Gaussian 09 GINC-KIMIK2028 CBGUSER 000260670 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9924.inp" -scrdir="/scratch/" chk=000260670.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260670 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 13 19 26 7 8 11 9 14 10 12 10 15 13 21 16 22 16 17 23 18 24 18 25 20 27 28 29 1.7223 1.7225 1.2018 1.2113 1.4188 1.4252 1.027 1.4791 1.4306 1.378 1.4303 1.3832 1.4988 1.3797 1.5128 1.3777 1.422 1.0972 1.4062 1.0939 1.4125 1.4115 1.0899 1.4128 1.092 1.3904 1.0917 1.5001 1.0994 1.1048 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 6 6 13 8 8 16 5 5 11 7 7 17 9 9 18 1 1 12 14 14 18 2 2 15 4 4 5 19 19 19 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 26 26 8 11 11 9 14 14 10 12 12 10 15 15 8 9 9 13 21 21 16 22 22 11 16 16 17 23 23 18 24 24 12 13 13 18 25 25 15 17 17 5 20 20 27 28 29 28 29 29 126.1643 116.5634 117.2723 108.3478 130.2735 121.3787 108.3364 130.8567 120.807 109.6618 120.722 129.6162 109.2682 121.4088 129.323 128.2201 127.3941 104.3859 118.6613 121.0902 120.2485 117.9832 121.3281 120.6887 121.4563 119.4251 119.1186 118.3983 121.4407 120.1609 116.8231 121.8761 121.3008 117.2377 120.6261 122.1363 119.8232 119.6889 120.4879 118.1599 119.1005 122.7396 122.4217 124.407 113.1713 112.7743 109.7849 112.7718 106.6304 107.8881 106.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 19 19 26 26 13 13 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 9 9 6 6 12 12 6 6 10 10 7 7 15 15 7 7 10 10 6 6 21 21 8 8 22 22 5 5 11 11 7 7 23 23 9 9 24 24 14 14 25 25 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 11 16 11 16 4 20 4 20 9 14 9 14 10 12 10 12 13 21 13 21 10 15 10 15 17 23 17 23 3 9 3 9 16 22 16 22 3 8 3 8 18 24 18 24 5 16 5 16 1 13 1 13 1 12 1 12 18 25 18 25 2 17 2 17 2 15 2 15 27 28 29 27 28 29 -0.005 179.9946 179.9971 -0.0033 0.0084 -179.9942 -179.9937 0.0037 -0.0001 179.9995 -179.9998 -0.0002 -0.0001 -179.9996 179.9996 0.0002 179.9997 -0.0002 0.0 -179.9998 0.0002 -180.0 -179.9994 0.0004 -180.0 0.0 -0.0005 179.9995 179.9998 0.0002 -0.0008 179.9996 -0.0003 180.0 -179.9996 0.0006 -179.9999 -0.0003 0.0003 180.0 0.0001 -179.9997 179.9998 0.0001 179.9995 0.0 -0.0006 179.9998 -179.9993 0.0003 0.0005 -180.0 -0.0002 -179.9997 179.9994 -0.0001 0.0001 180.0 -179.9998 0.0 179.9998 -0.0005 -0.0005 179.9993 -179.9999 0.0004 0.0002 -179.9995 118.753 0.0094 -118.7313 -61.2443 -179.988 61.2713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 54401 LenC2= 8970 LenP2D= 28794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00689 0.00765 0.01004 0.01232 0.01358 0.01400 0.01444 0.01447 0.01595 0.01673 0.01724 0.01753 0.01815 0.01931 0.01966 0.02016 0.02075 0.02082 0.02125 0.02138 0.02178 0.02190 0.02200 0.02221 0.07176 0.07489 0.13770 0.15164 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16040 0.18477 0.22463 0.22891 0.23225 0.23859 0.24348 0.24554 0.24792 0.25000 0.25000 0.25000 0.25002 0.25013 0.25458 0.27665 0.30775 0.31749 0.31960 0.33163 0.33197 0.33752 0.33796 0.33928 0.34244 0.34379 0.34598 0.34666 0.34864 0.36302 0.38276 0.38795 0.40558 0.41235 0.41849 0.42571 0.43218 0.43344 0.44047 0.46014 0.47233 0.47616 0.48759 0.49816 0.61352 0.87119 1.00566 RFO step: Lambda=-2.03255270D-07. 1 2 0.00028216 0.00000006 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.46849 3.44176 2.38350 2.38679 2.66397 2.65716 1.93910 2.80942 2.69596 2.64576 2.69670 2.65565 2.83283 2.65142 2.85307 2.64913 2.70362 2.06245 2.65348 2.06640 2.70138 2.68349 2.06886 2.67135 2.06683 2.66680 2.06697 2.88278 2.08938 2.07685 2.08939 2.24520 2.00289 2.03510 1.88941 2.27797 2.11581 1.89124 2.29741 2.09454 1.91143 2.11463 2.25712 1.90449 2.13217 2.24653 2.23095 2.22402 1.82821 2.07182 2.14931 2.06206 2.04884 2.11451 2.11983 2.14355 2.06988 2.06975 2.07317 2.12322 2.08680 2.03795 2.11588 2.12935 2.06646 2.07121 2.14552 2.09141 2.10142 2.09035 2.07520 2.07085 2.13714 2.15550 2.14855 1.97914 1.94151 1.89650 1.94147 1.89925 1.88507 1.89924 0.00001 -3.14158 -3.14159 0.00001 0.00010 3.14152 -3.14148 -0.00006 -0.00001 3.14158 -3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.14159 0.00001 0.00001 -3.14157 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14152 -0.00003 0.00010 3.14158 0.00000 -3.14158 3.14157 -0.00001 3.14151 0.00003 -0.00009 -3.14158 0.00000 3.14158 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 2.09055 0.00012 -2.09028 -1.05087 -3.14130 1.05149 0.00017 0.00005 -0.00020 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00007 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0.00004 0.00000 -0.00008 0.00005 -0.00002 0.00006 0.00001 -0.00014 0.00013 0.00002 -0.00010 0.00008 0.00003 -0.00014 0.00011 -0.00001 -0.00005 0.00007 0.00000 -0.00009 0.00010 -0.00002 0.00006 -0.00004 -0.00003 0.00004 -0.00002 -0.00011 0.00008 0.00003 0.00026 -0.00019 -0.00007 -0.00002 -0.00007 