.456613 4.516360 5.351502 6.130781 2.817635 4.350401 1.410657 5.786609 6.651704 7.296602 2.440160 5.506787 0.000000 4.401741 6.980201 3.875840 4.533835 4.990770 2.462365 5.904640 4.223432 5.868321 2.819946 5.491535 1.409252 6.782930 5.374853 7.009087 2.439455 6.696389 0.000000 5.309977 4.074791 4.411217 2.876915 5.224127 5.201863 2.441820 2.442296 5.043798 6.082379 6.562531 5.494974 1.411815 1.410382 6.252982 7.063526 7.529338 6.562413 0.000000 5.388235 4.873861 4.379002 5.206836 2.847933 5.093871 5.431044 6.230588 2.449929 4.768701 2.451309 6.476345 6.570244 7.246528 1.412453 5.940535 1.414600 7.379024 7.403604 0.000000 5.269956 7.644548 4.392941 5.184629 5.170766 2.852939 6.603962 4.859027 5.872343 2.452233 5.582036 2.450142 7.521701 6.036205 6.831481 1.411176 6.584146 1.415790 7.282904 7.156522 0.000000 4.155409 5.016773 2.739867 2.169170 3.906402 2.429622 3.409683 1.092850 4.160121 3.115836 5.133638 2.575239 3.897984 2.163647 5.506483 3.778470 6.273359 3.346494 3.426206 6.437913 3.884060 0.000000 4.514508 3.536733 2.754829 2.589245 2.182414 3.611549 2.911854 3.204996 1.095400 3.694939 3.435991 4.868838 3.735446 3.963995 2.171338 4.976312 3.912990 5.898223 4.199498 3.437283 5.950800 3.618151 0.000000 4.400336 5.571942 2.776235 3.787613 2.492254 2.180605 4.941440 4.108298 2.767247 1.093653 2.987426 3.435569 6.055455 5.389057 3.455100 2.170978 3.634725 3.913528 6.250198 3.844061 3.436796 3.669426 3.131838 0.000000 2.660063 4.303814 2.773250 4.184317 2.172107 3.287246 4.762696 5.335339 3.429997 3.629577 1.094068 4.229945 6.170787 6.627848 3.914040 4.740164 2.176444 5.210740 6.987915 3.442520 5.433808 5.396237 4.339808 3.478318 0.000000 2.701832 5.300262 2.769978 3.168642 4.218994 2.176001 4.309710 3.195871 5.256710 3.430280 4.852505 1.094440 5.191464 4.310871 6.558731 3.911374 6.237578 2.173373 5.196309 6.983288 3.440794 2.836754 5.258780 4.340736 4.504552 0.000000 5.233480 2.808420 4.776853 3.461735 5.205576 6.032846 2.165450 3.898915 5.020124 6.987764 6.330750 6.539357 1.093870 3.433632 6.000613 8.203208 7.130038 7.821446 2.183521 6.992017 8.579199 4.991708 4.423756 6.964998 6.770335 6.136494 0.000000 5.913532 5.719275 4.734628 3.464301 5.770692 4.861593 3.899782 2.171167 5.652165 5.529576 7.135744 4.866441 3.432993 1.094862 6.926641 6.128715 8.180883 5.537535 2.180181 8.098128 6.139200 2.482178 4.764846 5.908754 7.505636 4.772098 4.348530 0.000000 6.216681 4.914770 4.726046 4.967636 3.447910 5.488296 5.042285 5.691664 2.173624 5.133611 3.915742 6.887213 5.823261 6.391431 1.095748 6.297945 3.436620 7.791417 6.459524 2.179732 7.544373 6.004395 2.491089 4.167741 5.009743 7.401666 6.214166 7.140425 0.000000 6.064473 7.871504 4.744196 5.661402 4.890007 3.448195 7.004389 5.504209 5.229345 2.173707 5.174162 3.912737 7.988382 6.699090 5.814591 1.095690 5.766835 3.436170 7.861039 6.070526 2.178434 4.639932 5.419807 2.488841 5.333326 5.006989 9.001546 6.873507 6.387200 0.000000 5.040025 5.500355 4.742449 5.964163 3.444829 5.284645 6.303530 7.120216 3.913339 5.088342 2.171929 6.456210 7.627184 8.319079 3.435368 6.113675 1.095733 7.288517 8.548533 2.180219 7.145481 7.223447 5.008707 4.434139 2.501194 6.892303 8.064327 9.207153 4.346195 6.312880 0.000000 4.980311 7.687891 4.746575 5.269546 5.966249 3.450184 6.576701 4.858525 6.885217 3.915573 6.444672 2.170759 7.355256 5.861693 8.062683 3.435032 7.689319 1.095680 7.048909 8.426344 2.181960 4.009127 6.875409 5.009171 6.065056 2.496913 8.377840 5.916703 8.849878 4.346395 8.240273 0.000000 6.343374 4.910518 5.506235 3.971881 6.286365 6.261954 3.432446 3.440935 6.014760 7.110882 7.625760 6.485320 2.174385 2.185371 7.152538 8.035756 8.549482 7.485963 1.095021 8.349215 8.211735 4.337339 5.115726 7.271985 8.067040 6.149397 2.514546 2.528139 7.251964 8.807597 9.574964 