Gaussian 09 GINC-KIMIK2020 CBGUSER 000238900 EM64L-G09RevD.01 11-Jan-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 271.05789999999985 0 1 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31420.inp" -scrdir="/scratch/" chk=000238900.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 000238900 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 9 15 8 6 8 19 7 8 20 9 10 11 12 13 14 21 15 22 16 23 17 24 17 25 18 18 26 27 28 1.7263 1.7294 1.2153 1.4274 1.4209 1.0238 1.4297 1.4222 1.0223 1.4139 1.4078 1.4123 1.4063 1.3954 1.3946 1.0976 1.3928 1.0875 1.3953 1.0962 1.3963 1.0915 1.3993 1.0913 1.395 1.3995 1.0918 1.0884 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 4 4 9 5 5 11 3 3 4 1 1 6 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 2 2 11 12 12 18 13 13 14 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 8 20 20 9 10 10 11 12 12 4 5 5 6 13 13 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 11 18 18 18 26 26 14 27 27 16 28 28 124.4146 116.466 119.1194 124.7203 115.625 119.6547 118.9772 122.7463 118.2765 116.4777 123.0735 120.4488 123.9758 123.5377 112.4865 120.751 117.8798 121.3692 120.1568 120.2074 119.6358 117.9736 121.7392 120.2872 119.5512 120.5375 119.9113 119.5802 119.9189 120.5009 120.9113 119.2546 119.8341 118.3918 118.8238 122.7844 121.0924 119.3768 119.5308 119.706 120.0154 120.2786 118.1496 120.9218 120.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 6 6 19 19 8 8 20 20 7 7 20 20 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 1 1 6 6 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 11 11 12 12 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 10 9 10 3 5 3 5 11 12 11 12 3 4 3 4 1 13 1 13 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 2 18 2 18 18 26 18 26 14 27 14 27 13 27 13 27 16 28 16 28 15 28 15 28 -179.9427 0.0653 0.0309 -179.9611 -0.0036 179.9926 -179.9766 0.0197 -179.975 0.0333 0.0109 -179.9808 -0.0051 179.9986 -179.9905 0.0132 0.0078 -179.9912 -179.9998 0.0012 179.9921 -0.0096 0.0 179.9983 -179.9926 0.0048 -0.0007 179.9968 179.9942 -0.0063 0.0028 -179.9977 179.9995 -0.0006 -0.0015 179.9984 -0.0009 179.9993 -179.9992 0.001 -179.9994 -0.0026 0.0031 179.9999 -0.0018 179.9994 179.9987 -0.0001 0.0006 -179.9994 -179.9994 0.0006 0.0006 -179.9993 -179.9996 0.0005 -179.9996 -0.0011 0.0036 -179.9979 -0.0013 -179.9998 179.9975 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7654 LenP2D= 24422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01299 0.01329 0.01350 0.01374 0.01398 0.01407 0.01416 0.01759 0.01772 0.01966 0.01985 0.02028 0.02052 0.02072 0.02078 0.02106 0.02111 0.02116 0.02119 0.02129 0.02134 0.02137 0.02144 0.02148 0.02170 0.13821 0.15589 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16015 0.16029 0.17177 0.21704 0.22008 0.22648 0.22754 0.23150 0.23498 0.23833 0.24550 0.25000 0.25024 0.25185 0.27857 0.31572 0.33850 0.33888 0.34599 0.34613 0.34662 0.34996 0.35014 0.35056 0.36769 0.38034 0.40963 0.41249 0.41434 0.41564 0.41974 0.42258 0.43732 0.43910 0.43986 0.44524 0.45278 0.45573 0.46006 0.46136 0.46537 0.50413 0.54646 0.60691 0.89452 RFO step: Lambda=-1.26401576D-06. 