0.00009 0.00004 0.00000 -0.00004 -0.00006 -0.00012 0.00018 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00002 0.00012 -0.00002 0.00016 -0.00003 -0.00020 -0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00037 0.00039 -0.00043 0.00033 0.00000 0.00006 -0.00006 0.00000 -0.00012 -0.00008 -0.00007 -0.00003 0.00008 0.00006 0.00001 -0.00001 0.00012 0.00007 0.00007 0.00002 -0.00007 -0.00005 -0.00001 0.00001 -0.00033 0.00018 -0.00037 0.00014 0.00002 -0.00001 0.00007 0.00004 0.00033 -0.00018 0.00038 -0.00013 -0.00002 0.00001 -0.00008 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00039 0.00036 0.00032 -0.00037 -0.00039 -0.00044 3.46913 3.44196 2.38329 2.38683 2.66386 2.65709 1.93914 2.80957 2.69589 2.64573 2.69661 2.65564 2.83303 2.65156 2.85324 2.64924 2.70373 2.06247 2.65350 2.06638 2.70111 2.68356 2.06886 2.67133 2.06685 2.66684 2.06697 2.88270 2.08944 2.07683 2.08944 2.24520 2.00275 2.03523 1.88943 2.27788 2.11588 1.89127 2.29727 2.09465 1.91142 2.11458 2.25719 1.90449 2.13207 2.24663 2.23093 2.22408 1.82818 2.07179 2.14935 2.06204 2.04873 2.11459 2.11986 2.14382 2.06969 2.06968 2.07314 2.12315 2.08689 2.03799 2.11588 2.12931 2.06640 2.07109 2.14570 2.09138 2.10150 2.09031 2.07519 2.07085 2.13714 2.15544 2.14860 1.97915 1.94163 1.89648 1.94163 1.89922 1.88487 1.89920 -0.00001 3.14158 -3.14155 0.00003 -0.00027 -3.14127 3.14128 0.00028 -0.00001 -3.14155 3.14154 0.00000 -0.00010 3.14152 3.14154 -0.00003 -3.14152 0.00006 0.00002 -3.14158 0.00011 -3.14152 -3.14153 0.00003 3.14152 -0.00005 -0.00001 -3.14159 3.14134 0.00016 -0.00028 -3.14146 0.00002 -3.14159 -3.14155 0.00003 -3.14134 -0.00016 0.00028 3.14147 -0.00002 3.14159 3.14153 -0.00004 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00002 -3.14158 -0.00001 3.14158 3.14158 -0.00001 -0.00001 -3.14159 3.14157 -0.00002 -3.14158 0.00000 -0.00001 3.14157 -3.14159 0.00002 -0.00001 -3.14159 2.09094 0.00048 -2.08995 -1.05124 3.14149 1.05105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000029 0.000951 0.000282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 17 17 19 20 20 20 16 18 10 19 13 19 26 7 8 11 9 14 10 12 10 15 13 21 16 22 16 17 23 18 24 18 25 20 27 28 29 1.8354 1.8213 1.2613 1.263 1.4097 1.4061 1.0261 1.4867 1.4266 1.4001 1.427 1.4053 1.4991 1.4031 1.5098 1.4019 1.4307 1.0914 1.4042 1.0935 1.4295 1.42 1.0948 1.4136 1.0937 1.4112 1.0938 1.5255 1.1057 1.099 1.1057 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 19 7 7 8 6 6 9 6 6 10 7 7 10 3 3 8 6 6 13 8 8 16 5 5 11 7 7 17 9 9 18 1 1 12 14 14 18 2 2 15 4 4 5 19 19 19 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 26 26 8 11 11 9 14 14 10 12 12 10 15 15 8 9 9 13 21 21 16 22 22 11 16 16 17 23 23 18 24 24 12 13 13 18 25 25 15 17 17 5 20 20 27 28 29 28 29 29 128.6403 114.7571 116.6026 108.255 130.5182 121.2268 108.36 131.6317 120.0083 109.517 121.1596 129.3235 109.119 122.1641 128.7168 127.8242 127.4268 104.749 118.7064 123.1464 118.1472 117.3902 121.1526 121.4572 122.8165 118.5955 118.588 118.7837 121.6513 119.565 116.7659 121.2312 122.003 118.3995 118.6714 122.9291 119.8291 120.4024 119.7684 118.9003 118.6508 122.4488 123.5009 123.1028 113.3962 111.2403 108.6615 111.238 108.8189 108.0066 108.8183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 19 19 26 26 13 13 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 9 9 6 6 12 12 6 6 10 10 7 7 15 15 7 7 10 10 6 6 21 21 8 8 22 22 5 5 11 11 7 7 23 23 9 9 24 24 14 14 25 25 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 11 16 11 16 4 20 4 20 9 14 9 14 10 12 10 12 13 21 13 21 10 15 10 15 17 23 17 23 3 9 3 9 16 22 16 22 3 8 3 8 18 24 18 24 5 16 5 16 1 13 1 13 1 12 1 12 18 25 18 25 2 17 2 17 2 15 2 15 27 28 29 27 28 0.0007 180.001 -179.9999 0.0004 0.006 -180.004 180.0066 -0.0033 -0.0004 -180.0006 180.0002 0.0 0.0013 180.0003 180.0008 -0.0002 -180.0001 0.0005 0.0005 -179.9989 -0.0007 -179.9999 -180.0005 0.0003 180.0001 -0.0001 -0.0001 -180.0004 180.0044 -0.0017 0.0055 -180.0006 -0.0003 -179.9994 -180.0015 -0.0007 -180.0046 0.0015 -0.0054 180.0006 -0.0001 179.9995 180.0008 0.0004 179.9999 -0.0004 -0.0007 -180.001 180.0009 0.0004 0.0001 -180.0004 -0.0008 179.9997 179.9994 -0.0001 -0.0002 -180.0002 180.0001 0.0 -180.0001 -0.0002 0.0004 180.0002 -179.9998 0.0003 0.0003 -179.9996 119.7797 0.0067 -119.7641 -60.2105 180.