7.901650 0.000000 6.431237 5.757042 5.474586 6.270422 3.943635 6.147221 6.421286 7.270778 3.444029 5.715909 3.444822 7.530752 7.498175 8.238667 2.181328 6.797541 2.183481 8.378556 8.348511 1.095737 8.064791 7.474890 4.342140 4.737617 4.348729 8.063497 7.843975 9.073912 2.516236 6.800705 2.516498 9.434671 9.252765 0.000000 6.303457 8.738681 5.488645 6.245384 6.231734 3.948620 7.667755 5.819104 6.889822 3.446425 6.580482 3.443629 8.536767 6.911502 7.785224 2.180798 7.513744 2.184413 8.210475 8.076332 1.095706 4.793637 6.953971 4.341544 6.403051 4.346568 9.605689 6.891386 8.458864 2.515759 8.013304 2.518567 9.092862 8.933603 0.000000 0.3138155 0.2685027 0.1924907 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11814 LenP2D= 37453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1650.96059942050 -1651.04773408358 -0.087134663081 -1651.26255660984 -0.214822526266 -1651.27323248416 -0.010675874313 -1651.31044438585 -0.037211901694 -1651.31212297819 -0.001678592343 -1651.31239044952 -0.000267471321 -1651.31244037432 -0.000049924802 -1651.31244290211 -0.000002527795 -1651.31249616606 -0.000053263947 -1651.31249646375 -0.000000297692 -1651.31249637845 0.000000085303 -1651.31249665867 -0.000000280227 -1651.31249666385 -0.000000005174 -1651.31249666421 -0.000000000360 -1651.31249666426 -0.000000000049 -1651.31249666433 -0.000000000070 -1651.31249666 17 1.646529710983e+03 -7.701924366254e+03 2.495918378073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916589. IVT= 215724 IEndB= 215724 NGot= 4160749568 MDV= 3636123540 LenX= 3636123540 LenY= 3636058583 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.61684155e-01 -1.33540595e-01 1.05773374e+00 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004624466 0.000514828 -0.026756041 0.036697108 0.006277456 -0.016974867 -0.027278869 -0.021864910 0.002010808 -0.014266088 0.105191665 -0.025478146 -0.004290498 -0.005631272 -0.007435664 0.095712785 -0.025806089 -0.021171108 0.010786493 -0.047004625 0.012355195 -0.022112047 -0.038510195 0.031104008 0.000690394 -0.002991503 0.011577135 -0.018848848 0.026840771 0.032918367 0.004448124 0.020461026 -0.004343658 -0.053052649 -0.008976721 -0.016658236 0.012426094 -0.013743537 -0.002912703 -0.009584862 -0.010395801 0.009949725 0.004142802 0.000587349 0.008799862 -0.007302567 0.009492838 0.012554377 0.002636175 0.005797847 -0.002306407 -0.012755481 -0.003155072 -0.006480846 -0.000910883 -0.009710864 0.003721977 0.011657268 0.007549826 0.004854898 -0.012919490 0.006946356 0.003556710 -0.001734040 0.011724254 -0.004510666 -0.003511682 -0.006780968 0.000957035 0.010433521 -0.000356106 -0.000191340 -0.005129479 -0.007286597 -0.004351097 0.009518574 -0.001364974 -0.003590458 0.005130324 -0.001712391 -0.002635773 -0.004520570 -0.002793717 0.003682499 0.002420348 -0.000876098 0.006091796 -0.001513397 0.004146139 0.005234653 0.002245677 0.004178400 -0.004304101 -0.005246529 -0.001233725 -0.003860028 0.001240951 -0.006070131 0.001257245 0.005546762 0.003715018 0.002141286 -0.006130950 0.002841522 0.001193562 0.105191665 0.019535116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.36115904688 -1651.36118232182 -0.000023274948 -1651.36118142312 0.000000898707 -1651.36118255288 -0.000001129759 -1651.36118262041 -0.000000067532 -1651.36118262907 -0.000000008661 -1651.36118262975 -0.000000000684 -1651.36118262978 -0.000000000025 -1651.36118262984 -0.000000000056 -1651.36118263 9 1.644810805123e+03 -7.602874256527e+03 2.447370397323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916589. IVT= 215724 IEndB= 215724 NGot= 4160749568 MDV= 3636123540 LenX= 3636123540 LenY= 3636058583 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699396 -100.671383 -9.993227 -9.973930 -9.943823 -9.928864 -9.925351 -9.924832 -9.924459 -9.921115 -9.919868 -9.914084 -9.912716 -9.912669 -9.911794 -9.910560 -9.910232 -9.909868 -9.909520 -9.908682 -9.905565 -9.178498 -9.150218 -7.004404 -6.990625 -6.989887 -6.975656 -6.962798 -6.962338 -0.823996 -0.796865 -0.779084 -0.762487 -0.753806 -0.702160 -0.690283 -0.681807 -0.678072 -0.675812 -0.671941 -0.614706 -0.567449 -0.559432 -0.548409 -0.543503 -0.541784 -0.513658 -0.477110 -0.473531 -0.453843 -0.433153 -0.424028 -0.419180 -0.408823 -0.407704 -0.398284 -0.388587 -0.386907 -0.380767 -0.378678 -0.376149 -0.361043 -0.346166 -0.333011 -0.330629 -0.324452 -0.321003 -0.316321 -0.306505 -0.302505 -0.299714 -0.291659 -0.271796 -0.253735 -0.245964 -0.236716 -0.233899 -0.226942 -0.224688 -0.221815 -0.220182 -0.085620 -0.058104 -0.051798 -0.048042 -0.042016 -0.034591 -0.014204 -0.004876 0.078851 0.086786 0.091712 0.096113 0.098679 0.108607 0.122659 0.126408 0.127707 0.130114 0.133651 0.137779 0.144371 0.150141 0.152206 0.154730 0.161235 0.172998 0.186443 0.190606 0.209693 0.213226 0.222769 0.228809 0.230143 0.236041 0.239856 0.246224 0.256279 0.260462 0.261984 0.269904 0.279792 0.283034 0.295200 0.302095 0.307135 0.314019 0.321192 0.331930 0.335809 0.338112 0.345116 0.347873 0.351697 0.356431 0.358611 0.362815 0.366919 0.373273 0.377377 0.379245 0.385399 0.387498 0.400656 0.401050 0.410882 0.412800 0.418729 0.420309 0.424013 0.433406 0.437722 0.441001 0.455257 0.463265 0.468429 0.476381 0.480760 0.496422 0.511821 0.520570 0.529656 0.536924 0.540948 0.549005 0.573787 0.578099 0.583713 0.605619 0.607498 0.612039 0.617755 0.619728 0.637628 0.649192 0.659458 0.662191 0.672736 0.683641 0.700590 0.707164 0.714142 0.720723 0.735321 0.749251 0.763755 0.780491 0.789168 0.827971 0.851516 0.874426 0.882201 0.898853 0.910437 0.914648 0.920901 0.932764 0.955152 0.963802 0.978530 0.984338 1.001955 1.013394 1.042303 1.047253 1.059200 1.083604 1.097798 1.119472 1.128529 1.156301 1.169415 1.176042 1.194649 1.207157 1.239159 1.268966 1.295469 1.303978 1.341834 1.378238 1.388930 1.483382 1.503420 1.525491 5.882292 5.916920 5.937454 5.970323 5.975923 6.026946 8.754813 8.884990 22.266524 22.376420 22.384942 22.534379 22.551386 22.554642 22.558304 22.568131 22.578830 22.639896 22.657010 22.665330 22.673327 22.679532 22.687385 22.726331 22.769804 22.775707 22.778998 217.638088 217.796183 137.016769 137.016956 15.959481 15.955283 15.954567 15.954376 15.954296 15.955035 15.954973 15.953833 15.955359 15.955868 15.955141 15.956001 15.954189 15.954104 15.955751 15.955217 15.954713 15.955709 15.954165 21.398068 21.398178 20.478813 20.497270 20.497711 20.480135 20.496377 20.496990 1.674239 1.685035 1.494626 2.293824 1.802646 2.365161 1.690938 1.695488 1.670510 1.699718 1.980060 1.785606 1.462202 1.482283 1.514753 1.550504 1.568630 1.481243 1.072406 1.043965 1.226182 1.364365 1.451441 1.413533 1.388008 1.378711 1.353240 1.355159 1.485529 1.287392 1.204068 1.211922 1.475948 1.292579 1.335448 1.358402 1.172771 1.336231 1.415182 1.449662 1.451319 1.482483 1.666671 2.159977 1.744069 1.949022 1.536326 1.377717 1.224986 1.532080 1.851735 1.534079 1.982689 1.372031 1.509213 1.462323 1.446613 1.457297 2.599240 1.963662 1.703229 1.622146 1.419940 1.226401 1.519000 1.346014 1.185333 1.200242 1.172780 1.173118 1.171443 1.184909 1.283645 1.290334 1.316249 1.346790 1.363942 1.723293 1.667063 1.606212 1.046902 1.140926 1.112922 1.211211 1.150646 1.280666 1.339095 1.187479 1.218333 1.304687 1.439039 1.318038 1.403472 1.447946 1.552675 1.600512 1.471467 1.562043 1.655486 1.621318 1.547308 1.530200 2.027256 1.803536 2.008638 1.735910 1.596793 1.750458 1.617168 1.690424 1.521164 1.702270 1.598219 1.801144 1.738400 1.881710 2.103231 1.945419 1.787692 1.833522 1.959052 1.883828 2.182910 1.852544 2.054804 2.004973 2.138434 2.111049 2.016306 2.191416 1.928343 