1 2 0.00038762 0.00000012 0.00000007 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 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 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 3.48521 3.45228 2.38986 2.67174 2.65687 1.93785 2.68574 2.65741 1.93215 2.68930 2.68985 2.68925 2.68588 2.64898 2.66388 2.06211 2.65129 2.07083 2.66535 2.06054 2.67211 2.06657 2.67009 2.06933 2.65885 2.67224 2.06969 2.06781 2.06517 2.22385 1.98521 2.07412 2.22682 2.00284 2.05352 2.06971 2.16786 2.04561 2.03510 2.15833 2.08975 2.16899 2.16580 1.94839 2.07059 2.06566 2.14693 2.09858 2.06354 2.12107 2.07862 2.11069 2.09387 2.08006 2.08515 2.11797 2.07475 2.09383 2.11461 2.11675 2.07408 2.09236 2.06401 2.08017 2.13901 2.12906 2.07701 2.07712 2.08376 2.08918 2.11024 2.04987 2.11149 2.12182 -3.14153 0.00006 0.00001 -3.14158 -0.00001 3.14150 -3.14156 -0.00004 3.14159 0.00001 0.00001 -3.14158 -0.00005 -3.14156 3.14154 0.00002 0.00001 3.14159 -3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00008 -0.00011 -0.00049 -0.00020 0.00020 -0.00007 0.00006 0.00031 -0.00006 0.00003 -0.00003 0.00001 0.00006 0.00019 0.00011 0.00000 0.00025 0.00005 0.00012 -0.00003 0.00011 0.00003 0.00019 0.00003 0.00015 0.00010 0.00001 0.00004 0.00006 -0.00018 0.00006 0.00011 0.00014 -0.00012 -0.00002 0.00001 -0.00011 0.00011 -0.00010 0.00009 0.00002 -0.00017 0.00019 -0.00002 0.00006 0.00000 -0.00006 -0.00002 0.00005 -0.00003 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00007 0.00005 -0.00012 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00011 0.00009 -0.00007 -0.00001 -0.00003 -0.00010 0.00009 -0.00002 0.00011 -0.00014 -0.00008 0.00009 0.00011 0.00009 0.00001 0.00005 0.00016 0.00014 -0.00004 -0.00006 0.00010 0.00013 0.00002 0.00019 -0.00012 0.00002 0.00002 0.00010 0.00012 0.00009 -0.00021 0.00024 -0.00009 -0.00014 -0.00015 -0.00015 0.00030 -0.00013 0.00022 -0.00008 -0.00015 0.00014 0.00001 0.00009 0.00033 -0.00042 -0.00002 -0.00005 0.00007 0.00028 -0.00016 -0.00012 -0.00007 0.00011 -0.00004 0.00027 -0.00024 -0.00003 -0.00010 -0.00002 0.00012 0.00014 0.00016 -0.00030 0.00006 0.00001 -0.00007 -0.00002 -0.00007 0.00009 0.00012 -0.00008 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00079 -0.00072 -0.00022 0.00062 -0.00014 0.00019 0.00061 -0.00011 -0.00007 0.00006 0.00009 -0.00007 0.00031 0.00011 -0.00003 0.00046 -0.00004 0.00007 -0.00001 0.00022 -0.00003 0.00024 0.00005 0.00016 0.00030 0.00001 0.00007 0.00005 -0.00051 0.00001 0.00050 -0.00003 -0.00033 0.00037 -0.00010 0.00000 0.00010 -0.00008 -0.00010 0.00018 -0.00014 0.00027 -0.00013 0.00019 -0.00024 0.00005 -0.00009 0.00043 -0.00035 -0.00009 0.00016 -0.00006 0.00009 0.00004 -0.00012 -0.00009 0.00013 -0.00005 0.00010 0.00000 -0.00010 0.00016 0.00004 -0.00020 -0.00021 0.00007 0.00014 -0.00007 0.00025 -0.00018 0.00024 -0.00006 -0.00018 -0.00003 -0.00004 0.00001 0.00001 -0.00009 0.00014 -0.00013 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00010 -0.00012 0.00011 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00068 -0.00063 -0.00029 0.00061 -0.00017 0.00009 0.00070 -0.00013 0.00004 -0.00008 0.00001 0.00002 0.00042 0.00020 -0.00002 0.00051 0.00012 0.00022 -0.00005 0.00017 0.00008 0.00036 0.00007 0.00034 0.00018 0.00002 0.00009 0.00014 -0.00039 0.00010 0.00029 0.00020 -0.00042 0.00022 -0.00025 -0.00015 0.00040 -0.00021 0.00011 0.00010 -0.00029 0.00040 -0.00011 0.00028 0.00009 -0.00037 -0.00011 0.00039 -0.00028 0.00019 -0.00001 -0.00018 0.00001 0.00015 -0.00017 0.00018 -0.00010 -0.00008 0.00000 -0.00002 0.00002 0.00030 0.00020 -0.00050 -0.00015 0.00008 0.00007 -0.00010 0.00018 -0.00009 0.00035 -0.00013 -0.00022 -0.00002 -0.00002 0.00001 0.00001 -0.00010 0.00014 -0.00014 