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.249751 0.000000 5.702874 5.726284 0.000000 5.266567 8.982238 7.588909 0.000000 2.997051 9.518366 6.619890 2.312900 0.000000 4.492543 5.937947 3.559323 4.095620 3.718134 0.000000 5.945208 4.483361 3.561207 4.946287 5.063019 1.479131 0.000000 3.954391 6.328165 2.433042 5.201298 4.223046 1.430557 2.359339 0.000000 6.326740 3.957216 2.437428 6.278890 6.068777 2.358970 1.430310 2.379416 0.000000 5.281060 5.306440 1.201813 6.470875 5.703597 2.394960 2.400481 1.498821 1.512776 0.000000 4.039031 7.040738 4.816620 2.772439 2.478050 1.377961 2.592628 2.449102 3.708779 3.705671 0.000000 2.675915 7.695315 3.124404 5.302530 3.748745 2.442732 3.670662 1.379749 3.738833 2.605274 2.852944 0.000000 2.727657 8.323082 5.211109 2.914441 1.418761 2.408448 3.839818 2.805015 4.717396 4.285270 1.422031 2.466892 0.000000 7.064584 4.004602 4.819633 4.978793 5.686890 2.603427 1.383197 3.716515 2.446525 3.715153 3.274745 4.977684 4.676121 0.000000 7.688617 2.694447 3.117634 7.390108 7.389474 3.672405 2.449011 3.734414 1.377690 2.613029 4.972209 5.069124 6.064803 2.856707 0.000000 1.722300 8.579636 4.502458 4.314799 2.444812 2.770402 4.227962 2.387830 4.702111 3.835896 2.443806 1.406173 1.412499 5.346500 6.077725 0.000000 8.326629 2.688863 5.196978 6.329759 7.094399 3.834665 2.400571 4.706772 2.787074 4.280907 4.663315 6.054212 6.045992 1.411518 2.460492 6.604835 0.000000 8.571931 1.722524 4.499185 7.374362 7.803769 4.218054 2.760878 4.691582 2.377096 3.841046 5.325739 6.069968 6.600559 2.424411 1.412794 6.885823 1.390423 0.000000 4.402997 9.769397 7.650345 1.211256 1.425222 4.378195 5.494595 5.217305 6.704381 6.623658 3.002520 4.998488 2.535857 5.786684 7.929751 3.793840 7.182912 8.102941 0.000000 5.014505 11.253875 9.013142 2.402256 2.442129 5.849328 6.994159 6.589372 8.189660 8.034785 4.481409 6.190736 3.809311 7.260389 9.426822 4.865416 8.646527 9.595915 1.500084 0.000000 4.917069 7.083154 5.717609 2.041961 2.727773 2.159634 2.906846 3.449997 4.241533 4.552736 1.097186 3.950129 2.190417 3.105181 5.353999 3.441931 4.509032 5.423718 2.686470 4.173284 0.000000 2.815394 8.206368 2.995634 6.343538 4.622279 3.444244 4.518933 2.160999 4.293748 2.912567 3.946850 1.093926 3.455683 5.876404 5.519264 2.178109 6.837955 6.670651 5.948416 7.040778 5.044036 0.000000 7.127538 4.862805 5.720860 4.214099 5.312622 2.925414 2.161912 4.256042 3.444378 4.561047 3.119381 5.366511 4.532529 1.089908 3.946596 5.456966 2.173979 3.412094 5.161194 6.580380 2.592718 6.361383 0.000000 8.193740 2.853767 2.991405 8.391263 8.219798 4.520287 3.450048 4.289759 2.163209 2.923110 5.871113 5.521742 6.849652 3.948657 1.092012 6.677479 3.447509 2.188956 8.862786 10.350875 6.349412 5.776418 5.038520 0.000000 9.232474 2.838704 6.282847 6.692530 7.751406 4.754937 3.391217 5.737278 3.878658 5.371471 5.408738 7.061826 6.823942 2.170406 3.445063 7.512605 1.091709 2.159948 7.661027 9.073433 5.063849 7.884732 2.499841 4.342520 0.000000 2.487137 10.392825 7.046091 3.197465 1.027047 4.498189 5.912396 4.750161 6.800456 6.248849 3.377740 3.994525 2.090678 6.637436 8.153625 2.590798 8.036298 8.671405 2.104172 2.529424 3.742509 4.686689 6.316011 8.918090 8.732183 0.000000 4.948374 11.782299 9.281430 3.132625 2.765649 6.274236 7.477941 6.895997 8.612866 8.358327 4.946844 6.377764 4.130546 7.822754 9.876756 5.024118 9.212320 10.112470 2.176151 1.099368 4.752904 7.150768 7.191363 10.766667 9.675640 2.598791 0.000000 6.098252 11.535832 9.792368 2.558819 3.383849 6.465579 7.463788 7.359450 8.747929 8.754365 5.089282 7.101308 4.657738 7.534765 9.912783 5.828531 8.872970 9.933169 2.143107 1.104838 4.562571 8.005290 6.731660 10.888691 9.174108 3.611324 1.767631 0.000000 4.948631 11.782126 9.281434 3.132496 2.765814 6.274188 7.477838 6.896006 8.612785 8.358308 4.946808 6.377852 4.130625 7.822599 9.876647 5.024254 9.212145 10.112317 2.176127 1.099377 4.752807 7.150886 7.191187 10.766573 9.675436 2.599141 1.777559 1.767626 0.000000 0.5382643 0.1406796 0.1116087 -10.03366 -9.99816 -9.98797 -9.97973 -9.97254 -9.93544 -9.93462 -9.93276 -9.93105 -9.93040 -9.92747 -9.92576 -9.92241 -9.92224 -9.92046 -9.21578 -9.19478 -7.04084 -7.02753 -7.02739 -7.02006 -7.00674 -7.00601 -1.00796 -0.99536 -0.89450 -0.84577 -0.84170 -0.81848 -0.77963 -0.73783 -0.71526 -0.71112 -0.69166 -0.65657 -0.63221 -0.59042 -0.57823 -0.55388 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97451 1.00942 1.08730 0.92778 1.79062 1.79575 1.80265 0.22767 0.22735 0.22751 0.77583 0.84014 0.92050 0.67074 0.78557 0.96250 0.74381 1.22405 0.97440 1.00976 1.08837 0.92355 1.78382 1.80297 1.80221 0.22821 0.22685 0.22760 0.68985 0.93143 0.91410 0.53627 0.93189 0.96063 1.13244 0.85920 0.97573 0.83783 1.30845 1.13920 0.95845 0.35384 0.21345 0.33117 1.13242 0.85926 0.97121 0.83881 1.21277 1.19871 1.00866 0.30532 0.31669 0.36859 1.15916 0.83111 0.82198 0.76266 0.97192 0.98053 1.15952 0.15962 0.14241 0.49004 1.17431 0.81362 0.75288 0.46033 0.93342 0.92357 0.76493 -0.15606 -0.25154 0.21936 1.17431 0.81370 0.75400 0.43748 0.90931 0.93967 0.77595 -0.12728 -0.16291 0.21594 1.17427 0.81369 0.74829 0.46464 0.91627 0.92022 0.80243 -0.02083 -0.27527 0.23520 1.17432 0.81367 0.75154 0.46606 0.93454 0.90740 0.78158 -0.13605 -0.15076 0.23210 1.17452 0.81361 0.79149 0.29314 0.92709 0.89364 0.69665 0.38370 0.15784 0.16304 1.17426 0.81390 0.74369 0.60228 0.90338 0.97659 