Gaussian 09 GINC-KIMIK2108 CBGUSER 000151798 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.61769999999984 0 1 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22627.inp" -scrdir="/scratch/" chk=000151798.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151798 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 19 19 20 18 11 7 8 11 23 7 10 11 15 20 9 21 22 12 15 13 14 19 24 16 25 17 26 27 18 28 18 29 20 30 31 1.7208 1.235 1.2344 1.4449 1.3928 1.0144 1.5314 1.3952 1.4427 1.3519 1.3521 1.5015 1.0964 1.096 1.3833 1.3783 1.3947 1.3949 1.3906 1.0857 1.395 1.0865 1.3948 1.0868 1.0853 1.3949 1.087 1.3948 1.087 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 7 7 10 15 3 4 4 4 9 9 21 8 8 12 5 5 13 2 2 4 9 9 19 10 10 16 10 10 17 6 6 9 13 13 18 14 14 18 1 1 16 12 12 20 6 6 19 4 4 4 5 5 5 6 7 8 8 8 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 11 23 23 10 11 11 20 5 9 21 22 21 22 22 12 15 15 13 14 14 4 5 5 19 24 24 16 25 25 17 26 26 9 27 27 18 28 28 18 29 29 16 17 17 20 30 30 19 31 31 122.6451 117.6665 119.4569 120.6376 118.731 120.6314 116.3619 116.7674 111.9795 109.7725 107.3319 110.4159 110.4024 106.7598 120.519 120.5742 118.9069 120.0055 119.995 119.9994 121.1098 122.4214 116.4471 119.2339 121.3227 119.4429 120.0007 122.1731 117.7913 120.0 121.7728 118.222 123.5474 114.7083 121.7442 120.0 119.2182 120.7803 120.0054 119.2115 120.7829 120.0036 120.0019 119.9946 117.91 121.0094 121.0806 124.0399 115.1746 120.7855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 23 23 23 8 8 23 23 10 11 7 7 11 11 7 7 10 10 20 20 15 15 4 4 21 21 22 22 8 8 15 15 8 8 12 12 5 5 14 14 5 5 13 13 9 9 24 24 10 10 25 25 10 10 26 26 13 13 28 28 14 14 29 29 12 12 30 30 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 8 8 8 11 11 11 11 7 7 10 10 10 10 11 11 11 11 15 15 20 20 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 9 21 22 9 21 22 2 5 2 5 3 3 13 14 13 14 2 4 2 4 9 27 19 31 12 15 12 15 12 15 19 24 19 24 6 27 6 27 16 25 16 25 17 26 17 26 20 30 20 30 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 6 31 6 31 89.9955 -33.0175 -148.6874 -84.4401 152.5469 36.877 0.0047 -178.3412 174.3445 -4.0013 179.999 -0.0055 149.9964 -29.9853 -29.999 150.0193 151.6852 -29.9926 -28.3193 150.0029 0.0096 -179.8801 -0.0109 -179.9847 -89.9948 89.9356 32.6535 -147.4161 150.4753 -29.5943 179.9387 -0.3114 0.0072 179.7571 -179.9396 -0.0574 -0.0081 179.8741 -179.9859 -2.1809 -0.0042 177.8008 179.9904 -0.8483 0.0087 179.17 -0.0083 179.9467 -179.7629 0.1921 -0.0005 179.5451 -177.9004 1.6452 -0.0085 179.8116 -179.1993 0.6209 -179.9894 0.0007 0.4722 -179.5377 179.9939 0.0038 0.1766 -179.8135 0.0106 179.983 -179.9444 0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9104 LenP2D= 29312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.99D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00332 0.00594 0.01288 0.01300 0.01663 0.01702 0.01962 0.02108 0.02154 0.02155 0.02156 0.02157 0.02160 0.02162 0.02173 0.02222 0.02240 0.02259 0.02271 0.02295 0.02314 0.02347 0.02373 0.04478 0.05068 0.05304 0.06514 0.10169 0.13306 0.14938 0.15812 0.15956 0.15996 0.16000 0.16002 0.16005 0.16006 0.16034 0.19422 0.20282 0.21777 0.22022 0.22117 0.22500 0.23184 0.23434 0.23511 0.23693 0.24714 0.25021 0.25111 0.26538 0.28319 0.32002 0.32615 0.33817 0.34068 0.34185 0.35091 0.35161 0.35203 0.35323 0.35338 0.35368 0.35477 0.35520 0.38553 0.39946 0.42309 0.42782 0.43951 0.45237 0.45463 0.45731 0.46501 0.46760 0.46983 0.47618 0.48004 0.48303 0.50118 0.53612 0.54484 0.82557 0.89787 0.98345 RFO step: Lambda=-3.15564483D-08. 1 2 3 0.00186592 0.00000225 0.00000000 0.00000143 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.43870 2.38294 2.42948 2.79811 2.58433 1.95443 2.68597 2.73893 2.81323 2.58071 2.58105 2.88137 2.08604 2.08669 2.68120 2.67855 2.67490 2.67561 2.66746 2.07039 2.66410 2.06219 2.66476 2.06577 2.07537 2.66234 2.06605 2.66114 2.06612 2.67401 2.06839 2.07104 2.10277 2.12695 2.05337 1.95261 2.24544 2.08460 2.04437 2.03683 1.97820 1.87860 1.87046 1.92149 1.92139 1.89092 2.11901 2.10958 2.05459 2.11133 2.06845 2.10266 2.19195 2.09433 1.99682 2.07759 2.08979 2.11580 2.08874 2.10257 2.09182 2.09428 2.09360 2.09530 2.16546 2.01615 2.10157 2.08030 2.10036 2.10250 2.07461 2.10346 2.10509 2.07816 2.07928 2.12573 2.07428 2.11291 2.09598 2.15001 2.02139 2.11178 1.55681 -0.57237 -2.60303 -1.57013 2.58388 0.55321 0.00301 3.13044 3.13056 -0.02520 3.07965 -0.02607 2.36232 -0.73787 -0.81144 2.37155 3.13424 0.00595 0.03088 -3.09741 -0.00341 3.13522 -0.00583 3.14011 -1.38353 1.76029 0.72154 -2.41782 2.80507 -0.33429 3.13371 -0.00581 -0.01004 3.13362 -3.13240 0.01230 0.01134 -3.12715 -3.10761 0.04557 -0.00822 -3.13823 3.10016 -0.04464 -0.00025 3.13814 0.00175 3.13873 3.14124 -0.00496 0.01065 -3.13734 3.14073 -0.00726 0.00608 3.13928 -3.13231 0.00090 -3.14142 -0.00483 0.00658 -3.14002 3.13301 -0.00357 -0.00018 -3.13677 0.00663 -3.13953 -3.13040 0.00663 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00138 -0.00149 -0.00047 -0.00057 0.00000 0.00001 0.00001 0.00000 0.00171 0.00188 0.00178 0.00195 0.00163 0.00179 0.00017 0.00004 0.00001 -0.00012 -0.00017 -0.00018 -0.00001 -0.00002 0.00005 0.00009 -0.00003 0.00001 -0.00003 -0.00010 0.00005 -0.00001 0.00000 -0.00005 0.00013 0.00008 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00009 0.00004 0.00011 -0.00011 0.00000 0.00001 0.00006 0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00007 