Gaussian 09 GINC-KIMIK2024 CBGUSER 000052317 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.0297999999999 0 1 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29535.inp" -scrdir="/scratch/" chk=000052317.chk nprocshared=4 mem=7GB #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 000052317 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 35 35 16 14 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 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 9 14 8 11 5 6 20 7 18 19 8 16 17 9 10 21 22 12 13 23 15 24 25 14 26 14 27 28 29 30 1.726 1.7211 1.4215 1.421 1.4397 1.4628 1.0201 1.4945 1.0968 1.0991 1.5203 1.0971 1.0974 1.395 1.3948 1.0969 1.0969 1.3949 1.395 1.0869 1.5138 1.0958 1.0958 1.3949 1.0881 1.3948 1.0869 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 7 7 18 4 4 4 8 8 16 5 5 9 3 3 3 6 6 21 1 1 7 7 7 13 3 3 3 15 15 24 9 9 14 10 10 14 2 2 12 11 11 11 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 6 20 20 7 18 19 18 19 19 8 16 17 16 17 17 9 10 10 6 21 22 21 22 22 7 12 12 13 23 23 15 24 25 24 25 25 14 26 26 14 27 27 12 13 13 28 29 30 29 30 30 111.5313 111.6067 109.8769 109.0198 112.2306 111.5102 109.4991 110.7129 108.2303 104.3006 110.6767 110.5203 110.7569 109.0764 109.0291 106.6784 121.6538 118.3475 119.9987 108.7469 109.3422 109.5132 110.2788 110.2082 108.7367 121.2829 118.7249 119.9922 120.0074 120.9273 119.0653 109.0129 109.7808 109.787 109.6531 109.6548 108.9407 120.0075 120.0987 119.8938 119.9931 119.1997 120.8072 120.0318 119.967 120.0012 110.952 110.6167 110.6219 108.8226 108.827 106.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 6 6 6 20 20 20 5 5 5 20 20 20 4 4 18 18 19 19 4 4 4 16 16 16 17 17 17 5 5 10 10 5 5 9 9 1 1 7 7 7 7 23 23 3 3 3 24 24 24 25 25 25 9 9 26 26 10 10 27 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 6 21 22 15 24 25 7 18 19 7 18 19 8 16 17 8 16 17 9 10 9 10 9 10 3 21 22 3 21 22 3 21 22 1 12 1 12 13 23 13 23 14 26 14 26 14 27 14 27 28 29 30 28 29 30 28 29 30 2 13 2 13 2 12 2 12 -179.994 -59.5274 59.5227 179.9996 -59.8704 59.8637 -179.4984 55.6277 -59.2834 59.4425 -65.4314 179.6575 -178.2331 60.8192 -57.1873 -56.6763 -177.624 64.3695 -89.9944 89.9996 35.3176 -144.6884 149.0569 -30.9491 179.2658 59.3795 -60.6809 -58.934 -178.8203 61.1192 57.2019 -62.6844 177.2551 -0.0007 179.9957 -179.9946 0.0018 179.9867 -0.1469 -0.0191 179.8472 -179.9906 0.0005 0.0129 -179.996 0.0217 179.9707 -179.8471 0.1019 179.9969 -59.1277 59.1124 59.7881 -179.3365 -61.0963 -59.7857 61.0897 179.3298 179.991 -0.0104 -0.0001 179.9986 179.9917 -0.007 0.0435 -179.9552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 6822 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00143 0.00269 0.00421 0.00609 0.00943 0.01414 0.01740 0.02087 0.02152 0.02158 0.02162 0.02182 0.02223 0.02404 0.02455 0.02798 0.04567 0.05405 0.05493 0.05538 0.05673 0.05737 0.05796 0.05880 0.06062 0.06673 0.08939 0.09977 0.11130 0.11285 0.12036 0.12576 0.13436 0.13605 0.13777 0.15272 0.15768 0.15906 0.16037 0.16070 0.16254 0.16887 0.20039 0.21641 0.21868 0.22003 0.23246 0.23770 0.24865 0.25010 0.25685 0.27027 0.28128 0.28968 0.30592 0.31373 0.32470 0.33154 0.33754 0.33908 0.34002 0.34067 0.34104 0.34130 0.34165 0.34261 0.34480 0.34699 0.35054 0.35115 0.35499 0.36020 0.37009 0.39210 0.42093 0.42786 0.43200 0.44222 0.44865 0.46300 0.46609 0.48457 0.50418 RFO step: Lambda=-6.37878411D-09. 1 2 0.00121302 0.00000089 0.00000023 0.00000001 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 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 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 3.46327 3.44466 2.76632 2.77818 2.79130 2.79701 1.94745 2.88146 2.10700 2.09593 2.89737 2.08941 2.10785 2.67314 2.68080 2.10908 2.10028 2.66190 2.66722 2.06867 2.88773 2.10386 2.10445 2.66027 2.06442 2.65990 2.06630 2.08865 2.08553 2.08553 1.96545 1.99807 1.93840 1.94495 1.95712 1.97981 1.87707 1.90199 1.89997 1.84283 1.92097 1.89374 1.98610 1.89809 1.89444 1.86821 2.13796 2.10879 2.03633 1.86427 1.92269 1.93843 1.93170 1.92197 1.88531 2.09099 2.04090 2.15123 2.13034 2.04211 2.11070 1.87692 1.91454 1.91518 1.93797 1.93727 1.88214 2.05274 2.11256 2.11788 2.06927 2.11010 2.10381 2.07133 2.08540 2.12645 1.92888 1.92770 1.92708 1.89521 1.89515 1.88883 3.10250 -1.08174 1.00638 3.14132 -1.03237 1.03231 -2.93638 1.18293 -0.84816 1.12537 -1.03850 -3.06959 3.02344 0.94841 -1.12908 -1.04167 -3.11670 1.08899 -2.81018 0.34770 -0.60351 2.55438 1.39822 -1.72708 3.08664 0.99348 -1.08989 -1.12419 3.06584 0.98247 0.90254 -1.19061 3.00920 -0.00058 -3.12985 3.12536 -0.00392 3.13054 -0.00238 0.00432 -3.12859 -3.12963 0.01172 -0.00003 3.14133 -0.00082 -3.13935 3.13176 -0.00677 3.13920 -1.04639 1.04208 1.04451 -3.14108 -1.05261 -1.04894 1.04866 3.13713 -3.13826 0.00383 0.00357 -3.13752 3.13866 -0.00343 -0.00598 3.13511 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00010 0.00008 0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00017 -0.00008 -0.00004 -0.00007 -0.00007 -0.00001 0.00006 0.00003 0.00008 -0.00009 -0.00005 -0.00004 0.00007 