0.77553 0.08116 0.21922 0.22618 1.17432 0.81392 0.74985 0.56776 0.91121 0.96937 0.75450 0.12104 0.19539 0.19859 1.17436 0.81395 0.76447 0.26483 0.85389 0.91526 0.80976 -0.12678 -0.37279 0.18442 1.17433 0.81400 0.75075 0.55209 0.92848 0.94691 0.76145 0.12003 0.10263 0.22886 1.17432 0.81391 0.74993 0.57823 0.95419 0.92596 0.75569 0.12021 0.13224 0.19942 1.17427 0.81388 0.73361 0.73125 0.84830 0.88573 0.88543 0.13742 0.05109 0.27528 1.17437 0.81404 0.75396 0.51250 0.91646 0.94208 0.76426 -0.01807 0.12897 0.22213 1.17437 0.81395 0.75401 0.60813 0.80412 0.95717 0.83635 -0.06017 0.01538 0.25534 1.17453 0.81412 0.79757 0.21811 0.93042 0.83264 0.73305 0.01965 0.08904 0.14643 1.17414 0.81429 0.72452 0.72405 0.87503 0.95175 0.93370 0.14841 0.26438 0.20803 0.49983 0.17458 0.50896 0.19684 0.51620 0.22028 0.50950 0.19250 0.51257 0.22766 0.48826 0.19478 0.50594 0.24496 0.50269 0.22928 0.50593 0.24496 -5.2699 1.8964 0.0008 5.6007 -109.6967 -135.9211 -129.9303 4.5106 0.0085 -0.0046 15.4860 -10.7384 -4.7476 4.5106 0.0085 -0.0046 -228.8327 44.6678 0.0541 -10.2258 33.6297 0.0062 -13.8282 3.7874 0.0502 0.0068 -8028.7350 -2542.1113 -142.1348 -583.5288 -1.2674 -146.5313 -1.1900 -1.2425 -1.2080 -1875.0172 -1485.2549 -443.5494 -0.4343 -0.2017 -124.4196 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 0 297.0719999999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.519245 0.000000 5.847447 5.847145 0.000000 5.342328 9.297677 7.775789 0.000000 3.008019 9.701297 6.671156 2.352210 0.000000 4.622753 6.080649 3.610815 4.244922 3.747266 0.000000 6.084052 4.619802 3.612519 5.118564 5.105425 1.486683 0.000000 4.089393 6.458166 2.481339 5.328636 4.235150 1.426640 2.360995 0.000000 6.465942 4.081299 2.486952 6.442719 6.100221 2.362873 1.427033 2.383070 0.000000 5.414477 5.418236 1.261292 6.610388 5.717806 2.389870 2.393157 1.499067 1.509781 0.000000 4.145617 7.207252 4.885331 2.892315 2.494046 1.400078 2.622035 2.463035 3.734811 3.721959 0.000000 2.791435 7.845050 3.162920 5.411672 3.749855 2.464818 3.698756 1.403069 3.763806 2.623263 2.878460 0.000000 2.816035 8.493882 5.276157 2.983893 1.409713 2.435438 3.874289 2.827096 4.748633 4.308120 1.430695 2.489472 0.000000 7.228629 4.117656 4.883198 5.181001 5.766312 2.638383 1.405309 3.742424 2.453007 3.724920 3.329932 5.032310 4.738518 0.000000 7.848688 2.793568 3.154498 7.590816 7.451773 3.704882 2.476197 3.759310 1.401859 2.625313 5.027968 5.112114 6.123575 2.876298 0.000000 1.835444 8.731760 4.539944 4.395724 2.441275 2.787347 4.251457 2.398539 4.719935 3.845099 2.459200 1.404163 1.429509 5.400366 6.118353 0.000000 8.497293 2.788078 5.255628 6.543652 7.180855 3.875045 2.431708 4.737347 2.802777 4.295436 4.725911 6.111458 6.114906 1.420044 2.475995 6.661878 0.000000 8.743017 1.821303 4.540560 7.597044 7.888012 4.261554 2.798675 4.722127 2.397585 3.853759 5.394622 6.122702 6.672602 2.449830 1.413617 6.939577 1.411211 0.000000 4.371262 10.036416 7.744501 1.263034 1.406110 4.459574 5.605453 5.264357 6.797268 6.681622 3.064863 5.016403 2.537703 5.946834 8.062537 3.790903 7.355588 8.270085 0.000000 4.912778 11.555427 9.099337 2.454992 2.451086 5.945198 7.127539 6.638263 8.297216 8.095070 4.562973 6.195827 3.823652 7.456584 9.578627 4.853708 8.858753 9.793959 1.525501 0.000000 4.986567 7.292650 5.803286 2.150849 2.718658 2.195992 2.970607 3.470018 4.296430 4.585122 1.091400 3.969384 2.170540 3.203829 5.445715 3.439805 4.617549 5.537472 2.745538 4.262801 0.000000 2.928254 8.337539 3.012077 6.448438 4.624993 3.460992 4.538947 2.179841 4.310711 2.927279 3.971949 1.093489 3.481528 5.921684 5.548626 2.184025 6.883632 6.708271 5.958747 7.029752 5.062845 0.000000 7.302720 4.967261 5.796530 4.428549 5.415432 2.972870 2.188181 4.294454 3.457428 4.580771 3.187550 5.436586 4.610609 1.094792 3.970959 5.529775 2.179280 3.438653 5.349471 6.812925 2.708054 6.423456 0.000000 8.331115 2.949855 2.995257 8.580368 8.262944 4.539538 3.469706 4.298702 2.179766 2.923369 5.914299 5.542756 6.892232 3.970004 1.093720 6.697223 3.471653 2.198474 8.975423 10.476938 6.429544 5.782095 5.064679 0.000000 9.412823 2.901027 6.341529 6.923844 7.858349 4.804773 3.428509 5.774159 3.896320 5.388521 5.483763 7.127244 6.906171 2.187463 3.456690 7.581753 1.093791 2.172705 7.862672 9.324810 5.189438 7.937254 2.513777 4.363742 0.000000 2.414786 10.544925 7.046301 3.232856 1.026129 4.497422 5.926176 4.723734 6.796297 6.222296 3.375190 3.947199 2.061984 6.696207 8.179247 2.544249 8.099716 8.724416 2.079016 2.518044 3.726367 4.639421 6.406197 8.919175 8.820239 0.000000 4.785985 12.041112 9.309973 3.179189 2.752860 6.327737 7.569064 6.896878 8.672957 8.367586 4.993256 6.331409 4.111040 7.982739 9.980360 4.967799 9.387173 10.266832 2.184428 1.105655 4.812510 7.085230 7.393677 10.840404 9.893596 2.564712 0.000000 5.996097 11.864507 9.890930 2.567016 3.371756 6.564095 