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00040 0.00039 0.00042 0.00018 0.00018 0.00021 -0.00006 -0.00006 0.00014 0.00014 0.00033 0.00026 -0.00015 -0.00018 -0.00009 -0.00012 -0.00010 -0.00010 -0.00018 -0.00018 0.00001 0.00006 0.00001 0.00000 0.00108 0.00112 0.00104 0.00108 0.00105 0.00109 0.00004 -0.00001 0.00001 -0.00005 -0.00006 -0.00011 -0.00002 -0.00007 0.00002 -0.00003 0.00006 0.00001 -0.00005 0.00005 -0.00008 0.00001 0.00002 0.00002 0.00007 0.00008 0.00001 -0.00003 0.00005 0.00002 0.00004 0.00004 -0.00006 -0.00005 0.00000 -0.00005 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00021 -0.00007 0.00007 -0.00008 -0.00005 0.00000 -0.00012 -0.00005 0.00031 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00016 -0.00014 -0.00002 0.00008 -0.00004 -0.00007 -0.00001 0.00014 0.00011 -0.00002 0.00008 -0.00002 -0.00009 -0.00006 0.00003 -0.00003 0.00000 -0.00014 0.00020 -0.00005 0.00015 -0.00005 -0.00010 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 0.00005 0.00005 -0.00009 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00113 0.00110 0.00114 0.00046 0.00043 0.00048 -0.00014 -0.00003 0.00050 0.00061 0.00040 0.00119 0.00054 0.00059 -0.00017 -0.00012 -0.00149 -0.00159 -0.00064 -0.00075 0.00002 0.00007 0.00002 -0.00001 0.00279 0.00299 0.00283 0.00303 0.00268 0.00288 0.00021 0.00004 0.00002 -0.00016 -0.00023 -0.00028 -0.00004 -0.00009 0.00007 0.00007 0.00003 0.00002 -0.00008 -0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00020 0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00003 3.43850 2.38287 2.42955 2.79803 2.58428 1.95443 2.68585 2.73888 2.81354 2.58074 2.58101 2.88136 2.08606 2.08669 2.68124 2.67852 2.67490 2.67563 2.66741 2.07040 2.66408 2.06219 2.66470 2.06577 2.07536 2.66234 2.06605 2.66118 2.06613 2.67402 2.06839 2.07103 2.10293 2.12682 2.05336 1.95269 2.24540 2.08453 2.04436 2.03697 1.97831 1.87858 1.87054 1.92146 1.92131 1.89086 2.11904 2.10955 2.05459 2.11119 2.06864 2.10260 2.19210 2.09428 1.99672 2.07758 2.08978 2.11583 2.08879 2.10256 2.09178 2.09427 2.09358 2.09533 2.16546 2.01615 2.10157 2.08033 2.10036 2.10248 2.07469 2.10342 2.10504 2.07821 2.07933 2.12564 2.07430 2.11291 2.09596 2.15002 2.02141 2.11175 1.55794 -0.57127 -2.60188 -1.56967 2.58431 0.55369 0.00287 3.13041 3.13106 -0.02460 3.08005 -0.02488 2.36287 -0.73728 -0.81161 2.37144 3.13276 0.00436 0.03024 -3.09816 -0.00339 3.13528 -0.00581 3.14010 -1.38074 1.76328 0.72437 -2.41479 2.80775 -0.33141 3.13393 -0.00578 -0.01002 3.13346 -3.13263 0.01201 0.01130 -3.12723 -3.10753 0.04564 -0.00820 -3.13821 3.10008 -0.04469 -0.00027 3.13814 0.00177 3.13870 3.14144 -0.00481 0.01065 -3.13735 3.14074 -0.00726 0.00607 3.13928 -3.13234 0.00087 -3.14144 -0.00487 0.00656 -3.14005 3.13304 -0.00353 -0.00017 -3.13674 0.00659 -3.13954 -3.13039 0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.009164 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.717763e-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 R31 R32 1 2 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 19 19 20 18 11 7 8 11 23 7 10 11 15 20 9 21 22 12 15 13 14 19 24 16 25 17 26 27 18 28 18 29 20 30 31 1.8197 1.261 1.2856 1.4807 1.3676 1.0342 1.4214 1.4494 1.4887 1.3657 1.3658 1.5248 1.1039 1.1042 1.4188 1.4174 1.4155 1.4159 1.4116 1.0956 1.4098 1.0913 1.4101 1.0932 1.0982 1.4089 1.0933 1.4082 1.0933 1.415 1.0945 1.0959 -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 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 8 8 11 7 7 10 15 3 4 4 4 9 9 21 8 8 12 5 5 13 2 2 4 9 9 19 10 10 16 10 10 17 6 6 9 13 13 18 14 14 18 1 1 16 12 12 20 6 6 19 4 4 4 5 5 5 6 7 8 8 8 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 11 23 23 10 11 11 20 5 9 21 22 21 22 22 12 15 15 13 14 14 4 5 5 19 24 24 16 25 25 17 26 26 9 27 27 18 28 28 18 29 29 16 17 17 20 30 30 19 31 31 120.4797 121.8655 117.6497 111.8765 128.6541 119.4388 117.1337 116.7017 113.3425 107.6357 107.1697 110.093 110.0878 108.3417 121.4104 120.8699 117.7195 120.9703 118.5133 120.4734 125.5893 119.9965 114.4093 119.0372 119.7361 121.2266 119.676 120.4681 119.8525 119.9932 119.9544 120.0521 124.0714 115.5171 120.4113 119.1926 120.342 120.4643 118.8663 120.5193 120.6126 119.07 119.1341 121.7954 118.8477 121.0607 120.0911 123.1866 115.8168 120.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 23 23 23 8 8 23 23 10 11 7 7 11 11 7 7 10 10 20 20 15 15 4 4 21 21 22 22 8 8 15 15 8 8 12 12 5 5 14 14 5 5 13 13 9 9 24 24 10 10 25 25 10 10 26 26 13 13 28 28 14 14 29 29 12 12 30 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 8 8 8 8 8 8 11 11 11 11 7 7 10 10 10 10 11 11 11 11 15 15 20 20 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 9 21 22 9 21 22 2 5 2 5 3 3 13 14 13 14 2 4 2 4 9 27 19 31 12 15 12 15 12 15 19 24 19 24 6 27 6 27 16 25 16 25 17 26 17 26 20 30 20 30 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 6 31 6 89.1986 -32.7942 -149.1426 -89.962 148.0452 31.6969 0.1726 179.3608 179.3678 -1.444 176.4509 -1.4934 135.351 -42.2769 -46.4922 135.8798 179.5788 0.3411 1.7694 -177.4684 -0.1952 179.6346 -0.3342 179.9149 -79.2705 100.8571 41.3413 -138.5311 160.7187 -19.1537 179.5486 -0.3331 -0.5752 179.5432 -179.4734 0.7047 0.6496 -179.1723 -178.0527 2.6112 -0.4711 -179.8073 177.6259 -2.5579 -0.0142 179.802 0.1 179.836 179.9799 -0.2842 0.6101 -179.7563 179.9504 -0.416 0.3482 179.8674 -179.4679 0.0513 -179.9901 -0.2769 0.3768 -179.9101 179.5083 -0.2047 -0.0105 -179.7235 0.38 -179.8816 -179.3586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.61769999999984 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613639 0.000000 8.013270 3.946640 0.000000 8.005226 2.289630 2.537169 0.000000 5.905786 2.348865 2.360416 2.410661 0.000000 10.531516 5.677720 6.523496 4.486063 6.353088 0.000000 6.814593 3.664128 1.234419 2.879768 1.531362 6.881864 0.000000 9.073412 2.814828 3.793467 1.444934 3.770145 3.768459 4.300448 0.000000 9.233204 3.468741 4.863583 2.442613 4.521525 2.405628 5.215099 1.501497 0.000000 4.510619 2.872767 3.623837 3.644707 1.395167 7.122815 2.543445 4.900081 5.427713 0.000000 6.756088 1.234958 2.785606 1.392791 1.442748 5.401629 2.559428 2.489761 3.304787 2.465600 0.000000 8.798655 3.389319 5.781646 3.278543 4.888960 2.795380 5.897564 2.505491 1.383289 5.499950 3.647444 0.000000 4.000041 2.892917 4.734182 4.077078 2.416204 6.796488 3.769033 5.091235 5.276842 1.394747 2.898116 5.019512 0.000000 3.999864 4.087904 4.152940 4.822251 2.416229 8.454925 2.948177 6.142838 6.777024 1.394924 3.687045 6.891263 2.415918 0.000000 10.083200 4.723511 5.335181 3.275103 5.358285 1.351923 5.801834 2.501939 1.378338 6.297072 4.342505 2.378360 6.178580 7.609814 0.000000 2.703252 4.116236 5.984086 5.471045 3.690814 7.899462 4.915919 6.446307 6.534397 2.415976 4.270205 6.114023 1.394973 2.789697 7.413049 0.000000 2.703157 5.028341 5.535562 6.046693 3.690722 9.364493 4.318738 7.305268 7.796142 2.415996 4.840325 7.724893 2.789699 1.394828 8.642120 2.415920 0.000000 1.720802 5.039993 6.318579 6.316867 4.184984 9.118845 5.137057 7.434962 7.691981 2.789817 5.074439 7.390634 2.416112 2.415978 8.556279 1.394913 1.394828 0.000000 9.291057 4.618439 6.916124 4.498477 5.968661 2.417652 6.979653 3.776870 2.392898 6.427063 4.862536 1.390558 5.747744 7.816574 2.728683 6.675105 8.521631 8.021781 0.000000 10.136095 5.590199 7.187761 4.940929 6.579408 1.352063 7.369863 4.215820 2.714724 7.144151 5.574336 2.378452 6.570481 8.514373 2.297624 7.533847 9.277989 8.843923 1.385533 0.000000 9.101251 2.530528 4.325622 2.088518 4.048564 4.505422 4.750996 1.096443 2.145984 5.078638 2.645949 2.665267 5.218706 6.292030 3.346901 6.517262 7.404564 7.501447 4.026133 4.726297 0.000000 10.003869 3.778711 3.846366 2.057334 4.432270 3.984123 4.627230 1.096005 2.145485 5.687908 3.306188 3.360538 6.036679 6.841504 2.650288 7.415227 8.083830 8.333045 4.504262 4.696640 1.759677 0.000000 8.278082 3.186865 1.973335 1.014359 2.567980 4.576437 2.524502 2.116096 2.939960 3.864209 2.087659 3.961194 4.460262 4.913557 3.378439 5.836777 6.189972 6.578703 5.038575 5.240815 2.957441 2.329480 0.000000 8.287759 2.775951 5.852363 3.377820 4.672579 3.881032 5.852935 2.734811 2.157259 5.158183 3.382061 1.085714 4.617071 6.519949 3.374486 5.650678 7.288431 6.916141 2.143987 3.365643 2.500313 3.716116 4.239150 0.000000 4.833735 2.501381 4.874988 3.655896 2.686814 5.858294 4.116058 4.449057 4.411360 2.177051 2.648276 4.017398 1.086478 3.414408 5.324814 2.130656 3.875192 3.385058 4.677761 5.539280 4.594858 5.461099 4.148704 3.651562 0.000000 4.838600 4.585520 3.806784 5.018740 2.679818 8.933181 2.658099 6.391580 7.199793 2.173313 4.027900 7.485787 3.412323 1.086754 7.987122 3.876015 2.135469 3.388452 8.496796 9.130173 6.560347 6.948506 4.983610 7.153743 4.334172 0.000000 10.605151 5.225304 5.034287 3.378380 5.527739 2.057209 5.681502 2.738164 2.156778 6.604038 4.638151 3.377468 6.690471 7.833036 1.085278 7.978449 8.958130 9.022159 3.812908 3.258372 3.703941 2.482061 3.206882 4.296640 5.949100 8.076447 0.000000 2.866212 4.600740 6.865732 6.050298 4.560359 7.925857 5.858693 6.861876 6.742351 3.395716 4.915197 6.122200 2.146621 3.876635 7.601368 1.087030 3.406219 2.163182 6.490664 7.389480 6.903555 7.886045 6.480237 5.646066 2.432352 4.963030 8.277340 0.000000 2.866116 6.002077 6.158395 6.959988 4.560184 10.393105 4.948907 8.256022 8.817265 3.395710 5.780925 8.790600 3.876634 2.146405 9.645633 3.406242 1.087013 2.163118 9.603920 10.343429 8.347355 8.982298 7.042219 8.347789 4.962184 2.439281 9.908263 4.313395 0.000000 9.203244 5.033192 7.739846 5.322518 6.539391 3.390852 7.687119 4.661466 3.383988 6.809952 5.469426 2.159088 5.947182 8.175192 3.812322 6.694751 8.734044 8.079491 1.083953 2.155295 4.746671 5.461927 5.935496 2.482733 4.861890 8.946053 4.896071 6.346130 9.820771 0.000000 10.692439 6.576881 8.176797 5.991081 7.524676 2.062344 8.320624 5.299532 3.798953 7.997429 6.583727 3.374413 7.325925 9.350110 3.261478 8.175853 10.029906 9.503200 2.153065 1.084974 5.797811 5.749547 6.245940 4.279803 6.287264 10.010668 4.112784 7.923663 11.094669 2.500436 0.000000 0.5191221 0.1453290 0.1214524 -14.04537 -14.00564 -10.05296 -9.97380 -9.97376 -9.95500 -9.94122 -9.94003 -9.93052 -9.92986 -9.92973 -9.92957 -9.92940 -9.92591 -9.92184 -9.19961 -7.02492 -7.01159 -7.01083 -1.11324 -1.00502 -0.90272 -0.88713 -0.87351 -0.84298 -0.78685 -0.76069 -0.72501 -0.71277 -0.69612 -0.67151 -0.64010 -0.59564 -0.58986 -0.58195 -0.56446 -0.55402 -0.52620 -0.49891 -0.48823 -0.46395 -0.46024 -0.45522 -0.44664 -0.43879 -0.42970 -0.42069 -0.40876 -0.40495 -0.39519 -0.38787 -0.38297 -0.37593 -0.36971 -0.36752 -0.36190 -0.35851 -0.34494 -0.33560 -0.32999 -0.28258 -0.27898 -0.27252 -0.26535 -0.25613 -0.25078 -0.23937 -0.22365 -0.21643 -0.20830 -0.14590 -0.07078 -0.06599 -0.05920 -0.05484 -0.01597 0.01285 0.01796 0.06359 0.07386 