0.00010 0.00001 0.00000 -0.00001 -0.00002 0.00011 -0.00013 0.00013 -0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.48486 3.45160 2.38924 2.67145 2.65747 1.93768 2.68583 2.65811 1.93202 2.68934 2.68977 2.68926 2.68590 2.64941 2.66408 2.06209 2.65180 2.07095 2.66557 2.06049 2.67228 2.06665 2.67046 2.06940 2.65919 2.67242 2.06971 2.06790 2.06531 2.22346 1.98532 2.07441 2.22703 2.00242 2.05374 2.06946 2.16771 2.04601 2.03490 2.15845 2.08984 2.16870 2.16620 1.94828 2.07087 2.06576 2.14656 2.09847 2.06393 2.12079 2.07881 2.11069 2.09369 2.08008 2.08530 2.11780 2.07493 2.09373 2.11453 2.11674 2.07405 2.09239 2.06431 2.08037 2.13851 2.12890 2.07709 2.07719 2.08366 2.08936 2.11016 2.05022 2.11136 2.12160 -3.14155 0.00004 0.00002 -3.14157 -0.00012 -3.14155 3.14149 0.00006 -3.14159 0.00001 0.00000 -3.14159 0.00006 3.14149 -3.14152 -0.00009 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000081 0.002146 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.431101e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 9 15 8 6 8 19 7 8 20 9 10 11 12 13 14 21 15 22 16 23 17 24 17 25 18 18 26 27 28 1.8443 1.8269 1.2647 1.4138 1.406 1.0255 1.4212 1.4062 1.0224 1.4231 1.4234 1.4231 1.4213 1.4018 1.4097 1.0912 1.403 1.0958 1.4104 1.0904 1.414 1.0936 1.413 1.095 1.407 1.4141 1.0952 1.0942 1.0928 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 8 7 7 8 4 4 9 5 5 11 3 3 4 1 1 6 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 2 2 11 12 12 18 13 13 14 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 8 20 20 9 10 10 11 12 12 4 5 5 6 13 13 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 11 18 18 18 26 26 14 27 27 16 28 28 127.4173 113.7444 118.8383 127.5876 114.7545 117.6579 118.5859 124.2095 117.2046 116.6028 123.6634 119.7337 124.2741 124.0913 111.6346 118.6359 118.3538 123.0103 120.2395 118.2324 121.5281 119.0962 120.9338 119.97 119.1789 119.4704 121.3508 118.8743 119.9678 121.158 121.2806 118.8358 119.8836 118.2589 119.1849 122.5562 121.986 119.004 119.01 119.3908 119.7012 120.9081 117.4489 120.9797 121.5714 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 8 8 19 19 6 6 19 19 8 8 20 20 7 7 20 20 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 1 1 6 6 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 11 11 12 12 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 9 10 9 10 3 5 3 5 11 12 11 12 3 4 3 4 1 13 1 13 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 2 18 2 18 18 26 18 26 14 27 14 27 13 27 13 27 16 28 16 28 15 28 15 -179.9967 0.0035 0.0007 -179.9991 -0.0007 -180.0051 180.0021 -0.0023 -180.0001 0.0005 0.0004 -179.999 -0.0026 180.0018 -180.0031 0.0013 0.0007 179.9998 -179.9995 -0.0004 -180.0001 0.0003 0.0001 180.0005 -179.9995 0.0005 -0.0001 179.9999 179.9996 -0.0002 0.0002 -179.9996 179.9995 -0.0005 0.0004 -179.9996 0.0001 180.0003 -180.0003 -0.0001 179.9998 -0.0001 -0.0002 179.9999 -0.0001 180.0 179.9996 -0.0003 -0.0002 -180.0003 179.9998 -0.0003 -0.0001 -179.9999 -180.0003 -0.0001 -179.9997 0.0 0.0002 -180.0001 -0.0001 -179.9998 -180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.05789999999985 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.563127 0.000000 5.277593 6.894236 0.000000 2.997388 7.426236 2.329367 0.000000 4.981459 5.099900 2.325844 2.363729 0.000000 2.734163 8.821144 2.911751 1.427433 3.726909 0.000000 6.409632 3.993248 2.912491 3.730711 1.429723 5.018849 0.000000 