7.608822 7.410960 8.868898 8.823048 5.164045 7.107506 4.659369 7.747412 10.084115 5.811758 9.109035 10.156083 2.146608 1.099022 4.650572 7.995780 6.979727 11.036770 9.455445 3.588103 1.792841 0.000000 4.786437 12.041118 9.310236 3.179083 2.753085 6.327864 7.569131 6.897104 8.673080 8.367791 4.993352 6.331724 4.111259 7.982717 9.980455 4.968132 9.387141 10.266857 2.184400 1.105655 4.812496 7.085591 7.393595 10.840531 9.893514 2.565092 1.789063 1.792834 0.000000 0.5391030 0.1341172 0.1074724 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= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 54401 LenC2= 8913 LenP2D= 28544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 215 216 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.77719164522 -1700.50119217573 0.275999469490 -1700.93073342797 -0.429541252236 -1701.05909634839 -0.128362920421 -1701.14371459263 -0.084618244237 -1701.15749025507 -0.013775662448 -1701.15970503222 -0.002214777148 -1701.16009369986 -0.000388667639 -1701.16017986174 -0.000086161880 -1701.16018453190 -0.000004670161 -1701.16030790887 -0.000123376969 -1701.16030786280 0.000000046074 -1701.16030796825 -0.000000105447 -1701.16030823882 -0.000000270573 -1701.16030825298 -0.000000014163 -1701.16030825428 -0.000000001303 -1701.16030825431 -0.000000000025 -1701.16030825431 -0.000000000004 -1701.16030825436 -0.000000000045 -1701.16030825 19 1.695972464173e+03 -7.254892531792e+03 2.233695691760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07334913e+00 7.46091218e-01 2.97676594e-04 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.042955627 -0.026675502 -0.000034316 0.046158157 0.009862736 0.000019194 0.034840949 -0.082223138 -0.000069677 0.046776257 0.056118569 0.000064751 0.001177841 0.001734151 0.000004519 0.013903618 -0.013233176 -0.000008886 -0.005541221 -0.016730528 -0.000016850 0.009204013 0.012953589 0.000012765 -0.016709441 0.002440046 -0.000001385 -0.031051388 0.076319385 0.000065691 -0.002803264 0.014967123 0.000013414 -0.005733168 -0.007848855 -0.000008605 -0.011680754 0.011904203 0.000008907 -0.000187598 0.010725037 0.000010196 0.010149613 -0.000591704 0.000001387 0.031775742 0.012083338 0.000017696 -0.008047912 0.012299458 0.000009382 -0.020446828 -0.014163542 -0.000017947 -0.036252519 -0.059341925 -0.000072567 -0.016496019 0.012189017 0.000014426 -0.002407834 -0.006174770 -0.000006920 -0.000164160 -0.000266105 -0.000000041 -0.001570161 0.003016648 0.000002556 0.000944522 -0.001164298 -0.000000443 0.001973414 0.001005342 0.000001248 0.002384621 0.000789054 0.000003279 -0.000256394 -0.004006560 -0.003115591 0.003271736 -0.001978365 -0.000001536 -0.000256199 -0.004009227 0.003105352 0.082223138 0.019859119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1701.18179671118 -1701.18180633218 -0.000009621000 -1701.18180424497 0.000002087205 -1701.18180674255 -0.000002497581 -1701.18180681420 -0.000000071643 -1701.18180682355 -0.000000009356 -1701.18180682607 -0.000000002518 -1701.18180682637 -0.000000000297 -1701.18180682638 -0.000000000010 -1701.18180682636 0.000000000017 -1701.18180683 10 1.694879692786e+03 -7.203918813213e+03 2.208706358929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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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 0.74384 1.22401 0.97489 1.00972 1.08866 0.93354 1.78871 1.79584 1.80282 0.22832 0.22777 0.22779 0.74514 0.83572 0.91908 0.69342 0.82928 0.98037 0.74384 1.22401 0.97473 1.01008 1.09014 0.92668 1.78231 1.80275 1.80239 0.22886 0.22720 0.22785 0.66348 0.92450 0.91313 0.57253 0.95184 0.97680 1.13255 0.85911 0.98032 0.86336 1.30546 1.10067 0.95148 0.37489 0.23522 0.34447 1.13252 0.85919 0.97440 0.86362 1.21512 1.15521 1.00693 0.34378 0.31494 0.38227 1.15914 0.83111 0.82404 0.74980 0.97818 0.98979 1.15465 0.15342 0.12814 0.47814 1.17434 0.81366 0.75236 0.47575 0.92469 0.92162 0.76265 -0.16462 -0.25451 0.22005 1.17433 0.81373 0.75288 0.45818 0.90442 0.93396 0.77320 -0.13581 -0.15684 0.21668 1.17429 0.81373 0.74757 0.47960 0.90732 0.91603 0.80470 -0.00844 -0.28539 0.23784 1.17433 0.81372 0.75043 0.48089 0.92630 0.90304 0.78458 -0.12836 -0.15661 0.23514 1.17460 0.81365 0.78896 0.33905 0.91592 0.87786 0.68514 0.39056 0.14176 0.17758 1.17429 0.81392 0.74496 0.60420 0.89257 0.97296 0.77323 0.09180 0.23014 0.22661 1.17435 0.81395 0.75182 0.57118 0.90224 0.97184 0.74944 0.13214 0.19065 0.19784 1.17438 0.81399 0.76516 0.28019 0.85688 0.90816 0.80558 -0.11665 -0.38392 0.18858 1.17436 0.81402 0.75117 0.56171 0.92030 0.94003 0.75733 0.11312 0.10762 0.23143 1.17435 0.81394 0.75161 0.58460 0.94124 0.93008 0.74929 0.11920 0.13236 0.19994 1.17443 0.81388 0.73161 0.77354 0.80921 0.86191 0.87500 0.12223 0.01191 0.27279 1.17440 0.81406 0.75596 0.52492 0.90945 0.93979 0.75604 -0.02039 0.12484 0.22544 1.17450 0.81396 0.75015 