0.00005 0.00007 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00025 0.00023 0.00019 -0.00008 -0.00006 -0.00008 -0.00076 -0.00073 -0.00078 -0.00049 -0.00046 -0.00051 0.00118 0.00118 0.00115 0.00089 0.00088 0.00085 0.00037 0.00039 0.00027 0.00029 0.00041 0.00043 -0.00017 -0.00017 -0.00014 -0.00025 -0.00024 -0.00022 -0.00009 -0.00008 -0.00006 0.00004 0.00002 0.00001 0.00000 -0.00004 -0.00008 -0.00002 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00005 0.00005 -0.00007 -0.00008 -0.00004 -0.00009 -0.00010 -0.00006 -0.00008 -0.00009 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00023 -0.00020 -0.00021 -0.00025 -0.00022 -0.00022 0.00007 0.00006 0.00009 0.00010 0.00009 0.00012 -0.00027 -0.00027 -0.00028 -0.00028 -0.00031 -0.00031 0.00018 0.00018 0.00017 0.00019 0.00020 0.00018 0.00018 0.00018 0.00017 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00008 0.00003 0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00015 0.00013 0.00013 0.00015 0.00014 0.00014 0.00017 0.00016 0.00016 0.00000 0.00006 0.00000 0.00005 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00001 0.00008 0.00007 0.00002 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00019 -0.00005 -0.00004 -0.00006 -0.00006 0.00001 0.00003 0.00003 0.00007 -0.00006 -0.00005 -0.00007 0.00006 0.00006 0.00006 -0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00004 0.00006 -0.00006 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00023 0.00023 0.00018 -0.00010 -0.00008 -0.00010 -0.00099 -0.00093 -0.00099 -0.00074 -0.00068 -0.00073 0.00125 0.00124 0.00124 0.00099 0.00097 0.00098 0.00009 0.00012 -0.00001 0.00001 0.00010 0.00013 0.00000 0.00002 0.00002 -0.00005 -0.00004 -0.00004 0.00008 0.00010 0.00010 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00008 0.00006 0.00009 0.00006 0.00004 0.00007 0.00009 0.00007 0.00010 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 3.46331 3.44471 2.76630 2.77817 2.79138 2.79707 1.94748 2.88143 2.10698 2.09593 2.89734 2.08941 2.10783 2.67319 2.68076 2.10910 2.10028 2.66184 2.66727 2.06868 2.88771 2.10387 2.10447 2.66031 2.06442 2.65985 2.06630 2.08866 2.08553 2.08553 1.96543 1.99788 1.93835 1.94492 1.95706 1.97975 1.87708 1.90202 1.90000 1.84290 1.92091 1.89368 1.98603 1.89816 1.89450 1.86826 2.13792 2.10882 2.03633 1.86431 1.92267 1.93842 1.93169 1.92200 1.88529 2.09094 2.04096 2.15123 2.13034 2.04211 2.11070 1.87693 1.91455 1.91519 1.93798 1.93727 1.88211 2.05273 2.11261 2.11784 2.06925 2.11006 2.10387 2.07127 2.08544 2.12647 1.92886 1.92770 1.92710 1.89521 1.89514 1.88885 3.10273 -1.08152 1.00657 3.14123 -1.03246 1.03221 -2.93737 1.18200 -0.84914 1.12463 -1.03918 -3.07032 3.02469 0.94965 -1.12784 -1.04068 -3.11572 1.08997 -2.81009 0.34782 -0.60352 2.55439 1.39832 -1.72695 3.08664 0.99350 -1.08986 -1.12424 3.06580 0.98244 0.90263 -1.19052 3.00930 -0.00056 -3.12987 3.12536 -0.00395 3.13053 -0.00238 0.00434 -3.12857 -3.12964 0.01171 -0.00001 3.14135 -0.00079 -3.13935 3.13178 -0.00678 3.13928 -1.04633 1.04217 1.04457 -3.14104 -1.05253 -1.04885 1.04873 3.13724 -3.13826 0.00386 0.00357 -3.13750 3.13864 -0.00348 -0.00598 3.13509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004982 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.872418e-08 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 15 15 15 9 14 8 11 5 6 20 7 18 19 8 16 17 9 10 21 22 12 13 23 15 24 25 14 26 14 27 28 29 30 1.8327 1.8228 1.4639 1.4701 1.4771 1.4801 1.0305 1.5248 1.115 1.1091 1.5332 1.1057 1.1154 1.4146 1.4186 1.1161 1.1114 1.4086 1.4114 1.0947 1.5281 1.1133 1.1136 1.4078 1.0924 1.4076 1.0934 1.1053 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 4 7 7 18 4 4 4 8 8 16 5 5 9 3 3 3 6 6 21 1 1 7 7 7 13 3 3 3 15 15 24 9 9 14 10 10 14 2 2 12 11 11 11 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 6 20 20 7 18 19 18 19 19 8 16 17 16 17 17 9 10 10 6 21 22 21 22 22 7 12 12 13 23 23 15 24 25 24 25 25 14 26 26 14 27 27 12 13 13 28 29 30 29 30 30 112.6121 114.4811 111.0624 111.4375 112.1348 113.4346 107.5481 108.976 108.8605 105.5864 110.0636 108.5031 113.7952 108.7526 108.5434 107.0403 122.4963 120.8247 116.6729 106.8149 110.162 111.064 110.6785 110.1207 108.0202 119.8048 116.9352 123.2565 122.0596 117.0044 120.9341 107.5395 109.6953 109.7315 111.0377 110.9976 107.8385 117.6132 121.041 121.3457 118.5605 120.9 120.5393 118.6786 119.4849 121.8365 110.5167 110.4492 110.4134 108.5877 108.5842 108.