4.403784 6.444954 1.215337 1.420865 1.422191 2.519722 2.526459 0.000000 1.726342 9.793603 4.314528 2.447936 4.798312 1.413944 6.178601 3.782035 0.000000 4.024872 9.428917 2.779194 2.488661 4.394116 1.407793 5.465014 2.992001 2.422201 0.000000 7.104816 2.687240 4.305899 4.761998 2.416468 6.142636 1.412325 3.762166 7.164475 6.751432 0.000000 7.315071 4.507713 2.791290 4.406736 2.493209 5.474818 1.406267 3.007196 6.785221 5.567069 2.446474 0.000000 2.679583 11.146345 5.277841 3.738127 6.101333 2.449558 7.442492 4.965947 1.395363 2.807628 8.496177 7.919366 0.000000 4.504370 10.823395 4.110833 3.753396 5.781695 2.428830 6.856127 4.385408 2.778476 1.394557 8.145817 6.899826 2.417403 0.000000 8.489895 1.729362 5.241808 6.052178 3.688625 7.392284 2.404160 4.925569 8.483158 7.866057 1.392812 2.778351 9.788775 9.254996 0.000000 8.670905 3.987921 4.129376 5.792761 3.752379 6.867995 2.420688 4.400459 8.180080 6.906778 2.810130 1.395252 9.310347 8.210785 2.397210 0.000000 3.983961 11.615580 5.195596 4.247356 6.515921 2.820653 7.735238 5.209389 2.412487 2.430555 8.929846 7.969360 1.396260 1.399266 10.134576 9.324391 0.000000 9.212707 2.694989 5.207374 6.515770 4.240054 7.735913 2.811643 5.216454 8.959299 7.967190 2.447484 2.433502 10.181964 9.317563 1.395015 1.399458 10.342792 0.000000 2.483100 7.263090 3.220191 1.023823 2.498522 2.094853 3.927334 2.117284 2.588625 3.377816 4.698924 4.867282 3.980914 4.523275 6.065393 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6.135392 3.781018 0.000000 4.131504 9.617446 2.904254 2.507561 4.443730 1.423409 5.576869 3.068966 2.429714 0.000000 6.830742 2.780809 4.383248 4.713575 2.420016 6.105455 1.423089 3.768454 7.061837 6.836810 0.000000 7.263925 4.637067 2.899394 4.442024 2.505879 5.566831 1.421305 3.067616 6.848456 5.783863 2.460006 0.000000 2.796783 11.119102 5.394771 3.747010 6.071623 2.482709 7.445416 5.001599 1.401781 2.838972 8.430521 8.049467 0.000000 4.628612 11.020966 4.261103 3.777897 5.838101 2.456476 6.986525 4.474803 2.784354 1.409662 8.240179 7.157746 2.440682 0.000000 8.233593 1.826869 5.355377 6.032850 3.708220 7.398495 2.436268 4.963499 8.419020 8.013003 1.403002 2.810274 9.772426 9.422665 0.000000 8.596586 4.101484 4.260550 5.834975 3.770988 6.977235 2.442165 4.473169 8.252000 7.161698 2.814762 1.410445 9.459836 8.519125 2.411135 0.000000 4.117194 11.715343 5.343023 4.272277 6.539791 2.860246 7.816965 5.283479 2.424615 2.460076 8.957236 8.185069 1.414021 1.412953 10.227448 9.579678 0.000000 9.054136 2.797128 5.347012 6.541306 4.272052 7.811622 2.852747 5.287245 8.979194 8.192594 2.464270 2.470226 10.268499 9.584488 1.407003 1.414088 10.543135 0.000000 2.396502 7.219269 3.256255 1.025467 2.453350 2.053788 3.869039 2.102170 2.526870 3.373095 4.606751 4.869687 3.927690 4.510048 5.993220 6.200954 4.743296 6.707051 0.000000 4.332432 5.111596 3.243547 2.432536 1.022448 3.840977 2.069357 2.087523 4.618530 4.851721 2.510297 3.378332 6.010180 6.186464 3.909331 4.511459 6.687172 4.755340 2.114696 0.000000 4.982673 9.195153 2.173118 2.742374 4.162940 2.164806 5.088469 2.761920 3.416017 1.091221 6.441285 5.056886 3.930117 2.187846 7.500703 6.383661 3.454729 7.515905 3.742960 4.779750 0.000000 6.371141 2.891652 4.907577 4.700711 2.643610 6.113967 2.197571 4.047836 6.881165 7.038928 1.095835 3.459785 8.278934 8.409261 2.169178 3.910447 8.966948 3.448201 4.357006 2.283238 6.806537 0.000000 7.146322 5.727395 