0.64815 0.76006 0.94625 0.82437 -0.04564 -0.02247 0.25410 1.17459 0.81416 0.79609 0.24918 0.91758 0.82289 0.72211 0.03438 0.08728 0.15981 1.17418 0.81430 0.72474 0.72863 0.85823 0.95607 0.92925 0.14196 0.26430 0.20238 0.50197 0.16937 0.50713 0.19234 0.51330 0.22460 0.50733 0.19028 0.51058 0.22831 0.48709 0.19031 0.50394 0.25186 0.50440 0.22413 0.50394 0.25185 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.048919 -0.043132 -0.147535 -0.247981 -0.446421 0.374007 0.265274 0.212736 0.216551 -0.305081 -0.524681 -0.455453 0.707650 -0.371097 -0.396614 -0.446510 -0.204531 -0.103430 0.221933 -0.794043 0.328668 0.300526 0.262106 0.302399 0.261106 0.322596 0.244200 0.271463 0.244211 0.00000 -2.00626769e+00 7.01949878e-01 3.83084664e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0994 1.7842 0.0010 5.4025 -113.5517 -138.5095 -130.7279 6.1454 0.0096 -0.0063 14.0447 -10.9132 -3.1315 6.1454 0.0096 -0.0063 -241.8782 39.5280 0.0480 -1.7318 27.0269 0.0003 -15.1677 2.6257 0.0515 0.0145 -8568.4025 -2558.0044 -143.7345 -579.8741 -1.2890 -112.9122 -1.2004 -1.2480 -1.2073 -1978.0529 -1566.3488 -444.3406 -0.4591 -0.1707 -123.3098 0 -1701.1818068 6.252E-9 5.55E-5 10.4418789,-8.113661,-2.3282179,4.5689439,0.0071613,-0.0046921 C01 [X(C15H9Cl2N1O2)] -2.0062677 0.7019499 0.0003831 @ -0.000141521 -0.000092329 -0.000000085 0.000046806 0.000010761 -0.000000088 -0.000078816 0.000183069 0.000005111 0.000015423 0.000016308 0.000009015 0.000018152 -0.000026465 0.000005259 -0.000062726 -0.000052211 -0.000000577 0.000091598 -0.000013848 -0.000000077 -0.000014160 0.000079363 0.000005112 -0.000050034 0.000043937 0.000005217 0.000127170 -0.000250800 -0.000014680 0.000072182 0.000007613 -0.000000019 -0.000023733 -0.000058650 0.000000539 -0.000057465 -0.000061703 0.000000579 -0.000038626 0.000012701 -0.000000427 0.000012980 0.000034528 0.000000447 0.000117389 0.000215534 0.000000017 -0.000006892 0.000016721 -0.000000033 0.000002154 -0.000008112 -0.000000311 -0.000044272 0.000000573 -0.000024288 0.000067466 0.000004847 0.000007699 -0.000001405 -0.000001048 -0.000000157 -0.000005739 0.000001906 0.000000141 -0.000010685 -0.000002844 -0.000000050 0.000012932 0.000001620 0.000000082 0.000005452 0.000003310 -0.000000046 0.000003365 -0.000022177 0.000001209 -0.000025093 -0.000016215 -0.000004691 -0.000003781 -0.000010501 0.000000336 -0.000028119 -0.000015887 0.000004765 297.0719999999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000260670 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10423.inp" -scrdir="/scratch/" chk=000260670-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260670 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000222 0.000064 0.005047 0.001415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.284726e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.1509631415 234 540 234 78 78 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 29 29 29 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 0 297.0719999999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.519245 0.000000 5.847447 5.847146 0.000000 5.342328 9.297677 7.775789 0.000000 3.008019 9.701297 6.671156 2.352210 0.000000 4.622753 6.080650 3.610816 4.244922 3.747265 0.000000 6.084052 4.619802 3.612520 5.118564 5.105425 1.486684 0.000000 4.089392 6.458167 2.481339 5.328637 4.235149 1.426640 2.360996 0.000000 6.465941 4.081300 2.486953 6.442719 6.100220 2.362873 1.427033 2.383071 0.000000 5.414476 5.418237 1.261293 6.610387 5.717805 2.389870 2.393157 1.499067 1.509781 0.000000 4.145617 7.207252 4.885332 2.892315 2.494045 1.400078 2.622036 2.463035 3.734811 3.721959 0.000000 2.791435 7.845050 3.162919 5.411672 3.749854 2.464817 3.698756 1.403068 3.763805 2.623263 2.878460 0.000000 2.816035 8.493883 5.276157 2.983892 1.409712 2.435438 3.874290 2.827096 4.748633 4.308119 1.430695 2.489472 0.000000 7.228629 4.117657 4.883199 5.181001 5.766312 2.638383 1.405308 3.742425 2.453006 3.724920 3.329932 5.032310 4.738518 0.000000 7.848687 2.793569 3.154499 7.590816 7.451772 3.704882 2.476197 3.759310 1.401859 2.625313 5.027968 5.112113 6.123575 2.876298 0.000000 1.835444 8.731760 4.539944 4.395724 2.441275 2.787347 4.251457 2.398538 4.719935 3.845098 2.459200 1.404162 1.429509 5.400366 6.118353 0.000000 8.497293 2.788078 5.255629 6.543652 7.180855 3.875045 2.431707 4.737347 2.802776 4.295435 4.725912 6.111458 6.114906 1.420044 2.475995 6.661877 0.000000 8.743016 1.821304 4.540559 7.597043 7.888011 4.261554 2.798674 4.722127 2.397584 3.853758 5.394622 6.122701 6.672602 2.449829 1.413616 6.939576 1.411211 0.000000 4.371262 10.036416 7.744501 1.263034 1.406111 4.459573 5.605453 5.264356 6.797267 6.681621 3.064862 5.016403 2.537703 5.946834 8.062536 3.790903 7.355588 8.270085 0.000000 4.912778 11.555428 9.099337 2.454991 2.451086 5.945197 7.127539 6.638262 8.297215 8.095069 4.562972 