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 6 6 6 20 20 20 5 5 5 20 20 20 4 4 18 18 19 19 4 4 4 16 16 16 17 17 17 5 5 10 10 5 5 9 9 1 1 7 7 7 7 23 23 3 3 3 24 24 24 25 25 25 9 9 26 26 10 10 27 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 8 8 8 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 6 21 22 15 24 25 7 18 19 7 18 19 8 16 17 8 16 17 9 10 9 10 9 10 3 21 22 3 21 22 3 21 22 1 12 1 12 13 23 13 23 14 26 14 26 14 27 14 27 28 29 30 28 29 30 28 29 30 2 13 2 13 2 12 2 177.7599 -61.9792 57.6614 179.9846 -59.1506 59.1472 -168.2422 67.7769 -48.5958 64.479 -59.5019 -175.8745 173.2304 54.34 -64.6917 -59.6832 -178.5736 62.3947 -161.0117 19.9218 -34.5783 146.3552 80.1122 -98.9543 176.8514 56.9224 -62.446 -64.4111 175.6599 56.2915 51.712 -68.217 172.4146 -0.033 -179.3273 179.0699 -0.2244 179.3666 -0.1363 0.2477 -179.2552 -179.3146 0.6717 -0.0015 179.9848 -0.0469 -179.8716 179.4367 -0.388 179.8628 -59.9538 59.707 59.846 -179.9706 -60.3098 -60.0998 60.0836 179.7444 -179.8092 0.2195 0.2046 -179.7667 179.8322 -0.1967 -0.3424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.0297999999999 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382306 0.000000 6.613427 10.335503 0.000000 3.625207 6.683811 3.686124 0.000000 3.082194 6.004983 4.791996 1.439703 0.000000 4.595008 8.119323 2.391878 1.462804 2.400738 0.000000 2.724960 4.510927 6.090441 2.436079 1.494531 3.741296 0.000000 5.542836 8.990419 1.421524 2.453876 3.744377 1.520276 4.889364 0.000000 1.725994 4.000556 6.853329 3.296318 2.523425 4.593289 1.394956 5.631250 0.000000 4.016261 3.999894 6.810244 3.252866 2.481695 4.533448 1.394832 5.594719 2.416011 0.000000 7.664660 11.285417 1.420980 4.802075 6.043454 3.679458 7.237945 2.350021 7.938185 7.908382 0.000000 2.690554 2.703866 8.131946 4.521435 3.798237 5.895243 2.416007 6.849155 1.394918 2.789639 9.154031 0.000000 4.515658 2.702956 8.095898 4.490108 3.770804 5.848949 2.416144 6.819414 2.789931 1.394988 9.128459 2.415968 0.000000 3.993097 1.721100 8.684267 5.009120 4.283952 6.427282 2.789827 7.369396 2.416123 2.415967 9.692972 1.394876 1.394827 0.000000 8.835161 12.666703 2.390076 6.062551 7.176524 4.776798 8.477859 3.676360 9.203432 9.166885 1.513833 10.473289 10.441421 11.038575 0.000000 5.338114 8.458504 2.627199 2.113912 2.675627 1.097124 4.062526 2.145967 5.127506 4.619243 3.957743 6.396164 5.996602 6.763504 4.867351 0.000000 4.339553 8.490867 2.612925 2.117075 2.651309 1.097427 4.053196 2.145586 4.697222 5.060121 3.947477 6.072564 6.357594 6.786266 4.850882 1.760434 0.000000 2.694415 6.491522 4.917570 2.105604 1.096760 2.643988 2.143825 4.052634 2.703710 3.330205 6.225892 4.064301 4.505501 4.797185 7.239326 3.001995 2.418811 0.000000 4.071590 6.415691 4.936030 2.082587 1.099110 2.642672 2.114103 4.057019 3.351609 2.579139 6.244250 4.492075 3.949476 4.728770 7.265868 2.443248 2.985344 1.733910 0.000000 3.123554 6.563872 3.926581 1.020148 2.027849 2.037927 2.648889 2.623843 3.084940 3.642432 4.887090 4.274125 4.692667 4.951820 6.219009 2.952619 2.428524 2.436787 2.935817 0.000000 5.206673 8.902767 2.063200 2.709035 4.041533 2.161100 5.019345 1.096895 5.508565 5.861668 2.598083 6.682854 6.977050 7.336782 3.988954 3.061072 2.501006 4.253949 4.602565 2.442343 0.000000 6.085004 8.890309 2.065300 2.718163 4.065459 2.160181 5.039922 1.096860 5.898328 5.495107 2.600620 6.998177 6.662163 7.332953 3.991770 2.490191 3.059930 4.618743 4.270771 2.984820 1.783038 0.000000 4.888955 4.847817 6.564582 3.324093 2.690466 4.401585 2.164535 5.439165 3.407153 1.086891 7.660448 3.876424 2.144872 3.394558 8.860140 4.250118 5.059514 3.647790 2.383154 3.953833 5.891926 5.216929 0.000000 8.083795 11.227661 2.067344 4.960844 6.266027 4.001776 7.360646 2.606804 8.150023 7.858848 1.095808 9.287005 9.032844 9.686790 2.146701 4.168111 4.523022 6.625583 6.402944 5.108439 2.966724 2.373332 7.524178 0.000000 7.443182 11.235099 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4.893850 8.589844 3.981906 9.222303 9.407815 2.158307 10.537469 10.700410 11.214374 1.095065 5.054427 4.718382 7.136052 7.375473 6.337086 4.185055 4.547085 9.177381 3.061765 2.497312 11.139032 11.399284 1.779891 0.000000 9.221618 12.861913 2.650028 6.238809 7.254266 4.893845 8.603243 3.981898 9.458762 9.188577 2.158342 10.739367 10.502398 11.213847 1.095025 4.735204 5.033024 7.357394 7.176881 6.563406 4.544605 4.188222 8.766579 2.497391 3.061781 11.473268 11.061793 1.779908 1.759226 0.000000 1.1701828 0.1384311 0.1297963 -9.97047 -9.93525 -9.93511 -9.92695 -9.92688 -9.92321 -9.92090 -9.92049 -9.91409 -9.87900 -9.20255 -9.19599 -7.02781 -7.02138 -7.01447 -7.01386 -7.00784 -7.00724 -0.95354 -0.85739 -0.84170 -0.82566 -0.77192 -0.71419 -0.69599 -0.68555 -0.64929 -0.59994 -0.57518 -0.55441 -0.54619 -0.53858 -0.47770 -0.46169 -0.45109 -0.44706 -0.43553 -0.42148 -0.41090 -0.40304 -0.40133 -0.38594 -0.37673 -0.37447 -0.35288 -0.34077 -0.33707 -0.33476 -0.32637 -0.32298 -0.30882 -0.30144 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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 H 1S 2S 17 H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 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 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 O 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 H 1S|2S|17 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22404 0.97451 1.00941 1.08906 0.92313 1.79999 1.78638 1.80256 0.22709 0.22806 0.22738 0.89305 0.72172 0.92058 0.87752 0.59687 0.95559 0.74381 1.22405 0.97435 1.00991 1.08839 0.92267 1.78553 1.80341 1.80002 0.22816 0.22684 0.22761 0.71065 0.93661 0.88816 0.57584 0.94481 0.90568 1.13228 0.85947 0.93870 0.89804 0.96002 1.35683 1.13736 