2.166960 2.071919 2.114433 2.014840 2.374801 2.280782 2.036303 2.233661 2.722477 2.410954 2.904290 2.507309 2.809221 2.132042 2.476437 2.492850 2.283780 2.109965 2.332777 2.597334 2.880145 2.446135 2.814468 2.424553 2.530608 2.382085 2.794949 2.926000 2.903830 2.940379 2.804167 2.864088 2.739805 2.984868 2.907789 2.888032 2.966591 3.011236 2.956819 3.004934 2.976277 2.981934 2.992391 3.088023 3.158453 3.060745 3.231740 2.968468 2.829352 2.794100 2.967876 2.828590 2.788924 2.601709 2.721000 2.923919 3.410612 2.876034 3.017464 3.016696 2.848395 2.925743 2.992341 2.947717 2.939709 16.523898 16.572013 16.523965 16.544184 16.543453 16.509032 34.794954 34.898502 57.408276 57.405893 57.406130 57.411226 57.406703 57.407743 57.406180 57.405967 57.405437 57.403249 57.395793 57.399130 57.397544 57.398738 57.399436 57.384639 57.383189 57.382893 57.383235 561.807615 562.011204 1.644810805123D+03 PT4385.200S 2017-06-21T07:07:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.002966 0.044666 -0.626330 0.663571 0.545376 0.464587 -0.394664 -0.373536 -0.427785 -0.395257 -0.375891 -0.352297 -0.243783 -0.286129 -0.241770 -0.273198 -0.244166 -0.265315 -0.236342 -0.249561 -0.245818 0.290016 0.267850 0.278315 0.263544 0.286227 0.254773 0.238637 0.232466 0.234412 0.231790 0.234577 0.238228 0.232668 0.233103 0.00000 -9.92886 -9.92535 -9.92483 -9.92446 -9.92112 -9.91987 -9.91408 -9.91272 -9.91267 -9.91179 -9.91056 -9.91023 -9.90987 -9.90952 -9.90868 -9.90556 -9.17850 -9.15022 -7.00440 -6.99063 -6.98989 -6.97566 -6.96280 -6.96234 -0.82400 -0.79687 -0.77908 -0.76249 -0.75381 -0.70216 -0.69028 -0.68181 -0.67807 -0.67581 -0.67194 -0.61471 -0.56745 -0.55943 -0.54841 -0.54350 -0.54178 -0.51366 -0.47711 -0.47353 -0.45384 -0.43315 -0.42403 -0.41918 -0.40882 -0.40770 -0.39828 -0.38859 -0.38691 -0.38077 -0.37868 -0.37615 -0.36104 -0.34617 -0.33301 -0.33063 -0.32445 -0.32100 -0.31632 -0.30651 -0.30251 -0.29971 -0.29166 -0.27180 -0.25373 -0.24596 -0.23672 -0.23390 -0.22694 -0.22469 -0.22182 -0.22018 -0.08562 -0.05810 -0.05180 -0.04804 -0.04202 -0.03459 -0.01420 -0.00488 0.07885 0.08679 0.09171 0.09611 0.09868 0.10861 0.12266 0.12641 0.12771 0.13011 0.13365 0.13778 0.14437 0.15014 0.15221 0.15473 0.16124 0.17300 0.18644 0.19061 0.20969 0.21323 0.22277 0.22881 0.23014 0.23604 0.23986 0.24622 0.25628 0.26046 0.26198 0.26990 0.27979 0.28303 0.29520 0.30209 0.30713 0.31402 0.32119 0.33193 0.33581 0.33811 0.34512 0.34787 0.35170 0.35643 0.35861 0.36281 0.36692 0.37327 0.37738 0.37924 0.38540 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-0.00413 -0.01152 -0.01941 -0.03087 0.01011 0.03609 -0.03221 -0.00751 -0.06263 -0.09742 0.02641 -0.02686 -0.00737 -0.06210 0.02311 0.03427 0.07470 -0.01005 0.00122 0.05977 -0.00262 -0.02619 0.01945 -0.05663 0.00134 -0.04425 -0.01910 -0.00617 -0.00130 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97455 1.01134 1.08337 0.92684 1.80281 1.80222 1.78202 0.22761 0.22778 0.23013 0.92056 0.91168 0.64623 0.97243 0.97602 0.58822 0.74384 1.22400 0.97502 1.00941 1.09230 0.92945 1.78876 1.80163 1.79693 0.22848 0.22720 0.22798 0.74460 0.91105 0.84666 0.69643 0.91757 0.86027 1.17461 0.81356 0.71292 0.92279 0.91327 0.89669 0.66380 0.10620 0.09203 0.19066 1.17438 0.81382 0.75038 0.38352 0.88385 0.87368 0.82665 -0.22093 -0.14111 0.09108 1.17438 0.81384 0.75100 0.42149 0.83383 0.86422 0.88698 -0.01538 -0.04604 -0.14803 1.17439 0.81383 0.75056 0.41551 0.87601 0.85274 0.85252 -0.14195 -0.00501 0.01398 1.17449 0.81375 0.74033 0.75281 0.80542 0.91913 0.80361 0.03857 0.08165 0.17618 1.17439 0.81395 0.75493 0.57151 0.89963 0.91376 0.79862 0.19246 0.06630 0.17275 1.17438 0.81398 0.75136 0.56227 0.83753 0.89278 0.88572 0.12912 0.18743 0.14551 1.17439 0.81396 0.75403 0.56559 0.94148 0.83078 0.83919 0.11090 0.14294 0.19130 