0.08412 0.08954 0.09107 0.10199 0.10424 0.12322 0.13356 0.13401 0.14275 0.14795 0.14996 0.15302 0.16138 0.16603 0.17459 0.19335 0.19442 0.20619 0.21223 0.22048 0.23057 0.23930 0.25032 0.26136 0.26624 0.27212 0.28373 0.28955 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97435 1.00993 1.08873 0.92236 1.79168 1.79508 1.80218 0.22763 0.22739 0.22755 0.78928 0.83212 0.91414 0.69578 0.76734 0.95709 1.13246 0.85921 0.97026 0.85282 1.29792 1.05804 1.04815 0.42301 0.32064 0.27037 1.13266 0.85891 0.99007 0.91600 1.10032 1.11698 1.10873 0.25917 0.32814 0.38351 1.15913 0.83116 0.82786 0.68077 0.94532 1.13914 1.03918 0.08736 0.36871 0.25562 1.15943 0.83065 0.83994 0.79056 0.99654 0.96654 1.04399 0.19094 0.19035 0.31767 1.15978 0.83031 0.89469 0.72668 0.95495 0.93645 1.03379 0.27181 -0.11306 0.28619 1.16072 0.82933 0.98242 0.87519 1.00965 0.79361 0.81720 0.12143 0.10199 0.22083 1.17420 0.81420 0.72798 0.72761 0.81184 0.93175 0.94410 0.07224 0.17168 0.20799 1.17432 0.81394 0.76078 0.31917 0.83919 0.92016 0.87188 0.05948 -0.22516 -0.03715 1.17427 0.81409 0.76720 0.25693 0.87899 0.90018 0.84708 -0.16631 -0.18080 0.19019 1.17441 0.81434 0.79081 0.14344 0.85078 0.82812 0.84113 0.11216 0.10088 0.09659 1.17437 0.81400 0.76013 0.51888 0.82795 0.92771 0.87761 0.19905 0.00407 0.22142 1.17433 0.81402 0.75660 0.51653 0.95941 0.90984 0.77001 0.16281 0.03685 0.21829 1.17432 0.81406 0.75392 0.53379 0.90783 0.96077 0.77279 0.05155 0.19248 0.22401 1.17435 0.81404 0.76342 0.51971 0.82417 0.92872 0.86626 0.19742 0.22398 0.19441 1.17434 0.81406 0.75304 0.51418 0.90301 0.95586 0.77601 -0.09147 0.16641 0.22582 1.17435 0.81407 0.75334 0.50917 0.95380 0.90518 0.77508 0.15310 -0.08415 0.22547 1.17436 0.81398 0.75451 0.61641 0.86969 0.89805 0.83544 -0.01722 -0.00464 0.24732 1.17435 0.81410 0.75763 0.48901 0.82711 0.94915 0.86490 0.10535 0.14557 0.06820 1.17439 0.81417 0.77000 0.48223 0.83688 0.90478 0.86367 0.19758 0.11466 0.18574 0.51036 0.22459 0.51645 0.24512 0.49087 0.17908 0.51635 0.19943 0.51463 0.22078 0.51428 0.21316 0.52268 0.22203 0.51480 0.22659 0.51486 0.22564 0.51794 0.23963 0.52163 0.22780 0.0639 0.4077 -0.4833 0.6355 -129.3740 -116.6338 -130.1822 3.6646 -8.6229 -0.4518 -3.9774 8.7629 -4.7855 3.6646 -8.6229 -0.4518 19.3989 -2.2178 -5.5620 72.8532 -62.4384 -40.9688 31.3224 -22.7652 -11.4712 -6.0872 -8986.4105 -2200.0177 -511.4014 464.8371 -190.9725 350.7082 17.3145 -15.5000 -17.7456 -1644.8849 -1615.6570 -442.4070 -26.0089 34.0845 79.7030 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 0 279.61769999999984 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.664807 0.000000 7.971788 4.179251 0.000000 8.268264 2.338283 2.618340 0.000000 6.066001 2.383980 2.305492 2.401902 0.000000 11.936479 5.844504 6.332443 4.670425 6.616877 0.000000 6.691558 3.727020 1.285627 2.944769 1.421355 6.970263 0.000000 9.372403 2.863481 3.975995 1.480697 3.794670 3.839743 4.423666 0.000000 9.969954 3.528597 4.781071 2.511267 4.598113 2.458249 5.225400 1.524755 0.000000 4.617449 2.836826 3.557919 3.733194 1.449380 7.776569 2.378267 5.005814 5.738604 0.000000 6.952877 1.260995 2.929097 1.367568 1.488695 5.559949 2.622937 2.473248 3.320085 2.537300 0.000000 9.550429 3.378335 5.560495 3.290771 4.859052 2.845233 5.726316 2.567665 1.418831 5.727098 3.582669 0.000000 4.104030 2.873164 4.689985 4.385251 2.493150 7.842074 3.580583 5.442997 5.899397 1.415494 3.074462 5.540368 0.000000 4.102077 4.055583 4.039750 4.768368 2.462648 9.051165 2.812047 6.094045 6.987099 1.415874 3.702266 7.085830 2.457865 0.000000 11.183713 4.885933 5.277402 3.465523 5.608507 1.365653 5.962161 2.559648 1.417429 6.851927 4.496132 2.427567 7.086149 8.061289 0.000000 2.790586 4.099408 5.915476 5.770401 3.776647 9.165208 4.714216 6.799996 7.249119 2.442759 4.437980 6.781228 1.409782 2.831537 8.457245 0.000000 2.790959 5.006540 5.413887 6.070323 3.759370 10.221338 4.160066 7.336168 8.162774 2.447311 4.898628 8.097551 2.838647 1.410131 9.292431 2.461419 0.000000 1.819684 5.002012 6.195688 6.468043 4.246366 10.251269 4.924819 7.617947 8.254605 2.797781 5.172104 7.945434 2.431019 2.426698 9.445299 1.408852 1.408214 0.000000 10.425901 4.659697 6.586696 4.552482 6.005361 2.446133 6.784027 3.851024 2.439217 6.814748 4.858527 1.411561 6.478656 8.208292 2.763384 7.644915 9.160548 8.893899 0.000000 11.570336 5.721898 6.887353 5.079929 6.759441 1.365831 7.307047 4.306863 2.782956 7.734280 5.678391 2.433560 7.551633 9.091824 2.330636 8.780942 10.138809 9.980991 1.415024 0.000000 9.129740 2.530558 4.664662 2.097955 4.029786 4.552737 4.902048 1.103883 2.167928 5.030923 2.589471 2.764739 5.358031 6.093219 3.371739 6.623248 7.237083 7.444671 4.129796 4.820170 0.000000 10.207452 3.836950 4.136527 2.092156 4.453633 4.022342 4.829670 1.104230 2.168122 5.754604 3.299800 3.449688 6.359850 6.705074 2.663755 7.719480 8.010576 8.432933 4.593457 4.777262 1.790263 0.000000 8.564168 3.230045 1.783984 1.034241 2.501797 4.905089 2.494427 2.208857 3.106630 3.947192 2.062192 4.044372 4.803308 4.815754 3.714737 6.177497 6.189250 6.744677 5.172898 5.491127 3.003540 2.417173 0.000000 8.705144 2.634796 5.624955 3.296664 4.485346 3.940805 5.565476 2.779038 2.180709 5.140719 3.186260 1.095605 4.810741 6.501136 3.426277 5.971848 7.407108 7.160542 2.190058 3.438605 2.621374 3.808456 4.201416 0.000000 4.960811 2.464327 4.845912 4.092029 2.731881 7.019307 3.923454 4.960662 5.182032 2.181962 2.854254 4.644769 