0.13183 0.46624 0.36744 1.15935 0.83094 0.83926 0.74826 0.90505 1.18410 0.97004 0.08599 0.37131 0.16557 1.17420 0.81415 0.72777 0.68028 0.85039 0.96741 0.87417 0.03258 0.28987 0.12840 1.17426 0.81420 0.73437 0.60874 0.80487 0.95701 0.89972 0.03066 0.23862 0.12322 1.17431 0.81385 0.75650 0.32922 0.90725 0.90848 0.80346 -0.12160 -0.31022 0.11710 1.17434 0.81413 0.74738 0.58788 0.75469 0.96658 0.89853 0.01962 0.19027 0.12448 1.17433 0.81382 0.74337 0.69082 0.91996 0.82171 0.86733 0.10843 -0.01464 0.24897 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22.6080 -91.2171 15.1913 -1618.6367 -1596.1763 -214.5026 20.5570 -26.9868 1.7093 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 0 233.0297999999999 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542390 0.000000 7.849333 10.498486 0.000000 4.587491 6.874888 3.722977 0.000000 3.159366 6.185122 4.892328 1.477094 0.000000 5.485687 8.318976 2.406706 1.480112 2.486862 0.000000 2.817244 4.660397 6.176237 2.490802 1.524805 3.825821 0.000000 6.913281 9.106785 1.463872 2.469524 3.818543 1.533221 4.936284 0.000000 1.832686 4.089535 7.442485 3.802075 2.577523 5.046825 1.414563 6.267058 0.000000 4.116116 4.106864 6.395886 2.847521 2.560140 4.273416 1.418616 5.015840 2.411448 0.000000 9.232938 11.465658 1.470148 4.905551 6.199950 3.753735 7.370949 2.441145 8.695552 7.391665 0.000000 2.771593 2.787012 8.657606 4.954696 3.886949 6.297223 2.484068 7.399664 1.408615 2.825272 9.837957 0.000000 4.635711 2.798150 7.756288 4.246631 3.869782 5.680778 2.475932 6.350152 2.803624 1.411433 8.681595 2.460376 0.000000 4.081790 1.822838 8.765323 5.101239 4.362285 6.532776 2.837574 7.404770 2.409189 2.423420 9.802289 1.407753 1.407557 0.000000 10.198462 12.844519 2.418790 6.134561 7.300405 4.815612 8.590223 3.755638 9.858495 8.744505 1.528119 11.072794 10.072692 11.140252 0.000000 5.537201 8.526324 2.671786 2.109963 2.689206 1.105668 4.037997 2.159455 5.196044 4.543494 4.030020 6.459144 5.933746 6.741749 4.921327 0.000000 5.462951 8.891282 2.566751 2.183372 2.852853 1.115424 4.302682 2.163954 5.348387 4.981207 3.977001 6.674912 6.376451 7.085236 4.813187 1.785913 0.000000 2.715885 6.640489 5.197153 2.175994 1.114977 2.870398 2.161913 4.288740 2.733502 3.401304 6.568922 4.116076 4.591498 4.849334 7.553122 3.176875 2.793267 0.000000 3.349981 6.621875 4.917525 2.097581 1.109118 2.632203 2.156056 4.028849 3.013647 3.130038 6.267410 4.303650 4.383194 4.831036 7.250214 2.355539 3.062647 1.771401 0.000000 4.854997 6.816574 4.011325 1.030548 2.082776 2.089912 2.759594 2.697607 3.993532 2.956615 5.057119 5.038632 4.241848 5.108152 6.351992 2.983994 2.525039 2.494185 2.971940 0.000000 7.143290 9.072733 2.124807 2.714468 4.141124 2.192013 5.111955 1.116077 6.421989 5.096065 2.725806 7.484541 6.356635 7.426218 4.108406 3.094795 2.568446 4.508458 4.610896 2.499720 0.000000 7.250684 8.866948 2.132528 2.748116 4.092440 2.181376 4.996324 1.111418 6.389234 4.817777 2.703640 7.406722 6.071352 7.240736 4.101458 2.475874 3.090224 4.794853 4.201588 3.084156 1.802314 0.000000 4.966045 4.983842 5.636186 2.429943 2.717614 3.750801 2.149671 4.220798 3.394180 1.094692 6.509619 3.919660 2.186093 3.426186 7.910609 4.066226 4.606378 3.687996 3.243123 2.548776 4.300417 3.886542 0.000000 9.511845 11.313030 2.122271 5.076702 6.395176 4.075486 7.440003 2.696588 8.812793 7.291433 1.113316 9.875210 8.515051 9.713748 2.189995 4.211993 4.558622 6.932001 6.395649 5.304815 3.097068 2.479952 6.330793 0.000000 9.461598 11.479415 2.122966 5.071819 6.448954 4.101467 7.534355 2.697253 8.857346 7.483124 1.113629 9.950204 8.722333 9.860710 2.189725 4.627799 4.252408 6.765894 6.698186 4.995124 2.503139 3.050801 6.591264 1.799790 0.000000 2.887742 2.927631 9.609019 5.928886 4.759940 7.221764 3.469780 8.392412 2.182802 3.917694 10.830576 1.092442 3.452843 2.185228 12.026846 7.354505 7.510239 4.822022 5.111313 6.006556 8.478235 8.446308 5.012006 10.904020 10.948297 0.000000 5.729005 2.932184 8.145455 4.870965 4.744256 6.263389 3.465931 6.712089 3.897053 2.184690 8.922771 3.448322 1.093441 2.177369 10.366944 6.535254 7.047924 5.538697 5.238299 4.805737 6.663934 6.295156 2.535697 8.650321 8.916402 4.353828 0.000000 11.229962 13.634282 3.391385 7.043586 8.276516 5.795324 9.508843 4.599285 10.811174 9.558793 2.177309 11.985529 10.845438 11.972171 1.105268 5.929598 5.846734 8.569059 8.254848 7.200490 4.828888 4.810565 8.666747 2.535861 2.537045 12.964115 11.057645 0.000000 10.114271 13.107944 2.671517 6.282535 7.373934 4.925094 8.732885 4.047350 9.930683 9.022310 2.175207 11.194342 10.380093 11.368619 1.103613 5.129153 4.670491 7.463572 7.381544 6.428255 4.277906 4.641901 8.267264 3.106391 2.535078 12.102931 10.754616 1.793658 0.000000 10.158422 12.962015 2.668955 6.284590 7.325009 4.901390 8.650186 4.045461 9.889096 8.863513 2.174754 11.126230 10.206339 11.240637 1.103615 4.757281 4.946604 7.611052 7.107460 6.668645 4.647202 4.289766 8.061241 2.536433 3.105993 12.061096 10.535490 1.793620 1.788195 0.000000 0.9221627 0.1334033 0.1172152 