2.182370 4.177456 2.755475 5.094110 2.175767 2.776744 6.461344 5.070112 3.445127 1.090392 7.551108 6.390367 3.900644 2.186005 7.520335 3.460478 4.811731 3.756422 4.227155 4.359634 0.000000 2.903627 11.811934 6.424676 4.605330 6.896686 3.464022 8.299573 5.932473 2.166192 3.932378 9.189988 8.998571 1.093584 3.441208 10.560842 10.405578 2.189873 11.145046 4.597042 6.711621 5.023432 8.935392 8.558012 0.000000 5.723645 11.666167 4.681428 4.664189 6.544729 3.440760 7.573242 5.144332 3.879373 2.162234 8.895530 7.554846 3.434318 1.095041 9.997258 8.857397 2.176544 10.019277 5.480923 7.008130 2.508588 9.167983 6.680239 4.351586 0.000000 9.421452 4.964928 4.691291 6.551055 4.663576 7.575057 3.431474 5.151587 8.913284 7.570927 3.909991 2.164926 10.045316 8.868436 3.405307 1.095231 10.025566 2.168259 7.030205 5.485938 6.687664 5.005671 2.508937 11.036186 9.079806 0.000000 4.971644 12.809197 6.356822 5.366309 7.631261 3.954481 8.898303 6.362333 3.417136 3.452914 10.049583 9.225209 2.174874 2.186810 11.314028 10.610880 1.094235 11.604854 5.815217 7.778669 4.363636 10.059424 8.520569 2.522051 2.520636 11.015971 0.000000 10.136510 2.935069 6.362458 7.631953 5.364539 8.892915 3.945566 6.365984 10.070389 9.234212 3.451844 3.463699 11.354765 10.616961 2.181031 2.193659 11.605437 1.092841 7.796540 5.824986 8.518974 4.344149 4.369816 12.236420 11.011523 2.517544 12.660713 0.000000 0.8227293 0.1216451 0.1059760 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7620 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1604.78450961412 -1604.65207354385 0.132436070268 -1605.05456584636 -0.402492302516 -1605.09083012648 -0.036264280121 -1605.16881134968 -0.077981223198 -1605.18158639189 -0.012775042211 -1605.18312196728 -0.001535575383 -1605.18320541872 -0.000083451443 -1605.18321770633 -0.000012287612 -1605.18333754919 -0.000119842856 -1605.18333686885 0.000000680338 -1605.18333793191 -0.000001063057 -1605.18333797883 -0.000000046919 -1605.18333802804 -0.000000049218 -1605.18333802959 -0.000000001545 -1605.18333802976 -0.000000000172 -1605.18333802976 0.000000000005 -1605.18333803 17 1.600060032583e+03 -6.526043825815e+03 1.948716595366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67256398e-01 4.01919664e-01 3.33680232e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011283878 0.048152483 -0.000038842 0.034090787 0.029455434 0.000014901 -0.000229383 -0.064588512 -0.000001471 0.002689153 -0.006100551 -0.000004845 -0.003763065 -0.006829568 0.000007776 0.016835614 0.008212248 0.000004995 -0.015827057 0.012104892 -0.000005632 0.001303876 0.072086775 -0.000003052 -0.006848245 -0.033445983 0.000029849 0.008369536 -0.014968006 0.000020276 -0.004134577 -0.004229928 -0.000004730 -0.011533298 -0.015042519 -0.000007652 -0.006423370 0.004304060 -0.000004621 -0.004087222 -0.008175434 0.000003976 -0.016225610 -0.012892800 -0.000001449 0.004072927 -0.006354527 -0.000002351 -0.010447186 -0.005736006 0.000002016 0.006348548 -0.007458092 -0.000005487 -0.001827875 -0.000499035 -0.000002776 -0.001359353 -0.000944253 0.000000592 -0.003146675 0.006191311 -0.000008368 -0.001267091 0.005061295 0.000003731 0.003135139 0.005042024 0.000004428 -0.000810415 0.001980544 -0.000002609 -0.000083295 -0.002490989 0.000002816 0.000364090 -0.002060538 -0.000000786 -0.004287788 -0.000697267 -0.000000627 0.003807960 -0.000077059 -0.000000058 0.072086775 