1.17438 0.81399 0.75355 0.54758 0.84277 0.85954 0.91033 0.14302 0.09530 0.22266 1.17439 0.81397 0.75393 0.53716 0.90764 0.85111 0.85266 -0.00073 0.22977 0.22349 1.17438 0.81405 0.75370 0.52603 0.91574 0.89073 0.81046 0.14773 0.03674 0.16677 1.17439 0.81413 0.75353 0.53235 0.89947 0.89975 0.81336 0.10992 0.04364 0.21835 1.17441 0.81412 0.75442 0.53269 0.83828 0.86921 0.89922 0.14782 0.04472 0.16450 1.17441 0.81412 0.75421 0.53492 0.90949 0.84998 0.84685 -0.02528 0.20320 0.18501 1.17441 0.81413 0.75495 0.53468 0.83588 0.88581 0.88374 0.12248 0.17259 0.05612 1.17441 0.81413 0.75421 0.53588 0.92977 0.83778 0.83938 0.11681 0.10614 0.13819 1.17442 0.81413 0.75639 0.54586 0.88046 0.92444 0.79716 0.01385 0.14793 0.17853 1.17443 0.81415 0.75538 0.54411 0.84634 0.87622 0.87810 0.18993 0.11706 0.04711 1.17443 0.81415 0.75581 0.54431 0.93258 0.83732 0.83023 0.11099 0.13096 0.10686 0.51322 0.22005 0.51549 0.22867 0.51432 0.22367 0.51222 0.22438 0.51284 0.21472 0.51149 0.22977 0.51505 0.24962 0.51589 0.25602 0.51568 0.25549 0.51575 0.25694 0.51573 0.25353 0.51470 0.24828 0.51569 0.25530 0.51560 0.25385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051656 -0.021592 -0.486537 0.564671 0.463704 0.397420 -0.305954 -0.358301 -0.380074 -0.364552 -0.363134 -0.343386 -0.236333 -0.258883 -0.239411 -0.246911 -0.234778 -0.246693 -0.233180 -0.242821 -0.237636 0.266729 0.255840 0.262012 0.263400 0.272441 0.258734 0.235337 0.228086 0.228826 0.227305 0.230741 0.237021 0.229013 0.230553 0.00000 -5.85510541e-01 -1.10961626e-01 1.28784763e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4882 -0.2820 3.2734 3.6069 -125.3124 -119.5605 -137.5760 2.9096 2.8653 -2.6109 2.1705 7.9225 -10.0930 2.9096 2.8653 -2.6109 -97.7672 -2.4388 84.5604 5.3556 37.6953 35.7480 -14.9528 20.1024 46.8557 -5.2371 -3471.0614 -3187.8653 -1251.3523 125.7976 101.5654 142.4841 -137.0513 53.8167 -36.4482 -1079.4195 -794.0735 -777.5913 31.9459 -42.7439 76.3547 0 -1651.3611826 3.985E-9 6.699E-5 1.6137475,5.8901673,-7.5039148,2.1632464,2.1302628,-1.9411414 C01 [X(C19H14Cl2)] -0.5855105 -0.1109616 1.2878476 @ -0.000034760 0.000012260 -0.000177775 -0.000105822 -0.000067145 0.000088699 0.000050109 0.000116679 0.000373551 -0.000085837 -0.000001172 -0.000013802 -0.000148173 -0.000032364 -0.000185852 0.000012756 -0.000145106 -0.000161722 0.000260885 0.000068260 -0.000173120 -0.000013064 -0.000014926 0.000026456 0.000012869 0.000007589 0.000062805 0.000023179 0.000061083 0.000076191 -0.000006557 0.000037691 0.000038263 0.000023075 0.000030498 -0.000015363 -0.000073440 -0.000041969 0.000058738 -0.000001697 -0.000021097 -0.000002173 0.000018706 0.000009009 -0.000011476 0.000036965 0.000018562 -0.000001933 -0.000009306 -0.000017605 -0.000000481 -0.000022880 0.000038580 0.000032090 0.000017758 0.000003965 -0.000019191 -0.000002769 -0.000002783 0.000011720 -0.000021431 -0.000032761 -0.000007961 0.000032745 -0.000021592 0.000018697 -0.000004455 0.000013267 -0.000006003 0.000033690 0.000007406 -0.000010580 -0.000007029 -0.000007512 0.000002904 -0.000005314 0.000003842 0.000001324 -0.000000379 0.000006669 -0.000005377 0.000009977 -0.000001943 -0.000002250 -0.000005984 -0.000000521 -0.000002985 0.000005335 -0.000017320 0.000012610 -0.000000892 -0.000003336 -0.000000646 0.000007235 0.000000509 0.000005067 0.000004149 -0.000001917 -0.000001413 -0.000000668 -0.000002784 -0.000013630 0.000001024 -0.000002018 0.000004619 299.1092999999998 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000094524 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1092999999998 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22399.inp" -scrdir="/scratch/" chk=000094524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094524 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000077 