1.091262 3.447985 6.372812 2.170234 3.929906 3.421539 5.489775 6.612545 4.887377 5.967463 4.637560 3.902533 0.000000 4.965093 4.529946 3.655156 4.781598 2.674035 9.234159 2.577985 6.147765 7.179425 2.178379 3.951514 7.483810 3.446202 1.093157 8.161740 3.924655 2.174255 3.421377 8.659396 9.431745 6.220041 6.593200 4.650345 6.999193 4.349124 0.000000 11.690714 5.419541 5.127831 3.617748 5.858419 2.088855 6.006409 2.779358 2.188886 7.207044 4.846826 3.433358 7.632713 8.302770 1.098239 9.032416 9.607800 9.909794 3.860984 3.305896 3.690766 2.444063 3.631176 4.350225 7.032765 8.258606 0.000000 2.920140 4.616180 6.824126 6.462802 4.666175 9.449366 5.665239 7.360239 7.644005 3.437227 5.135843 6.985032 2.177162 3.924804 8.860982 1.093306 3.448792 2.177627 7.710641 8.913037 7.133047 8.346789 6.952264 6.126243 2.505285 5.017933 9.536211 0.000000 2.923727 5.988817 6.043013 6.928623 4.639906 11.199164 4.837528 8.216572 9.124751 3.441882 5.826254 9.129559 3.931957 2.179395 10.230391 3.449942 1.093342 2.178658 10.218353 11.171009 8.114849 8.814770 6.968605 8.450556 5.023211 2.512804 10.480387 4.348218 0.000000 10.360426 5.050572 7.357870 5.358371 6.525938 3.423461 7.406549 4.750347 3.441815 7.144187 5.438155 2.187423 6.594878 8.557952 3.857192 7.625403 9.379036 8.949477 1.094544 2.180226 4.880872 5.574883 6.034512 2.544278 5.539243 9.122937 4.954248 7.534910 10.460464 0.000000 12.337751 6.721106 7.827731 6.142798 7.726950 2.090541 8.241468 5.401601 3.878336 8.652121 6.704679 3.436913 8.386124 10.022031 3.305950 9.561413 11.026672 10.801080 2.191036 1.095947 5.902411 5.840939 6.512049 4.362939 7.410616 10.395656 4.172912 9.614430 12.070554 2.528210 0.000000 0.6930340 0.1205719 0.1083261 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8954 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.81307479792 -1329.00170512227 0.811369675651 -1329.61901080266 -0.617305680388 -1327.77622137036 1.842789432295 -1330.06663875910 -2.290417388737 -1330.05776888106 0.008869878041 -1330.18281622546 -0.125047344400 -1330.20761840681 -0.024802181348 -1330.21172822764 -0.004109820837 -1330.21268128764 -0.000953059997 -1330.21281168367 -0.000130396030 -1330.21282643564 -0.000014751974 -1330.21288282889 -0.000056393244 -1330.21287944169 0.000003387194 -1330.21288329501 -0.000003853320 -1330.21288331551 -0.000000020493 -1330.21288349819 -0.000000182685 -1330.21288352823 -0.000000030043 -1330.21288353007 -0.000000001839 -1330.21288353011 -0.000000000035 -1330.21288353016 -0.000000000055 -1330.21288353 21 1.326147161767e+03 -6.190393597475e+03 2.000252459547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206507. IVT= 180532 IEndB= 180532 NGot= 2818572288 MDV= 2465528862 LenX= 2465528862 LenY= 2465475521 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51594585e-02 1.60389619e-01 -1.90140751e-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 31 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.034084138 0.028786258 0.001456128 -0.006593368 0.024204336 -0.036492635 0.019562368 -0.018286497 0.000315469 -0.026977732 0.004655826 0.007163649 0.041076666 -0.033596681 0.007255859 0.007064079 -0.000795917 0.009627790 -0.048612446 0.026759991 0.003526959 0.006536912 -0.004890535 -0.009490969 -0.010951461 -0.017521383 -0.015403557 -0.002968086 -0.009639524 0.000814639 0.028444849 -0.013127340 0.020955126 -0.009112263 0.016299546 -0.016216904 0.005854343 0.017112488 0.003138453 -0.013420635 -0.009882941 0.001386522 0.015085700 -0.004712293 0.019840245 0.005751646 0.007724975 -0.001160758 -0.007514367 -0.006985940 0.002540391 0.019891815 -0.016892979 -0.001125292 -0.005592361 0.010273093 -0.007868487 0.013852720 0.009748715 0.015481796 -0.003342345 0.001320884 -0.003814789 0.004149677 -0.004946289 0.001176971 0.000174598 -0.005740131 0.001153141 -0.004870199 -0.002517699 -0.005044306 0.004329944 -0.001412027 -0.002195012 0.002844170 -0.004776748 -0.000324167 0.000995389 -0.009039220 0.001881726 -0.000419152 0.005019572 -0.000214813 -0.005118737 -0.000302560 0.000360648 0.000012458 0.006696305 -0.001831118 0.003949955 0.006464714 0.003107296 0.048612446 0.013863592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1330.24222809607 -1330.24225739237 -0.000029296294 -1330.24225737909 0.000000013276 -1330.24225761176 -0.000000232667 -1330.24225770185 -0.000000090096 -1330.24225771144 -0.000000009590 -1330.24225771326 -0.000000001818 -1330.24225771332 -0.000000000055 -1330.24225771338 -0.000000000065 -1330.24225771336 0.000000000025 -1330.24225771 10 1.324947829162e+03 -6.125408293559e+03 1.968448511256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206507. IVT= 180532 IEndB= 180532 NGot= 2818572288 MDV= 2465528862 LenX= 2465528862 LenY= 2465475521 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715627 -18.825748 -18.771387 -14.151257 -14.110804 -14.054327 -14.009265 -10.064710 -9.985426 -9.980864 -9.965360 -9.947623 -9.946526 -9.940816 -9.939502 -9.939383 -9.939289 -9.938540 -9.932660 -9.928174 -9.194628 -7.020430 -7.006706 -7.006219 -1.081183 -0.997577 -0.909132 -0.880692 -0.872624 -0.825727 -0.777378 -0.754624 -0.719501 -0.713367 -0.698276 -0.683067 -0.643212 -0.591341 -0.584844 -0.582984 -0.561557 -0.556677 -0.522354 -0.495140 -0.480169 -0.465232 -0.458485 -0.451612 -0.440757 -0.438174 -0.427165 -0.421044 -0.409032 -0.403156 -0.398741 -0.382337 -0.374227 -0.371422 -0.366328 -0.363789 -0.359150 -0.357321 -0.345421 -0.335741 -0.316968 -0.281760 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97464 1.01034 1.08940 0.92770 1.78672 1.79865 1.80209 0.22848 0.22755 0.22785 0.72024 0.87212 0.90956 0.65080 0.87622 0.97029 1.13252 0.85917 0.97310 0.86299 1.27305 1.05491 1.05458 0.42988 0.30801 0.31293 1.13269 0.85895 0.98580 0.93094 1.06599 1.05183 1.19100 0.26710 0.34662 0.42925 1.15918 0.83108 0.82837 0.71284 0.95810 1.07434 1.07490 0.12553 0.29804 0.30624 1.15946 0.83065 0.84278 0.79077 0.98478 1.01661 0.99652 0.23269 0.25482 0.22801 1.15981 0.83030 0.89509 0.74207 1.04313 0.95199 0.91336 0.26106 -0.07259 0.27430 1.16062 0.82940 0.97334 0.85536 1.02606 0.78837 0.83570 0.13066 0.12620 0.19230 1.17427 0.81420 0.72702 0.73775 0.81056 0.93996 0.90443 0.07687 0.19937 0.17231 1.17440 0.81403 0.75850 0.37113 0.86579 0.90818 0.81035 -0.04741 -0.22326 0.09752 1.17435 0.81411 0.76300 0.31430 0.82214 0.91373 0.84627 -0.14149 -0.20362 0.19168 1.17450 0.81436 0.79605 0.13528 0.83625 0.83687 0.81491 0.10219 0.08520 0.09495 1.17443 0.81404 0.75960 0.54306 0.88565 0.91693 0.79905 0.17795 0.02016 0.20877 1.17439 0.81405 0.75834 0.53428 0.94993 0.90611 0.75589 0.12527 0.06734 0.22015 1.17439 0.81406 0.75679 0.54227 0.90214 0.94923 0.76191 0.03780 0.18515 0.22785 1.17442 0.81409 0.76370 0.53810 0.85124 0.93833 0.79370 0.18209 0.21223 0.20813 1.17437 0.81409 0.75387 0.52885 0.89473 0.94967 0.77475 -0.08413 0.15542 0.23125 1.17437 0.81411 0.75364 0.52670 0.94405 0.90115 0.77399 0.12659 -0.04052 0.22391 1.17452 0.81399 0.75282 0.65038 0.80106 0.90989 0.81888 -0.03324 -0.01238 0.24239 1.17441 0.81414 0.75722 0.51108 0.86341 0.94587 0.80178 0.01474 0.15735 0.14916 1.17445 0.81420 0.77017 0.49948 0.88606 0.88226 0.80747 0.18338 0.10187 0.20554 0.50705 0.23102 0.51233 0.25528 0.46630 0.17966 0.51088 0.20882 0.51039 0.21743 0.51083 0.22617 0.51639 0.23834 0.51045 0.22900 0.51038 0.22765 0.51332 0.25256 0.51585 0.23858 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 Cl O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.040518 -0.261123 -0.260170 -0.368613 -0.337084 0.001475 0.081980 -0.556739 0.470761 0.505519 0.309431 -0.299631 -0.305740 -0.351590 -0.476026 -0.192879 -0.197998 -0.118314 -0.189167 -0.324876 0.261925 0.232389 0.354035 0.280300 0.272181 0.263002 0.245265 0.260552 0.261974 0.234112 0.245567 0.00000 -5.84488719e-02 1.20101343e-01 -5.75077475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1486 0.3053 -1.4617 1.5006 -138.2690 -111.8229 -132.2155 7.3056 -6.4182 6.7201 -10.8332 15.6129 -4.7797 7.3056 -6.4182 6.7201 37.0541 -19.9093 -7.6078 71.7030 -45.1626 -28.1057 43.8701 -11.3578 -14.8724 5.3933 -11476.5339 -1520.0245 -522.9531 667.7641 -309.1817 308.4457 162.7262 -138.6462 152.4738 -1777.8492 -1925.0788 -385.1587 90.2331 -13.8665 85.4669 0 -1330.2422577 3.707E-9 2.077E-5 -8.0542134,11.6078201,-3.5536068,5.4315599,-4.7717396,4.9962014 C01 [X(C13H11Cl1N4O2)] -0.0584489 0.1201013 -0.5750775 @ 0.000014786 -0.000014018 0.000005067 -0.000001322 -0.000026325 0.000021548 -0.000047459 0.000024480 0.000007299 -0.000021587 0.000023977 -0.000002198 -0.000070783 0.000057335 0.000038424 -0.000003604 0.000002142 -0.000002906 0.000059507 -0.000045124 -0.000018009 0.000011301 -0.000003071 0.000026396 -0.000017388 0.000001084 -0.000010177 0.000025580 -0.000064085 0.000008294 0.000050498 0.000008115 -0.000060247 0.000008360 0.000030306 0.000016947 -0.000016171 0.000009747 0.000003637 -0.000030635 0.000016952 -0.000005160 0.000013939 0.000003694 -0.000006247 0.000010675 -0.000004733 0.000001406 0.000030299 -0.000014304 0.000000929 -0.000019538 0.000012843 -0.000001757 -0.000004290 -0.000015969 0.000000168 -0.000003656 0.000003678 -0.000000665 0.000007199 -0.000000856 -0.000008354 0.000000735 0.000006852 0.000003489 0.000013823 -0.000000633 -0.000025289 -0.000001808 -0.000002644 0.000002838 0.000000529 -0.000006287 0.000001205 0.000006485 -0.000004814 -0.000002954 -0.000004032 0.000003422 -0.000000634 -0.000004652 -0.000004508 0.000003306 -0.000000836 -0.000002917 -0.000002116 -0.000000998 0.000002470 0.000005126 -0.000004957 0.000003191 0.000000636 279.61769999999984 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000151798 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.61769999999984 0 1 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23962.inp" -scrdir="/scratch/" chk=000151798-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151798 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 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000153 0.000048 0.070441 0.022635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.356115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.7696388893 230 536 230 75 75 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 31 31 31 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 0 279.61769999999984 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.664808 0.000000 7.971788 4.179251 0.000000 8.268264 2.338282 2.618340 0.000000 6.066001 2.383980 2.305492 2.401902 0.000000 11.936480 5.844504 6.332444 4.670426 6.616878 0.000000 6.691558 3.727020 1.285627 2.944770 1.421355 6.970263 0.000000 9.372403 2.863480 3.975995 1.480696 3.794671 3.839744 4.423667 0.000000 9.969954 3.528596 4.781072 2.511267 4.598114 2.458250 5.225400 1.524755 0.000000 4.617450 2.836825 3.557919 3.733193 1.449380 7.776570 2.378267 5.005814 5.738604 0.000000 6.952877 