0.014469234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1605.19956495768 -1605.19961814602 -0.000053188342 -1605.19961406379 0.000004082232 -1605.19961905817 -0.000004994382 -1605.19964217363 -0.000023115464 -1605.19964217859 -0.000000004955 -1605.19964222154 -0.000000042953 -1605.19964250475 -0.000000283211 -1605.19964253561 -0.000000030862 -1605.19964253599 -0.000000000381 -1605.19964253610 -0.000000000102 -1605.19964253615 -0.000000000054 -1605.19964254 12 1.599238108639e+03 -6.492237137429e+03 1.932200884330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -100.726508 -100.705960 -18.755169 -14.062625 -14.061280 -10.056575 -9.981531 -9.980049 -9.976054 -9.974275 -9.930765 -9.928906 -9.922126 -9.921199 -9.920578 -9.920251 -9.917014 -9.911693 -9.205448 -9.184990 -7.030764 -7.017900 -7.017210 -7.010748 -6.997004 -6.996709 -0.986879 -0.896339 -0.879196 -0.816640 -0.809062 -0.773651 -0.761751 -0.711162 -0.688856 -0.681119 -0.672071 -0.618177 -0.582072 -0.576484 -0.559205 -0.537116 -0.519251 -0.507042 -0.484510 -0.458108 -0.446525 -0.426978 -0.422292 -0.419455 -0.407661 -0.403424 -0.395641 -0.391514 -0.376074 -0.375485 -0.356101 -0.344968 -0.342788 -0.329167 -0.325504 -0.316294 -0.303946 -0.295834 -0.288938 -0.274703 -0.272561 -0.236857 -0.233898 -0.230188 -0.219259 -0.202234 -0.066956 -0.053947 -0.052031 -0.040349 -0.039152 -0.020739 0.002449 0.014787 0.080823 0.088250 0.091200 0.098204 0.106289 0.118780 0.126083 0.131408 0.137068 0.142819 0.145901 0.161264 0.169869 0.193997 0.195833 0.201159 0.219585 0.227848 0.237009 0.241235 0.257483 0.263043 0.267651 0.276478 0.279894 0.282864 0.289302 0.299098 0.318675 0.319793 0.324252 0.327059 0.335011 0.343317 0.348440 0.352560 0.354052 0.360709 0.368705 0.370408 0.380342 0.384962 0.388390 0.395412 0.399016 0.400353 0.410766 0.413276 0.416309 0.429674 0.433919 0.449081 0.462954 0.476699 0.484374 0.490180 0.504361 0.520833 0.540219 0.541751 0.566553 0.588187 0.591046 0.598276 0.602039 0.607616 0.615378 0.631094 0.652476 0.669304 0.672177 0.681294 0.695077 0.696356 0.717738 0.735273 0.770153 0.770898 0.792313 0.803811 0.815378 0.856938 0.884586 0.895221 0.900788 0.910455 0.916978 0.951461 0.966015 0.983613 1.001064 1.009950 1.018570 1.025052 1.075402 1.095732 1.099951 1.131225 1.154258 1.173156 1.191878 1.235389 1.269971 1.284994 1.361709 1.370087 1.435963 1.475922 1.500700 1.720415 5.855203 5.871977 5.891495 5.904553 5.906697 5.911373 8.798408 8.831406 22.238348 22.294244 22.391676 22.515627 22.522822 22.548550 22.561154 22.628419 22.629608 22.654482 22.666693 22.755421 22.761214 31.453663 31.508683 41.538710 217.699664 217.736136 137.016879 137.016891 29.117270 22.044875 22.044662 15.959719 15.956693 15.955378 15.957387 15.956592 15.954983 15.953769 15.955712 15.955962 15.955811 15.955043 15.954443 15.954462 21.398256 21.398066 20.479919 20.496464 20.498064 20.479058 20.497547 20.497511 2.328185 2.219094 1.915932 2.045682 2.127096 2.152760 2.223429 1.691706 1.741199 1.966266 1.990110 1.708528 1.501301 1.523168 1.695433 1.695796 1.542387 1.531696 1.425132 1.334509 1.608300 1.514380 1.284402 1.486526 1.492628 1.418557 1.573446 1.668953 2.233679 1.131771 1.206185 1.510577 1.484741 1.551513 1.564485 1.659571 1.799671 2.343244 1.600487 1.665464 2.393292 1.422769 2.428642 1.599840 1.635712 1.569393 1.702531 1.472256 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97473 1.01006 1.08574 0.93734 1.80114 1.78350 1.80284 