0.036698 0.011129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.731797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.3318354975 254 584 254 81 81 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1092999999998 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332173 0.000000 1.988912 3.267692 0.000000 2.806226 2.852753 1.534908 0.000000 2.857282 3.228669 1.534307 2.567776 0.000000 2.798930 4.800501 1.540417 2.576187 2.546502 0.000000 3.321183 1.823117 2.612342 1.425094 3.182891 3.926513 0.000000 3.893340 4.134829 2.563534 1.422946 3.684393 2.879433 2.415427 0.000000 4.139466 3.475659 2.554186 2.948611 1.418375 3.459092 3.316291 3.845121 0.000000 4.025529 5.725709 2.571526 3.595123 2.881171 1.417858 4.914563 3.741861 3.465247 0.000000 3.117811 3.942806 2.572768 3.850292 1.417022 3.275124 4.365825 5.006594 2.439535 3.424607 0.000000 3.084463 5.587226 2.576778 3.244846 3.857585 1.421608 4.572728 3.199828 4.825332 2.439272 4.477330 0.000000 4.583887 2.737756 3.909035 2.482948 4.511585 5.052153 1.408415 2.805231 4.394179 6.006555 5.741525 5.535097 0.000000 5.022517 4.624597 3.877883 2.482905 4.880097 4.284477 2.805061 1.410518 4.804714 5.083254 6.246295 4.463457 2.435308 0.000000 5.243930 4.323395 3.858207 4.345806 2.460025 4.652521 4.539821 5.227486 1.412794 4.382117 2.820030 6.061012 5.534291 6.110317 0.000000 5.108909 7.095592 3.875414 4.793431 4.284754 2.461696 6.176365 4.648912 4.815903 1.414622 4.677032 2.817092 7.175675 5.900794 5.624206 0.000000 4.478024 4.702938 3.868137 4.999169 2.456611 4.516360 5.351502 6.130781 2.817635 4.350401 1.410657 5.786608 6.651703 7.296601 2.440160 5.506787 0.000000 4.401740 6.980202 3.875840 4.533835 4.990771 2.462365 5.904640 4.223433 5.868321 2.819947 5.491535 1.409252 6.782930 5.374854 7.009088 2.439456 6.696389 0.000000 5.309977 4.074791 4.411217 2.876915 5.224128 5.201863 2.441820 2.442295 5.043798 6.082379 6.562531 5.494975 1.411815 1.410382 6.252983 7.063526 7.529338 6.562413 0.000000 5.388236 4.873861 4.379003 5.206837 2.847933 5.093872 5.431044 6.230588 2.449930 4.768702 2.451310 6.476346 6.570244 7.246529 1.412453 5.940536 1.414600 7.379025 7.403605 0.000000 5.269956 7.644548 4.392941 5.184629 5.170766 2.852938 6.603961 4.859027 5.872342 2.452233 5.582035 2.450141 7.521700 6.036205 6.831481 1.411176 6.584146 1.415790 7.282904 7.156522 0.000000 4.155409 5.016774 2.739867 2.169170 3.906403 2.429623 3.409683 1.092851 4.160120 3.115836 5.133637 2.575240 3.897984 2.163648 5.506484 3.778470 6.273358 3.346494 3.426206 6.437914 3.884060 0.000000 4.514509 3.536734 2.754830 2.589246 2.182414 3.611550 2.911854 3.204997 1.095399 3.694939 3.435991 4.868838 3.735447 3.963995 2.171337 4.976312 3.912989 5.898224 4.199499 3.437283 5.950800 3.618151 0.000000 4.400337 5.571942 2.776235 3.787613 2.492254 2.180606 4.941440 4.108299 2.767246 1.093654 2.987425 3.435570 6.055455 5.389057 3.455100 2.170978 3.634724 3.913529 6.250198 3.844061 3.436796 3.669425 3.131838 0.000000 2.660064 4.303813 2.773250 4.184318 2.172106 3.287246 4.762696 5.335339 3.429997 3.629578 1.094067 4.229945 6.170787 6.627848 3.914041 4.740164 2.176444 5.210741 6.987915 3.442520 5.433808 5.396237 4.339808 3.478319 0.000000 2.701831 5.300262 2.769978 3.168642 4.218994 2.176000 4.309710 3.195871 5.256710 3.430280 4.852505 1.094440 5.191463 4.310871 6.558732 3.911374 6.237578 2.173373 5.196309 6.983289 3.440794 2.836754 5.258780 4.340736 4.504552 0.000000 5.233481 2.808421 4.776853 3.461736 5.205576 6.032847 2.165450 3.898915 5.020123 6.987765 6.330750 6.539358 1.093871 3.433632 6.000613 8.203208 7.130038 7.821446 2.183520 6.992017 8.579199 4.991709 4.423756 6.964998 6.770336 6.136494 0.000000 5.913532 5.719276 4.734627 3.464300 5.770692 4.861593 3.899782 2.171166 5.652164 5.529576 7.135743 