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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 40261 LenC2= 6725 LenP2D= 21175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1476.98336252283 -1477.05576734278 -0.072404819950 -1477.27899285068 -0.223225507891 -1477.27891656085 0.000076289827 -1477.30041667960 -0.021500118755 -1477.30124142378 -0.000824744180 -1477.30126411613 -0.000022692343 -1477.30127227199 -0.000008155863 -1477.30144786976 -0.000175597770 -1477.30144754599 0.000000323771 -1477.30144798622 -0.000000440229 -1477.30144822897 -0.000000242755 -1477.30144823798 -0.000000009011 -1477.30144823821 -0.000000000224 -1477.30144823823 -0.000000000025 -1477.30144823827 -0.000000000042 -1477.30144824 16 1.473091030800e+03 -5.744028543301e+03 1.663656465675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93360528e-01 -1.82438719e-01 1.79779880e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 7 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 1 -0.018285135 0.040568835 0.001128925 0.041610505 -0.003924536 0.015862566 -0.003499514 0.005831739 -0.028189268 -0.011779742 -0.010698901 0.014147094 0.007553498 -0.002676221 -0.019383931 -0.006629929 -0.001180352 0.000851981 -0.018602657 0.001016220 -0.009475499 0.013132001 -0.003722101 -0.000960544 0.020116550 -0.031370851 0.001756113 0.008414233 -0.003608876 0.003020107 -0.017272271 -0.000723243 0.004769237 0.009745190 0.012554887 0.006607337 0.003839356 -0.016166274 -0.001262023 -0.030182382 0.003038383 -0.011400116 -0.001814876 0.001089786 -0.005702272 0.000910352 -0.005336270 -0.002794551 -0.005736123 0.010661407 -0.006883654 0.000880118 0.013368781 -0.006319128 -0.002477460 -0.006109699 -0.001464502 0.003030670 0.003655111 0.010049490 0.004271231 0.007383595 0.010307454 0.004893906 -0.008139515 0.005901319 -0.004742431 -0.002082212 -0.001848312 0.001277343 -0.009650954 0.008049845 0.001573484 0.006486317 0.010854689 0.002234321 0.003512405 0.001545585 0.004383925 -0.003899080 0.000852166 -0.005186199 -0.000702251 0.004694857 -0.000717868 0.006098390 -0.001382236 -0.000940095 -0.005274519 -0.003332728 0.041610505 0.011210821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1477.32257523684 -1477.32258688179 -0.000011644953 -1477.32258688048 0.000000001308 -1477.32258693051 -0.000000050030 -1477.32258693522 -0.000000004712 -1477.32258693642 -0.000000001202 -1477.32258693646 -0.000000000040 -1477.32258693645 0.000000000011 -1477.32258694 8 1.471911975458e+03 -5.675269818780e+03 1.630127378263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712389 -100.708954 -18.760367 -13.995785 -9.979592 -9.977998 -9.944054 -9.944020 -9.939490 -9.938670 -9.934851 -9.928300 -9.925412 -9.923479 -9.886676 -9.191371 -9.187952 -7.017013 -7.013776 -7.003513 -7.003089 -6.999948 -6.999614 -0.930514 -0.841626 -0.825634 -0.794869 -0.757178 -0.710904 -0.692035 -0.683757 -0.650274 -0.604621 -0.568512 -0.552265 -0.545243 -0.537165 -0.473405 -0.455399 -0.449688 -0.435336 -0.426210 -0.417040 -0.402436 -0.398023 -0.396951 -0.385731 -0.373628 -0.368157 -0.351053 -0.338253 -0.336159 -0.335048 -0.326259 -0.314281 -0.312308 -0.305296 -0.282344 -0.279336 -0.273681 -0.266340 -0.238029 -0.224452 -0.205177 -0.183207 -0.059161 -0.055050 -0.040324 -0.000390 0.041112 0.067196 0.073833 0.093110 0.094819 0.107311 0.112994 0.119876 0.133252 0.135169 0.140989 0.144391 0.155508 0.161762 0.165787 0.174869 0.177774 0.181063 0.185623 0.189920 0.198038 0.200705 0.212039 0.220503 0.226730 0.250404 0.255717 0.267471 0.268571 0.275940 0.279939 0.283800 0.290908 0.299666 0.309437 0.324616 0.332188 0.336095 0.339125 0.345523 0.352424 0.364708 0.369480 0.381023 0.388968 0.398239 0.405861 0.407958 0.417289 0.423942 0.442781 0.457705 0.470105 0.477170 0.489613 0.508916 0.515198 0.543680 0.578566 0.601792 0.614468 0.641470 0.662393 0.677028 0.689307 0.698100 0.708801 0.736609 0.754220 0.774045 0.784505 0.825189 0.853197 0.860536 0.864647 0.879417 0.886271 0.922781 0.933431 0.939642 0.961997 0.970163 0.983548 0.994115 1.010922 1.023363 1.042527 1.047848 1.075558 1.086051 1.098899 1.104826 1.136365 1.160833 1.178149 1.187192 1.204843 1.228013 1.275144 1.300038 1.334531 1.416329 1.545925 1.747372 5.865708 5.876042 5.896264 5.902854 5.907444 5.927095 8.777588 8.854666 22.274220 22.485891 22.495957 22.533357 22.561872 22.587186 22.610657 22.636349 22.656074 22.679139 22.765092 31.497085 41.529655 217.672978 217.765804 137.016863 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10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 17 H 1S 2S 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 28 H 1S 2S 29 H 1S 2S 30 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 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 O 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 H 1S|2S|17 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97475 1.00999 1.08919 0.92905 1.80325 1.78912 1.79508 0.22714 0.22856 0.22826 0.93083 0.74769 0.82177 0.96184 0.71725 0.83404 0.74383 1.22402 0.97462 1.01036 1.08861 0.92821 1.78528 1.80096 