6.195826 3.823652 7.456584 9.578627 4.853708 8.858753 9.793958 1.525501 0.000000 4.986567 7.292650 5.803287 2.150849 2.718658 2.195993 2.970608 3.470019 4.296430 4.585122 1.091400 3.969384 2.170540 3.203829 5.445715 3.439806 4.617549 5.537472 2.745537 4.262800 0.000000 2.928254 8.337539 3.012076 6.448438 4.624992 3.460992 4.538947 2.179841 4.310711 2.927279 3.971949 1.093490 3.481528 5.921684 5.548626 2.184024 6.883632 6.708271 5.958747 7.029752 5.062845 0.000000 7.302720 4.967261 5.796530 4.428550 5.415432 2.972871 2.188180 4.294454 3.457427 4.580770 3.187550 5.436585 4.610609 1.094792 3.970958 5.529775 2.179279 3.438652 5.349470 6.812925 2.708054 6.423456 0.000000 8.331114 2.949856 2.995256 8.580368 8.262943 4.539538 3.469706 4.298702 2.179766 2.923368 5.914299 5.542755 6.892232 3.970005 1.093720 6.697222 3.471653 2.198474 8.975422 10.476937 6.429544 5.782094 5.064678 0.000000 9.412823 2.901027 6.341529 6.923844 7.858349 4.804773 3.428508 5.774160 3.896320 5.388520 5.483764 7.127244 6.906171 2.187463 3.456690 7.581753 1.093792 2.172706 7.862671 9.324810 5.189438 7.937255 2.513777 4.363743 0.000000 2.414787 10.544926 7.046302 3.232856 1.026129 4.497421 5.926177 4.723734 6.796297 6.222296 3.375190 3.947199 2.061984 6.696207 8.179246 2.544250 8.099716 8.724415 2.079016 2.518043 3.726367 4.639421 6.406197 8.919174 8.820239 0.000000 4.785986 12.041113 9.309973 3.179189 2.752861 6.327737 7.569065 6.896878 8.672957 8.367586 4.993256 6.331409 4.111040 7.982740 9.980359 4.967800 9.387173 10.266831 2.184428 1.105655 4.812510 7.085231 7.393677 10.840404 9.893597 2.564711 0.000000 5.996097 11.864507 9.890930 2.567016 3.371757 6.564094 7.608822 7.410960 8.868897 8.823048 5.164044 7.107505 4.659369 7.747412 10.084114 5.811758 9.109035 10.156082 2.146608 1.099022 4.650571 7.995780 6.979727 11.036769 9.455445 3.588102 1.792841 0.000000 4.786438 12.041118 9.310237 3.179082 2.753085 6.327863 7.569131 6.897104 8.673080 8.367791 4.993352 6.331724 4.111259 7.982717 9.980455 4.968132 9.387141 10.266856 2.184400 1.105655 4.812495 7.085592 7.393595 10.840531 9.893514 2.565092 1.789063 1.792834 0.000000 C15H9Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:20,17,14,15,12,11,19,18,7,6,9,8,16,13,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s7;s3s8s9;s6;s8;s5s11;s7;s9;s1s12s13;s14;s2s15s17;s4s5;s19;s11;s12;s14;s15;s17;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5391030 0.1341172 0.1074724 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= 54401 LenC2= 8913 LenP2D= 28544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 215 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1700.81530911954 -1699.95873211960 0.856576999944 -1700.65684018267 -0.698108063075 -1700.93124064427 -0.274400461599 -1701.15109393458 -0.219853290304 -1701.16498149317 -0.013887558598 -1701.17882190976 -0.013840416585 -1701.18141178983 -0.002589880072 -1701.18163259582 -0.000220805987 -1701.18166647969 -0.000033883870 -1701.18167169340 -0.000005213712 -1701.18167425950 -0.000002566100 -1701.18179423473 -0.000119975229 -1701.18179415726 0.000000077471 -1701.18179412023 0.000000037031 -1701.18179457443 -0.000000454206 -1701.18179461536 -0.000000040923 -1701.18179461767 -0.000000002316 -1701.18179461778 -0.000000000107 -1701.18179461781 -0.000000000035 -1701.18179461787 -0.000000000058 -1701.18179462 21 1.694879656542e+03 -7.203918854155e+03 2.208706439853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498996. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 1.05D+03 2.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 2.25D+02 2.54D+00. 87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 1.40D+00 1.54D-01. 87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 2.02D-03 5.29D-03. 82 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 4.99D-07 5.77D-05. 20 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 7.61D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 1.26D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.484 0.551 224.014 0.001 -0.001 75.260 677.077 -12.311 541.815 0.005 -0.004 113.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.700S 2018-02-19T11:11:33.000+01:00 -100.73576 -100.71346 -18.77353 -18.76725 -14.07127 -10.03686 -10.00523 -9.99892 -9.99376 -9.98470 -9.94755 -9.94703 -9.94427 -9.94156 -9.94041 -9.93833 -9.93705 -9.93512 -9.93462 -9.92452 -9.21467 -9.19246 -7.04016 -7.02693 -7.02642 -7.01827 -7.00452 -7.00405 -0.98113 -0.96442 -0.89890 -0.84099 -0.82536 -0.80687 -0.77537 -0.74214 -0.71901 -0.71393 -0.69271 -0.66402 -0.63705 -0.59879 -0.58348 -0.55919 -0.54663 -0.52350 -0.51307 -0.46484 -0.46311 -0.45438 -0.44668 -0.43313 -0.42178 -0.42082 -0.41129 -0.40727 -0.40665 -0.39792 -0.38333 -0.38313 -0.37305 -0.37120 -0.35817 -0.35670 -0.34596 -0.34152 -0.33147 -0.32490 -0.30529 -0.30474 -0.29395 -0.27912 -0.26160 -0.25787 -0.23530 -0.23219 -0.22037 -0.21496 -0.13391 -0.08885 -0.07103 -0.04810 -0.04550 -0.02558 -0.02441 0.00064 0.04235 0.08257 0.08764 0.09145 0.09797 0.10676 0.10718 0.11970 0.12657 0.12978 0.13862 0.14619 0.16051 0.16180 0.16737 0.17513 0.18071 0.20325 0.20983 0.21328 0.22848 0.22989 0.23658 0.24208 0.25416 0.25734 0.26298 0.26994 0.27170 0.27818 0.28947 0.29499 0.29676 0.30420 0.31205 0.32031 0.32488 0.33727 0.33736 0.34195 0.35128 0.36002 0.36408 0.36612 0.36690 0.36965 0.37336 0.38498 0.39020 0.39734 0.39999 0.40206 0.42672 0.43995 0.44861 0.45045 0.47263 0.47506 0.48404 0.49584 0.50103 0.50387 0.51291 0.52703 0.53141 0.54126 0.57271 0.57740 0.58384 0.60344 0.60795 0.63146 0.63658 0.64085 0.66423 0.66771 0.67501 0.68169 0.70678 0.73048 0.74746 0.75451 0.76748 0.77241 0.77929 0.79569 0.81477 0.83153 0.83785 0.86540 0.88280 0.89031 0.89939 0.92356 0.95107 0.96534 0.97034 0.98992 1.00080 1.02793 1.03216 1.05401 1.06899 1.09933 1.11973 1.12353 1.12946 1.16213 1.18651 1.19958 1.22139 1.23114 1.24129 1.28310 1.34807 1.36984 1.39855 1.44071 1.66174 1.69656 5.84732 5.86531 5.88367 5.89783 5.90048 5.90439 8.80548 8.84354 22.21293 22.38287 22.40958 22.47407 22.54927 22.57921 22.59037 22.59347 22.61208 22.66945 22.68759 22.70312 22.72737 22.76508 22.79804 31.46727 41.51642 41.54037 217.70881 217.75341 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 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H -0.048948 -0.043066 -0.147548 -0.248032 -0.446538 0.374059 0.265210 0.212520 0.216317 -0.304973 -0.524639 -0.455501 0.707802 -0.370990 -0.396511 -0.446423 -0.204449 -0.103563 0.222062 -0.794014 0.328672 0.300536 0.262087 0.302402 0.261089 0.322602 0.244184 0.271458 0.244196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.048948 -0.043066 -0.147548 -0.248032 -0.123936 0.374059 0.265210 0.212520 0.216317 -0.304973 -0.195968 -0.154966 0.707802 -0.108903 -0.094109 -0.446423 0.056640 -0.103563 0.222062 -0.034176 0.00000 1.93150665e+00 -8.86910118e-01 1.09004883e-04 3.70484389e+02 5.50748358e-01 2.24013980e+02 1.22275918e-03 -7.92013568e-04 7.52598517e+01 -59.0810 -1.9442 -0.0014 -0.0012 0.0009 1.6702 2.6904 42.0187 48.8915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.0680 42.0184 48.8912 68.9924 80.3101 105.5106 144.3939 147.7733 155.1021 198.9911 211.2823 228.6342 244.4302 288.4565 293.7448 320.1804 370.4456 395.8421 421.2785 427.0442 450.7525 500.5578 505.0695 538.1870 577.1325 584.6122 592.2224 632.7432 652.1306 687.9901 695.2162 728.8252 733.3715 770.3645 771.3388 815.6026 842.9112 886.7726 908.2936 931.5804 933.8833 951.0276 951.9540 963.5401 989.5792 1031.2975 1034.6016 1055.4517 1094.3592 1135.3693 1170.9154 1198.0734 1224.7503 1237.5490 1254.4282 1282.1210 1353.4608 1376.3755 1381.4502 1401.3677 1429.4841 1444.1904 1461.1688 1466.8807 1477.5993 1503.4926 1588.9901 1591.8884 1597.9608 1613.0999 1636.2280 1640.1543 2991.1138 3075.9717 3139.6585 3148.6138 3168.5972 3169.1922 3174.0366 3182.0530 3473.1916 1.0479 13.5991 5.8426 5.6299 7.4759 6.5313 8.7159 6.6724 5.3963 14.7848 5.7987 11.6255 10.1737 6.1375 5.6269 6.4202 6.3711 8.9883 6.9563 3.6103 3.2332 4.8660 5.7457 5.4791 3.0950 5.6936 8.1587 4.3681 6.5541 7.8578 1.8724 6.3409 2.2096 6.5583 3.2811 3.3490 1.4968 5.5067 1.3918 1.7548 6.4077 1.4821 6.3173 1.3981 1.8602 2.5383 1.6724 1.8645 3.6872 2.3205 2.3055 2.9543 1.9908 1.5176 1.7614 2.7716 5.8086 4.3367 1.2441 4.1898 3.1361 1.3185 2.5164 1.0460 5.8870 2.1317 7.0289 8.6061 7.7750 7.9989 9.6237 5.2750 1.0386 1.0982 1.0982 1.0900 1.0935 1.0937 1.0962 1.0935 1.0764 0.0022 0.0141 0.0082 0.0158 0.0284 0.0428 0.1071 0.0858 0.0765 0.3449 0.1525 0.3581 0.3581 0.3009 0.2861 0.3878 0.5151 0.8298 0.7274 0.3879 0.3870 0.7183 0.8636 0.9350 0.6074 1.1465 1.6859 1.0304 1.6422 2.1914 0.5332 1.9845 0.7002 2.2932 1.1502 1.3126 0.6266 2.5513 0.6765 0.8973 3.2926 0.7898 3.3730 0.7648 1.0733 1.5906 1.0547 1.2237 2.6017 1.7624 1.8623 2.4984 1.7594 1.3694 1.6330 2.6844 6.2692 4.8405 1.3988 4.8478 3.7757 1.6203 3.1654 1.3261 7.5729 2.8390 10.4564 12.8494 11.6973 12.2631 15.1803 8.3607 5.4746 6.1219 6.3781 6.3668 6.4685 6.4721 6.5065 6.5238 7.6506 0.3035 1.2274 1.7810 9.5988 1.3959 0.0099 5.3078 0.8046 0.0188 0.6649 1.5177 0.4161 0.3700 1.4646 0.2227 1.1453 0.1132 37.2259 3.6558 9.2296 8.8840 9.8819 2.1613 5.6780 1.8522 4.8457 8.3344 4.9854 3.9018 85.1841 33.9734 0.7821 32.1299 2.7824 5.3938 30.2307 30.9876 1.0743 0.2115 19.1405 3.3426 34.8922 12.8765 1.6350 51.0532 17.2716 8.9268 26.4407 8.5714 83.5954 189.4297 30.7055 50.0445 84.6247 136.7558 85.9682 111.4857 33.8609 67.1087 101.1877 118.4157 46.5393 82.1982 20.9881 1.3780 556.5573 16.9205 96.7445 196.6500 137.1366 21.8116 111.7752 4.3956 11.0100 6.1667 3.3037 1.1548 1.2804 3.9632 12.2418 49.7628 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 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