4.866442 3.432993 1.094862 6.926641 6.128714 8.180882 5.537535 2.180181 8.098128 6.139199 2.482178 4.764846 5.908753 7.505636 4.772097 4.348530 0.000000 6.216681 4.914770 4.726047 4.967636 3.447910 5.488296 5.042285 5.691664 2.173624 5.133611 3.915742 6.887213 5.823261 6.391431 1.095747 6.297944 3.436620 7.791417 6.459525 2.179732 7.544373 6.004394 2.491089 4.167741 5.009742 7.401666 6.214166 7.140425 0.000000 6.064474 7.871504 4.744196 5.661402 4.890007 3.448195 7.004389 5.504210 5.229345 2.173707 5.174162 3.912737 7.988382 6.699090 5.814592 1.095690 5.766834 3.436170 7.861040 6.070526 2.178434 4.639932 5.419807 2.488842 5.333326 5.006989 9.001546 6.873506 6.387199 0.000000 5.040025 5.500354 4.742449 5.964163 3.444828 5.284645 6.303530 7.120216 3.913339 5.088342 2.171929 6.456210 7.627184 8.319079 3.435368 6.113675 1.095733 7.288517 8.548533 2.180218 7.145481 7.223447 5.008707 4.434138 2.501194 6.892303 8.064328 9.207153 4.346195 6.312880 0.000000 4.980311 7.687892 4.746575 5.269546 5.966250 3.450184 6.576702 4.858526 6.885217 3.915574 6.444672 2.170759 7.355256 5.861693 8.062684 3.435033 7.689319 1.095680 7.048910 8.426345 2.181960 4.009127 6.875410 5.009172 6.065056 2.496913 8.377841 5.916704 8.849878 4.346396 8.240273 0.000000 6.343373 4.910518 5.506235 3.971881 6.286366 6.261954 3.432446 3.440935 6.014760 7.110882 7.625760 6.485321 2.174385 2.185371 7.152539 8.035756 8.549482 7.485963 1.095021 8.349215 8.211735 4.337339 5.115726 7.271985 8.067040 6.149397 2.514546 2.528139 7.251965 8.807598 9.574965 7.901650 0.000000 6.431237 5.757041 5.474586 6.270422 3.943634 6.147221 6.421285 7.270778 3.444030 5.715909 3.444822 7.530752 7.498175 8.238667 2.181328 6.797541 2.183481 8.378556 8.348511 1.095737 8.064790 7.474890 4.342139 4.737616 4.348729 8.063497 7.843975 9.073912 2.516236 6.800704 2.516498 9.434671 9.252765 0.000000 6.303457 8.738682 5.488645 6.245384 6.231735 3.948620 7.667755 5.819105 6.889822 3.446425 6.580482 3.443629 8.536767 6.911503 7.785224 2.180798 7.513744 2.184413 8.210476 8.076332 1.095706 4.793637 6.953972 4.341545 6.403052 4.346568 9.605690 6.891386 8.458864 2.515759 8.013303 2.518567 9.092863 8.933603 0.000000 C19H14Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1092999999998 AuxInfo=1/0/N:20,21,15,17,16,18,14,19,9,11,10,12,8,13,5,6,4,7,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s2s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s13s14;s15s17;s16s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138155 0.2685027 0.1924907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66184 LenC2= 11814 LenP2D= 37453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1651.05379093054 -1651.08549666211 -0.031705731574 -1651.26534644864 -0.179849786533 -1650.67432228261 0.591024166039 -1651.30056971783 -0.626247435225 -1651.35923571343 -0.058665995600 -1651.36090075515 -0.001665041718 -1651.36106522558 -0.000164470435 -1651.36107961944 -0.000014393861 -1651.36108642976 -0.000006810311 -1651.36108991636 -0.000003486601 -1651.36108791356 0.000002002793 -1651.36109108236 -0.000003168800 -1651.36109114886 -0.000000066500 -1651.36109115253 -0.000000003665 -1651.36109115274 -0.000000000208 -1651.36109115272 0.000000000020 -1651.36109115272 -0.000000000005 -1651.36109115 18 1.644811250305e+03 -7.602874753672e+03 2.447370576717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.52D+02 6.53D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 7.63D+01 1.03D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.44D-01 1.04D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.80D-04 9.62D-04. 83 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.04D-08 2.31D-05. 