1.80126 0.22863 0.22760 0.22777 0.70138 0.89892 0.90059 0.62869 0.93303 0.94783 1.13240 0.85938 0.94442 0.91799 0.94212 1.25986 1.20613 0.16131 0.43520 0.41653 1.15934 0.83104 0.83128 0.76191 0.90115 1.22003 0.92592 0.11493 0.46544 0.11848 1.17428 0.81422 0.72820 0.66558 0.82929 0.93239 0.88851 0.04228 0.22299 0.15942 1.17432 0.81424 0.73316 0.62194 0.79156 0.93263 0.91095 0.03250 0.20573 0.15852 1.17439 0.81392 0.75524 0.38831 0.90143 0.86325 0.82139 -0.19908 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Cl Cl O N 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 H -0.055645 -0.051580 -0.275326 -0.329502 -0.457150 -0.375539 0.515667 -0.263797 -0.301068 -0.382379 -0.205264 -0.222026 -0.222425 -0.092760 -0.676158 0.226801 0.205634 0.225512 0.240650 0.253185 0.173133 0.204323 0.292933 0.188075 0.185502 0.281556 0.257770 0.202511 0.228327 0.229038 0.00000 -1.06770215e+00 -2.95976336e-01 6.62546940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7138 -0.7523 1.6840 3.2813 -109.3101 -104.2422 -103.5677 5.1466 -6.2723 -0.4585 -3.6034 1.4644 2.1389 5.1466 -6.2723 -0.4585 -234.3062 -24.5978 54.0911 -54.6243 -15.8163 36.6450 -57.2508 -9.6213 25.3479 -0.1551 -9619.1501 -909.3628 -636.1614 202.5103 -112.0980 -95.4771 287.4641 138.2477 304.3427 -1779.5630 -1745.8135 -256.4170 79.9695 60.2358 -35.1350 0 -1477.3225869 4.884E-9 8.695E-6 -2.6790226,1.0887749,1.5902477,3.82636,-4.6633194,-0.3408913 C01 [X(C11H15Cl2N1O1)] -1.0677022 -0.2959763 0.6625469 @ -0.000005951 0.000005657 -0.000003959 0.000014610 -0.000001320 -0.000000397 0.000002409 -0.000004979 0.000003137 0.000001411 -0.000005621 0.000005781 0.000005545 0.000018230 -0.000019049 -0.000018904 0.000012874 -0.000005523 -0.000016803 -0.000016984 0.000019674 -0.000002864 0.000002915 -0.000003522 0.000028070 -0.000002192 0.000000650 -0.000006786 0.000013773 -0.000010463 0.000004211 0.000007844 -0.000004757 -0.000014862 0.000015537 -0.000012103 0.000027426 -0.000001035 -0.000002267 -0.000028887 -0.000012661 0.000008221 0.000003984 0.000002001 -0.000002052 0.000003407 -0.000002421 0.000001425 0.000005855 -0.000000703 -0.000001176 -0.000000533 -0.000003924 0.000002876 0.000002195 -0.000003944 0.000000612 0.000004175 -0.000011361 0.000005950 -0.000001252 0.000000722 0.000004283 0.000000850 -0.000001936 0.000001993 -0.000003845 0.000000620 -0.000000749 0.000000226 -0.000002592 0.000000190 -0.000001084 -0.000003520 0.000005655 0.000002882 -0.000002666 0.000000816 -0.000004314 -0.000001197 -0.000001414 0.000000204 -0.000000586 0.000002809 0.000000844 0.000000502 0.000001994 -0.000002217 -0.000001032 0.000001362 233.0297999999999 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000052317 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.0297999999999 0 1 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25041.inp" -scrdir="/scratch/" chk=000052317-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 000052317 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 35 35 16 14 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 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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 (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| 0.000111 0.000033 0.044468 0.016210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.806863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.9078723308 196 444 196 65 65 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 30 30 30 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 0 233.0297999999999 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542391 0.000000 7.849332 10.498486 0.000000 4.587490 6.874887 3.722977 0.000000 3.159366 6.185122 4.892328 1.477094 0.000000 5.485687 8.318975 2.406706 1.480112 2.486862 0.000000 2.817244 4.660397 6.176236 2.490801 1.524805 3.825820 0.000000 6.913280 9.106785 1.463873 2.469524 3.818543 1.533221 4.936283 0.000000 1.832686 4.089536 7.442485 3.802074 2.577522 5.046824 1.414563 6.267058 0.000000 4.116116 4.106864 6.395886 2.847521 2.560140 4.273415 1.418617 5.015840 2.411448 0.000000 9.232938 11.465657 1.470148 4.905551 6.199950 3.753735 7.370948 2.441145 8.695551 7.391665 0.000000 2.771592 2.787012 8.657606 4.954696 3.886949 6.297223 2.484069 7.399664 1.408615 2.825273 9.837957 0.000000 4.635711 2.798150 7.756289 4.246632 3.869782 5.680778 2.475933 6.350153 2.803624 1.411433 8.681595 2.460377 0.000000 4.081790 1.822838 8.765323 5.101239 4.362285 6.532776 2.837574 7.404770 2.409190 2.423420 9.802288 1.407754 1.407557 0.000000 10.198462 12.844520 2.418790 6.134562 7.300406 4.815613 8.590223 3.755639 9.858495 8.744506 1.528119 11.072795 10.072693 11.140252 0.000000 5.537201 8.526324 2.671786 2.109963 2.689206 1.105668 4.037997 2.159455 5.196043 4.543494 4.030020 6.459144 5.933747 6.741749 4.921328 0.000000 5.462951 8.891282 2.566750 2.183372 2.852853 1.115424 4.302682 2.163953 5.348386 4.981207 3.977000 6.674912 6.376451 7.085236 4.813188 1.785914 0.000000 2.715884 6.640488 5.197153 2.175994 1.114976 2.870398 2.161912 4.288740 2.733502 3.401304 