1.260995 2.929098 1.367569 1.488696 5.559950 2.622937 2.473248 3.320085 2.537300 0.000000 9.550429 3.378334 5.560495 3.290770 4.859053 2.845234 5.726316 2.567665 1.418831 5.727098 3.582669 0.000000 4.104030 2.873164 4.689985 4.385251 2.493150 7.842074 3.580584 5.442998 5.899397 1.415495 3.074462 5.540368 0.000000 4.102077 4.055584 4.039750 4.768368 2.462648 9.051166 2.812047 6.094046 6.987100 1.415875 3.702266 7.085831 2.457866 0.000000 11.183713 4.885932 5.277402 3.465522 5.608507 1.365653 5.962161 2.559648 1.417429 6.851927 4.496132 2.427567 7.086148 8.061289 0.000000 2.790586 4.099408 5.915475 5.770401 3.776647 9.165208 4.714216 6.799996 7.249119 2.442759 4.437979 6.781227 1.409781 2.831537 8.457244 0.000000 2.790959 5.006540 5.413887 6.070324 3.759370 10.221339 4.160067 7.336169 8.162775 2.447311 4.898628 8.097551 2.838648 1.410131 9.292431 2.461419 0.000000 1.819684 5.002012 6.195688 6.468043 4.246366 10.251270 4.924820 7.617946 8.254605 2.797781 5.172103 7.945433 2.431019 2.426699 9.445299 1.408852 1.408215 0.000000 10.425902 4.659697 6.586697 4.552482 6.005362 2.446133 6.784027 3.851024 2.439218 6.814748 4.858528 1.411562 6.478656 8.208292 2.763385 7.644915 9.160549 8.893899 0.000000 11.570336 5.721898 6.887354 5.079929 6.759442 1.365831 7.307047 4.306863 2.782956 7.734280 5.678392 2.433560 7.551633 9.091825 2.330636 8.780942 10.138810 9.980991 1.415024 0.000000 9.129740 2.530558 4.664662 2.097955 4.029786 4.552738 4.902049 1.103883 2.167928 5.030922 2.589471 2.764739 5.358031 6.093220 3.371739 6.623248 7.237083 7.444671 4.129797 4.820170 0.000000 10.207452 3.836949 4.136526 2.092156 4.453633 4.022342 4.829670 1.104230 2.168122 5.754604 3.299799 3.449688 6.359850 6.705073 2.663754 7.719479 8.010576 8.432933 4.593457 4.777262 1.790263 0.000000 8.564168 3.230045 1.783984 1.034241 2.501797 4.905089 2.494427 2.208857 3.106631 3.947192 2.062193 4.044372 4.803308 4.815754 3.714737 6.177497 6.189250 6.744677 5.172899 5.491128 3.003540 2.417172 0.000000 8.705144 2.634796 5.624955 3.296664 4.485346 3.940806 5.565477 2.779039 2.180709 5.140719 3.186260 1.095604 4.810741 6.501137 3.426277 5.971847 7.407109 7.160541 2.190058 3.438605 2.621374 3.808456 4.201417 0.000000 4.960812 2.464328 4.845913 4.092029 2.731882 7.019307 3.923454 4.960662 5.182032 2.181963 2.854254 4.644769 1.091262 3.447986 6.372812 2.170234 3.929907 3.421539 5.489775 6.612545 4.887377 5.967463 4.637561 3.902533 0.000000 4.965093 4.529946 3.655156 4.781599 2.674034 9.234160 2.577985 6.147765 7.179426 2.178379 3.951514 7.483811 3.446203 1.093157 8.161740 3.924655 2.174255 3.421377 8.659396 9.431745 6.220041 6.593200 4.650345 6.999193 4.349124 0.000000 11.690715 5.419541 5.127831 3.617748 5.858420 2.088855 6.006410 2.779357 2.188886 7.207044 4.846827 3.433358 7.632713 8.302771 1.098239 9.032415 9.607800 9.909794 3.860984 3.305896 3.690766 2.444063 3.631177 4.350225 7.032765 8.258606 0.000000 2.920139 4.616180 6.824126 6.462802 4.666175 9.449366 5.665239 7.360239 7.644005 3.437227 5.135843 6.985032 2.177162 3.924804 8.860982 1.093307 3.448792 2.177626 7.710642 8.913037 7.133047 8.346789 6.952264 6.126243 2.505285 5.017933 9.536211 0.000000 2.923727 5.988818 6.043013 6.928623 4.639906 11.199164 4.837528 8.216572 9.124752 3.441882 5.826254 9.129560 3.931958 2.179395 10.230391 3.449941 1.093341 2.178658 10.218353 11.171009 8.114849 8.814770 6.968605 8.450556 5.023211 2.512805 10.480387 4.348217 0.000000 10.360426 5.050571 7.357870 5.358371 6.525938 3.423461 7.406549 4.750347 3.441815 7.144187 5.438155 2.187422 6.594878 8.557952 3.857192 7.625403 9.379036 8.949476 1.094543 2.180226 4.880872 5.574883 6.034512 2.544278 5.539242 9.122937 4.954248 7.534910 10.460463 0.000000 12.337751 6.721106 7.827731 6.142798 7.726951 2.090541 8.241468 5.401600 3.878335 8.652121 6.704680 3.436913 8.386124 10.022031 3.305950 9.561413 11.026673 10.801079 2.191036 1.095946 5.902410 5.840939 6.512049 4.362939 7.410616 10.395656 4.172911 9.614431 12.070554 2.528210 0.000000 C13H11ClN4O2 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 0 279.61769999999984 AuxInfo=1/0/N:19,12,16,17,13,14,20,15,8,9,18,10,11,1,6,4,7,5,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1/rA:31ClO1O1NNN2N2CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s5;s4;s8;s5;s2s4s5;s9;s10;s10;s6s9;s13;s14;s1s16s17;s12;s6s19;s8;s8;s4;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6930340 0.1205719 0.1083261 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= 10731 NPrTT= 55067 LenC2= 8954 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1329.86650334367 -1328.86857811879 0.997925224871 -1329.34488651304 -0.476308394245 -1328.02655806193 1.318328451108 -1330.11555478845 -2.088996726515 -1330.04552888887 0.070025899576 -1330.18887022192 -0.143341333051 -1330.23982742737 -0.050957205453 -1330.24136222060 -0.001534793226 -1330.24217588292 -0.000813662317 -1330.24225942819 -0.000083545269 -1330.24226695297 -0.000007524780 -1330.24227049067 -0.000003537700 -1330.24227097576 -0.000000485089 -1330.24227047971 0.000000496045 -1330.24227123692 -0.000000757204 -1330.24227132815 -0.000000091240 -1330.24227148367 -0.000000155515 -1330.24227149909 -0.000000015418 -1330.24227149982 -0.000000000729 -1330.24227149995 -0.000000000133 -1330.24227149993 0.000000000022 -1330.24227150 22 1.324947896066e+03 -6.125408446826e+03 1.968448640371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207803. IVT= 181828 IEndB= 181828 NGot= 2818572288 MDV= 2465527566 LenX= 2465527566 LenY= 2465474225 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035423. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 5.56D+02 1.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 2.48D+02 2.35D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.38D+00 1.41D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.12D-03 3.53D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 3.34D-07 5.55D-05. 20 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 4.76D-11 9.54D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 8.26D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.182 24.868 194.351 -18.115 0.715 100.340 462.808 96.386 465.558 -64.219 -31.490 189.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.200S Sat Sep 2 15:01:44 2017 -100.71562 -18.82575 -18.77137 -14.15124 -14.11079 -14.05432 -14.00927 -10.06470 -9.98543 -9.98086 -9.96536 -9.94762 -9.94654 -9.94082 -9.93951 -9.93937 -9.93929 -9.93855 -9.93266 -9.92818 -9.19463 -7.02043 -7.00671 -7.00622 -1.08118 -0.99757 -0.90913 -0.88069 -0.87263 -0.82573 -0.77738 -0.75462 -0.71950 -0.71337 -0.69827 -0.68306 -0.64321 -0.59134 -0.58485 -0.58299 -0.56156 -0.55668 -0.52236 -0.49514 -0.48017 -0.46523 -0.45849 -0.45161 -0.44075 -0.43817 -0.42716 -0.42104 -0.40903 -0.40316 -0.39874 -0.38233 -0.37422 -0.37142 -0.36633 -0.36379 -0.35915 -0.35732 -0.34542 -0.33574 -0.31697 -0.28176 -0.28054 -0.26954 -0.26664 -0.25586 -0.25249 -0.24683 -0.23161 -0.22546 -0.20970 -0.14412 -0.07495 -0.06912 -0.06628 -0.06180 -0.02608 -0.02456 0.04311 0.05504 0.06453 0.07674 0.07864 0.08798 0.09662 0.10612 0.11972 0.12411 0.12857 0.13151 0.13551 0.14030 0.14270 0.15125 0.15758 0.17216 0.18464 0.19217 0.19457 0.19672 0.20880 0.22971 0.23531 0.24124 0.24793 0.25590 0.26764 0.27765 0.28125 0.28586 0.29498 0.30400 0.31259 0.31636 0.32113 0.32667 0.33033 0.33283 0.33777 0.34090 0.34739 0.35070 0.35974 0.36831 0.37202 0.37630 0.37793 0.38561 0.39051 0.39729 0.39840 0.40403 0.41062 0.42282 0.42953 0.43344 0.44456 0.45225 0.46291 0.46758 0.47598 0.50050 0.50791 0.52369 0.53962 0.55266 0.57627 0.58335 0.59037 0.60252 0.60639 0.61398 0.61741 0.62310 0.62664 0.63788 0.65868 0.67103 0.67766 0.68135 0.68865 0.72202 0.72981 0.75307 0.76417 0.76898 0.78933 0.79320 0.83025 0.84794 0.86905 0.88749 0.89991 0.91040 0.91452 0.93272 0.94225 0.95094 0.95252 0.97148 0.97607 0.98156 1.01350 1.02793 1.07097 1.09926 1.10808 1.14515 1.15857 1.19407 1.19692 1.21449 1.26635 1.30084 1.31762 1.35031 1.40912 1.43855 1.45784 1.49451 1.58481 1.68926 5.86277 5.89406 5.89743 8.79117 22.24464 22.31994 22.36322 22.48235 22.48954 22.54455 22.56636 22.58226 22.59471 22.63596 22.66237 22.70874 22.74323 31.29404 31.45447 31.47958 31.50481 41.44037 41.53231 217.69259 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 Cl O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.040511 -0.261185 -0.260165 -0.368557 -0.336989 0.001471 0.081978 -0.556793 0.470805 0.505443 0.309453 -0.299520 -0.305728 -0.351567 -0.476003 -0.192887 -0.197963 -0.118341 -0.189244 -0.324892 0.261925 0.232378 0.354057 0.280203 0.272129 0.263013 0.245266 0.260555 0.261960 0.234144 0.245565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N N C C C C C C C C C C C C C -0.040511 -0.261185 -0.260165 -0.014500 -0.336989 0.001471 0.081978 -0.062490 0.470805 0.505443 0.309453 -0.019317 -0.033599 -0.088554 -0.230736 0.067668 0.063997 -0.118341 0.044900 -0.079328 0.00000 -8.26224306e-02 -2.40483470e-01 5.32730263e-01 2.73181819e+02 2.48682098e+01 1.94350967e+02 -1.81151811e+01 7.14542618e-01 1.00340422e+02 -7.1060 -1.0288 -0.0019 -0.0017 -0.0016 4.6787 11.8890 29.7591 31.9802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8088 29.7051 31.9307 49.0756 62.5824 71.9417 121.3033 155.5075 168.5565 201.4914 224.2548 249.3889 266.4183 309.1720 326.4864 354.2134 363.8453 389.3955 409.6502 411.5367 423.6134 465.8626 501.1206 522.7632 596.3484 608.5846 625.7767 634.5740 700.9466 711.2939 713.4484 725.5954 775.3723 785.7122 796.7669 811.3139 816.8990 838.8473 901.3956 919.1775 927.4699 945.2073 953.4162 954.2363 982.1820 998.1385 1001.4847 1010.2199 1026.7417 1046.9966 1075.8927 1116.3946 1118.3295 1169.8149 1186.7306 1193.9631 1228.8984 1252.2344 1257.0760 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0.5235 0.4004 0.2858 0.3653 0.3273 0.7510 0.8795 0.7358 0.5685 1.5086 1.4603 1.6305 1.4400 1.5471 1.6503 2.1283 0.6118 1.2633 0.6260 0.5995 0.5021 0.6192 0.8902 2.3398 1.7813 0.7412 0.8288 0.7359 0.7904 1.4341 1.0313 1.5249 2.0742 2.0451 3.2530 1.7606 0.9740 1.1774 2.3383 0.9279 1.3002 1.7796 3.7790 1.3046 1.2683 5.4353 7.1885 1.2958 1.4161 10.0598 3.8051 2.4163 1.5764 2.1534 3.0438 2.1295 7.9021 8.5328 11.7885 9.5638 14.2222 5.6938 6.1884 6.2130 6.2931 6.3675 6.4256 6.5036 6.4586 6.5513 6.6078 7.0082 0.5978 1.0935 1.7530 0.3338 0.0244 5.2904 2.3876 1.0887 1.7821 0.9372 1.7248 1.5277 9.7284 9.2945 9.5949 2.9505 22.9075 1.1924 3.8642 5.1938 1.9071 22.3062 8.3755 35.8098 14.3322 13.6423 6.2021 4.4927 4.9819 8.1485 2.7352 43.7153 13.3606 29.9613 87.4971 12.9988 68.3964 20.7688 152.8267 97.9382 4.5923 43.5319 3.1995 3.4358 15.0196 16.3052 14.7408 16.5196 0.5396 11.5097 50.3877 20.3992 6.4892 61.4321 2.5755 4.5090 11.9198 21.6594 9.4826 3.1742 4.7673 204.1411 4.9201 4.7355 19.0874 11.1674 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