18 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.17D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.30D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.808 -9.452 239.867 1.647 6.207 175.868 415.265 -27.729 445.310 -3.522 17.763 385.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5324.300S 2017-06-21T07:29:33.000+02:00 -100.69939 -100.67138 -9.99322 -9.97393 -9.94382 -9.92887 -9.92534 -9.92483 -9.92446 -9.92111 -9.91987 -9.91409 -9.91272 -9.91268 -9.91181 -9.91057 -9.91022 -9.90985 -9.90950 -9.90867 -9.90555 -9.17849 -9.15022 -7.00440 -6.99062 -6.98988 -6.97565 -6.96280 -6.96233 -0.82399 -0.79686 -0.77907 -0.76249 -0.75380 -0.70216 -0.69028 -0.68181 -0.67807 -0.67581 -0.67194 -0.61471 -0.56745 -0.55943 -0.54841 -0.54350 -0.54179 -0.51365 -0.47712 -0.47351 -0.45384 -0.43315 -0.42403 -0.41918 -0.40882 -0.40770 -0.39828 -0.38859 -0.38690 -0.38077 -0.37868 -0.37616 -0.36104 -0.34617 -0.33301 -0.33063 -0.32444 -0.32101 -0.31632 -0.30651 -0.30250 -0.29971 -0.29166 -0.27179 -0.25373 -0.24596 -0.23671 -0.23390 -0.22694 -0.22469 -0.22181 -0.22018 -0.08562 -0.05810 -0.05180 -0.04804 -0.04202 -0.03459 -0.01420 -0.00488 0.07885 0.08679 0.09170 0.09615 0.09867 0.10860 0.12266 0.12641 0.12770 0.13012 0.13365 0.13778 0.14437 0.15014 0.15220 0.15473 0.16124 0.17301 0.18645 0.19061 0.20970 0.21322 0.22278 0.22882 0.23016 0.23605 0.23986 0.24623 0.25628 0.26046 0.26197 0.26991 0.27979 0.28302 0.29521 0.30210 0.30713 0.31403 0.32118 0.33195 0.33582 0.33812 0.34513 0.34789 0.35171 0.35643 0.35860 0.36281 0.36695 0.37330 0.37739 0.37919 0.38545 0.38751 0.40065 0.40104 0.41091 0.41282 0.41876 0.42031 0.42404 0.43343 0.43770 0.44099 0.45526 0.46329 0.46843 0.47639 0.48076 0.49643 0.51182 0.52057 0.52967 0.53692 0.54095 0.54902 0.57381 0.57810 0.58374 0.60562 0.60749 0.61203 0.61776 0.61973 0.63763 0.64918 0.65945 0.66221 0.67273 0.68365 0.70061 0.70719 0.71414 0.72073 0.73532 0.74927 0.76376 0.78052 0.78920 0.82797 0.85152 0.87443 0.88222 0.89886 0.91044 0.91465 0.92092 0.93277 0.95515 0.96381 0.97852 0.98433 1.00195 1.01339 1.04229 1.04726 1.05919 1.08364 1.09779 1.11949 1.12853 1.15631 1.16941 1.17603 1.19465 1.20715 1.23914 1.26896 1.29545 1.30397 1.34185 1.37823 1.38890 1.48335 1.50341 1.52549 5.88228 5.91692 5.93743 5.97034 5.97594 6.02694 8.75481 8.88499 22.26653 22.37642 22.38495 22.53438 22.55138 22.55464 22.55831 22.56814 22.57883 22.63990 22.65702 22.66533 22.67333 22.67953 22.68739 22.72633 22.76981 22.77570 22.77901 217.63809 217.79619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051703 -0.021675 -0.486349 0.564465 0.463786 0.397595 -0.305695 -0.358355 -0.380065 -0.364715 -0.363113 -0.343477 -0.236411 -0.258946 -0.239393 -0.246911 -0.234806 -0.246689 -0.233164 -0.242819 -0.237590 0.266754 0.255793 0.262087 0.263340 0.272474 0.258743 0.235350 0.228074 0.228833 0.227317 0.230734 0.237014 0.228980 0.230539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl C C C C C C C C C C C C C C C C C C C -0.051703 -0.021675 -0.486349 0.564465 0.463786 0.397595 -0.305695 -0.091600 -0.124272 -0.102629 -0.099774 -0.071003 0.022332 -0.023596 -0.011319 -0.018078 -0.007490 -0.015955 0.003850 -0.013839 -0.007051 0.00000 4.70454569e-01 -4.07114559e-01 -1.27540276e+00 2.31808162e+02 -9.45156172e+00 2.39867055e+02 1.64693309e+00 6.20729199e+00 1.75867622e+02 -11.0420 -5.4244 -2.4206 0.0023 0.0029 0.0029 28.1583 40.7992 55.5744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0240 40.7023 55.5456 65.5518 72.0053 95.2586 137.4535 155.9850 179.6282 183.2732 247.4877 265.5675 271.1983 280.3986 299.8976 307.8911 366.4912 401.0672 404.6070 421.0091 451.4416 487.9350 508.8468 525.3397 613.3553 613.7084 619.7569 624.1138 647.0845 675.5693 701.3843 705.9710 721.8806 744.1491 764.8600 769.6105 797.9205 853.5145 857.5373 871.9045 890.9925 896.7522 938.5933 939.4500 957.2324 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