6.568922 4.116075 4.591498 4.849334 7.553122 3.176876 2.793268 0.000000 3.349980 6.621875 4.917525 2.097581 1.109118 2.632203 2.156055 4.028849 3.013646 3.130038 6.267409 4.303650 4.383195 4.831036 7.250214 2.355539 3.062647 1.771401 0.000000 4.854997 6.816573 4.011325 1.030548 2.082775 2.089911 2.759593 2.697606 3.993532 2.956615 5.057118 5.038632 4.241848 5.108152 6.351992 2.983994 2.525038 2.494185 2.971939 0.000000 7.143290 9.072732 2.124808 2.714468 4.141123 2.192013 5.111954 1.116077 6.421989 5.096065 2.725806 7.484541 6.356636 7.426218 4.108407 3.094795 2.568446 4.508458 4.610896 2.499720 0.000000 7.250684 8.866949 2.132528 2.748117 4.092441 2.181377 4.996324 1.111419 6.389234 4.817777 2.703640 7.406723 6.071353 7.240736 4.101458 2.475874 3.090224 4.794854 4.201589 3.084157 1.802314 0.000000 4.966044 4.983842 5.636186 2.429943 2.717613 3.750801 2.149670 4.220798 3.394179 1.094692 6.509618 3.919660 2.186094 3.426186 7.910609 4.066225 4.606377 3.687996 3.243122 2.548776 4.300416 3.886543 0.000000 9.511845 11.313030 2.122272 5.076703 6.395176 4.075487 7.440003 2.696588 8.812793 7.291433 1.113317 9.875211 8.515051 9.713748 2.189995 4.211993 4.558622 6.932002 6.395649 5.304815 3.097069 2.479952 6.330793 0.000000 9.461597 11.479415 2.122966 5.071820 6.448954 4.101467 7.534355 2.697253 8.857345 7.483125 1.113630 9.950205 8.722334 9.860710 2.189725 4.627800 4.252408 6.765894 6.698186 4.995125 2.503139 3.050802 6.591264 1.799791 0.000000 2.887742 2.927631 9.609019 5.928885 4.759939 7.221763 3.469780 8.392411 2.182802 3.917693 10.830575 1.092441 3.452842 2.185227 12.026846 7.354505 7.510238 4.822022 5.111313 6.006555 8.478235 8.446308 5.012006 10.904020 10.948296 0.000000 5.729005 2.932184 8.145455 4.870965 4.744256 6.263389 3.465931 6.712090 3.897053 2.184690 8.922771 3.448322 1.093441 2.177368 10.366944 6.535254 7.047924 5.538697 5.238299 4.805737 6.663934 6.295156 2.535697 8.650321 8.916403 4.353827 0.000000 11.229962 13.634282 3.391386 7.043586 8.276516 5.795324 9.508843 4.599286 10.811173 9.558794 2.177309 11.985530 10.845439 11.972171 1.105268 5.929599 5.846734 8.569060 8.254848 7.200491 4.828889 4.810565 8.666747 2.535861 2.537045 12.964115 11.057646 0.000000 10.114271 13.107944 2.671517 6.282535 7.373934 4.925094 8.732884 4.047350 9.930683 9.022310 2.175206 11.194342 10.380093 11.368619 1.103613 5.129153 4.670491 7.463572 7.381544 6.428255 4.277906 4.641900 8.267263 3.106391 2.535078 12.102930 10.754616 1.793658 0.000000 10.158422 12.962015 2.668956 6.284590 7.325009 4.901391 8.650186 4.045462 9.889096 8.863513 2.174754 11.126231 10.206340 11.240638 1.103615 4.757282 4.946605 7.611052 7.107461 6.668646 4.647203 4.289766 8.061241 2.536434 3.105993 12.061096 10.535491 1.793620 1.788195 0.000000 C11H15Cl2NO 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 0 233.0297999999999 AuxInfo=1/0/N:15,11,10,13,6,8,12,5,7,14,9,2,1,4,3/CRV:3.3,4.3,7.3,9.3,10.3,11.3/rA:30ClClONCCC3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7;s7;s3;s9;s10;s2s12s13;s11;s6;s6;s5;s5;s4;s8;s8;s10;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9221627 0.1334033 0.1172152 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= 8256 NPrTT= 40261 LenC2= 6725 LenP2D= 21175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 181 181 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1477.04905141842 -1477.08251788554 -0.033466467125 -1477.28298226444 -0.200464378901 -1477.29220737621 -0.009225111769 -1477.32080957325 -0.028602197039 -1477.32241518834 -0.001605615086 -1477.32248088055 -0.000065692208 -1477.32249625927 -0.000015378724 -1477.32259908022 -0.000102820953 -1477.32259886357 0.000000216655 -1477.32259924543 -0.000000381867 -1477.32259940364 -0.000000158207 -1477.32259942719 -0.000000023550 -1477.32259942785 -0.000000000662 -1477.32259942787 -0.000000000018 -1477.32259942787 0.000000000004 -1477.32259943 16 1.471912016092e+03 -5.675270146754e+03 1.630127658903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.16D-15 1.08D-09 XBig12= 2.75D+02 9.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.16D-15 1.08D-09 XBig12= 8.04D+01 2.50D+00. 90 vectors produced by pass 2 Test12= 9.16D-15 1.08D-09 XBig12= 4.41D-01 8.50D-02. 90 vectors produced by pass 3 Test12= 9.16D-15 1.08D-09 XBig12= 4.67D-04 2.37D-03. 57 vectors produced by pass 4 Test12= 9.16D-15 1.08D-09 XBig12= 8.22D-08 2.41D-05. 6 vectors produced by pass 5 Test12= 9.16D-15 1.08D-09 XBig12= 1.37D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 9.16D-15 1.08D-09 XBig12= 2.76D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.088 -12.995 157.979 2.887 0.043 82.908 309.371 -22.848 301.492 7.401 0.747 131.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.200S 2017-05-18T16:42:54.000+02:00 -100.71236 -100.70896 -18.76036 -13.99579 -9.97959 -9.97800 -9.94405 -9.94402 -9.93949 -9.93867 -9.93485 -9.92830 -9.92541 -9.92348 -9.88667 -9.19135 -9.18796 -7.01699 -7.01378 -7.00349 -7.00306 -6.99996 -6.99962 -0.93051 -0.84163 -0.82563 -0.79487 -0.75718 -0.71090 -0.69203 -0.68376 -0.65027 -0.60462 -0.56851 -0.55226 -0.54524 -0.53716 -0.47341 -0.45540 -0.44969 -0.43533 -0.42621 -0.41704 -0.40244 -0.39802 -0.39695 -0.38573 -0.37363 -0.36815 -0.35105 -0.33825 -0.33616 -0.33505 -0.32626 -0.31428 -0.31231 -0.30529 -0.28234 -0.27933 -0.27368 -0.26634 -0.23803 -0.22445 -0.20517 -0.18321 -0.05916 -0.05505 -0.04032 -0.00039 0.04112 0.06720 0.07383 0.09311 0.09482 0.10731 0.11299 0.11988 0.13325 0.13517 0.14099 0.14439 0.15550 0.16176 0.16579 0.17487 0.17777 0.18106 0.18562 0.18992 0.19804 0.20070 0.21203 0.22050 0.22674 0.25042 0.25574 0.26749 0.26860 0.27595 0.27995 0.28380 0.29090 0.29966 0.30943 0.32463 0.33220 0.33609 0.33913 0.34554 0.35242 0.36469 0.36948 0.38104 0.38897 0.39823 0.40586 0.40797 0.41728 0.42396 0.44278 0.45770 0.47010 0.47717 0.48963 0.50892 0.51522 0.54370 0.57856 0.60181 0.61446 0.64147 0.66239 0.67703 0.68932 0.69813 0.70878 0.73662 0.75422 0.77404 0.78449 0.82521 0.85319 0.86054 0.86465 0.87943 0.88625 0.92280 0.93343 0.93965 0.96199 0.97017 0.98355 0.99412 1.01095 1.02336 1.04252 1.04785 1.07556 1.08605 1.09890 1.10482 1.13637 1.16082 1.17814 1.18716 1.20484 1.22801 1.27512 1.30003 1.33452 1.41633 1.54591 1.74736 5.86574 5.87607 5.89627 5.90287 5.90747 5.92711 8.77758 8.85468 22.27422 22.48589 22.49596 22.53336 22.56187 22.58718 22.61066 22.63635 22.65607 22.67914 22.76509 31.49709 41.52966 217.67298 217.76582 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 Cl Cl O N 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 H -0.055656 -0.051586 -0.275342 -0.329570 -0.457241 -0.375445 0.515909 -0.263764 -0.301050 -0.382604 -0.205349 -0.222114 -0.222341 -0.092812 -0.676171 0.226778 0.205628 0.225540 0.240671 0.253195 0.173129 0.204335 0.292986 0.188104 0.185534 0.281589 0.257754 0.202513 0.228331 0.229047 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 Cl Cl O N C C C C C C C C C C C -0.055656 -0.051586 -0.275342 -0.076375 0.008970 0.056961 0.515909 0.113699 -0.301050 -0.089618 0.168289 0.059475 0.035413 -0.092812 -0.016279 0.00000 -1.08846618e+00 -6.09091004e-01 3.32384549e-01 2.11088326e+02 -1.29950838e+01 1.57978554e+02 2.88719066e+00 4.34022607e-02 8.29084615e+01 -6.5262 -0.0019 -0.0018 -0.0007 1.9278 4.2395 19.5091 32.1206 46.5496 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 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 19.4074 32.0674 46.3160 59.7063 93.1425 104.2303 119.7711 128.5672 153.8868 161.6391 165.9615 202.4522 237.7434 238.3455 298.2345 341.0170 362.6697 381.5324 429.6894 442.7871 473.1950 526.3052 547.1183 640.9453 682.5558 709.0392 720.6170 811.5866 815.3753 827.3041 834.0073 842.2801 862.0575 954.2901 986.9549 999.0395 1019.1363 1035.6022 1071.1544 1077.8412 1082.0499 1119.6270 1127.3625 1129.6151 1142.0188 1151.8028 1175.6793 1206.4714 1239.4256 1249.7148 1252.5503 1269.8468 1302.0175 1332.4650 1360.6448 1377.0864 1384.6675 1393.9162 1413.6276 1450.8328 1453.8792 1459.5639 1471.1858 1475.1595 1483.5304 1493.4086 1497.8610 1568.2390 1594.8337 2901.1644 2905.2126 2910.3731 2917.8421 2962.8855 2974.4992 2990.7956 2994.4313 3039.0897 3092.2550 3101.2282 3148.0900 3173.8563 3182.9433 3422.1332 4.9391 5.4653 1.8959 3.6073 2.0237 3.7074 4.0212 2.4869 9.5191 3.7847 4.6649 7.2614 1.8608 1.8629 4.3823 4.3700 9.4197 6.7135 4.2425 3.1852 3.9467 4.5867 4.5610 6.6131 2.8480 6.1125 1.4323 2.0780 1.4308 1.2433 1.2629 2.6373 1.4078 1.6209 1.8719 2.5034 3.7536 2.3454 3.5656 2.2603 3.5446 1.5762 1.5579 2.3373 1.6323 2.5699 1.1555 2.2102 1.3967 1.2912 1.1809 1.1294 1.2842 1.5922 1.7730 3.5619 1.8657 1.3138 1.5160 2.3083 1.2269 1.0409 1.1589 1.0825 1.0562 1.0821 1.0822 8.0686 7.3934 1.0611 1.0687 1.0697 1.0561 1.1064 1.0965 1.0888 1.0359 1.0929 1.0991 1.1009 1.0891 1.0959 1.0938 1.0740 0.0011 0.0033 0.0024 0.0076 0.0103 0.0237 0.0340 0.0242 0.1328 0.0583 0.0757 0.1754 0.0620 0.0624 0.2297 0.2994 0.7300 0.5758 0.4615 0.3679 0.5207 0.7486 0.8044 1.6007 0.7817 1.8105 0.4382 0.8064 0.5605 0.5014 0.5176 1.1024 0.6164 0.8697 1.0743 1.4722 2.2970 1.4820 2.4104 1.5471 2.4452 1.1641 1.1666 1.7572 1.2543 2.0088 0.9410 1.8954 1.2641 1.1881 1.0916 1.0730 1.2827 1.6655 1.9339 3.9797 2.1076 1.5040 1.7849 2.8627 1.5280 1.3065 1.4779 1.3878 1.3696 1.4219 1.4305 11.6916 11.0796 5.2622 5.3147 5.3385 5.2975 5.7227 5.7161 5.7382 5.4724 5.9473 6.1920 6.2385 6.3592 6.5043 6.5287 7.4102 0.1841 0.2203 1.2579 3.6312 2.3703 2.1444 3.5838 2.6400 1.0435 3.4460 1.7729 0.3557 0.9898 0.3479 3.0950 0.9833 8.3346 2.6276 8.4280 10.5125 7.5514 1.0559 5.6342 8.5776 2.9488 43.3675 102.9010 15.2395 9.2075 20.2291 25.5190 4.0475 19.3159 9.8714 8.6452 6.4670 66.7084 6.1701 101.8860 31.5020 56.7033 0.1646 0.6342 36.5330 25.9464 57.9729 4.8867 7.4285 5.3408 2.0427 1.2881 4.0681 20.3899 13.7371 3.8179 10.2423 6.3928 36.7959 0.8902 125.1623 37.3343 11.1005 2.5211 6.7976 3.2749 2.7732 7.0550 36.3021 28.7998 53.4644 21.9272 90.7156 94.6774 69.7964 56.1746 15.0212 25.5861 41.7286 36.2596 38.3660 1.6436 3.5042 0.5207 0.6926 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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