0.22736 0.22889 0.22788 0.90287 0.67699 0.91846 0.93574 0.61146 0.98688 0.74383 1.22402 0.97459 1.01040 1.08741 0.93050 1.79265 1.79238 1.80252 0.22809 0.22812 0.22791 0.79478 0.79119 0.91413 0.77228 0.76863 0.98396 1.13250 0.85921 0.97050 0.86206 1.30903 1.01411 1.06681 0.44346 0.21720 0.40722 1.15907 0.83120 0.81701 0.74624 0.95622 0.99077 1.18955 0.14843 0.16308 0.49213 1.15909 0.83119 0.81797 0.75151 0.96104 0.97532 1.19450 0.15138 0.17106 0.49363 1.17436 0.81407 0.76551 0.27136 0.81831 0.93796 0.82344 -0.12191 -0.26329 0.19164 1.17441 0.81411 0.76840 0.29550 0.81365 0.94684 0.80493 -0.10163 -0.22347 0.19874 1.17445 0.81437 0.79046 0.12835 0.84517 0.86064 0.79162 0.13600 0.03261 0.14857 1.17445 0.81389 0.73787 0.73581 0.94317 0.72218 0.87644 0.12047 -0.04191 0.27232 1.17435 0.81409 0.75375 0.54457 0.95026 0.90721 0.76769 0.05313 0.10968 0.23494 1.17429 0.81409 0.74340 0.54992 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0.277755 -0.354688 -0.309663 -0.441337 -0.344800 -0.221386 -0.221156 -0.042518 -0.190972 -0.243558 -0.260049 0.295705 0.301283 0.312911 0.246729 0.311220 0.255918 0.233199 0.232851 0.236901 0.258157 0.00000 -8.51764758e-01 2.48968186e-01 1.55533683e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1650 0.6328 0.0000 2.2556 -113.5177 -113.0047 -124.6931 -4.0041 0.0007 -0.0015 3.5542 4.0671 -7.6213 -4.0041 0.0007 -0.0015 -205.2182 -105.3645 0.0168 -14.8952 -109.1954 0.0229 -16.6389 -28.3196 0.0095 0.0052 -9994.0519 -1578.6602 -133.6190 -351.1080 0.3142 -48.7111 0.1321 0.3035 0.1628 -1954.7297 -1918.2269 -312.9654 0.0285 0.0863 -23.8038 0 -1605.1996425 7.409E-9 1.443E-4 2.6424343,3.0237962,-5.6662305,-2.9769867,0.0005241,-0.0011448 C01 [X(C13H10Cl2N2O1)] -0.8517648 0.2489682 0.0000156 @ 0.000003083 0.000076924 0.000000225 -0.000076181 -0.000081764 0.000000033 -0.000143907 0.000494471 0.000004026 -0.000310637 0.000199147 0.000001480 0.000121106 0.000236580 0.000002625 0.000056723 -0.000061538 0.000000961 0.000037641 0.000031630 -0.000000240 0.000027942 -0.000835558 -0.000009790 0.000209850 0.000072474 -0.000000719 0.000236481 0.000054338 0.000000691 -0.000279517 -0.000053049 0.000000316 -0.000104717 0.000005569 0.000000066 -0.000102367 -0.000002529 0.000000219 0.000038307 -0.000126505 -0.000000046 0.000388953 0.000287660 -0.000000026 0.000066452 -0.000154450 0.000000056 -0.000163960 0.000058316 0.000000027 -0.000060705 -0.000046154 -0.000000213 -0.000031669 -0.000064975 0.000000500 0.000059270 -0.000052054 0.000000400 -0.000021518 -0.000029677 -0.000000509 -0.000000815 0.000053228 0.000000000 0.000039000 0.000009510 0.000000039 -0.000017081 0.000017291 0.000000057 -0.000001082 -0.000031313 -0.000000161 0.000007385 -0.000007514 -0.000000005 -0.000030582 -0.000032063 -0.000000105 0.000052545 -0.000017995 0.000000093 271.05789999999985 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000238900 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.05789999999985 0 1 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31891.inp" -scrdir="/scratch/" chk=000238900-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 000238900 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000829 0.000144 0.003026 0.001113 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.196163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.5984280552 216 496 216 72 72 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 28 28 28 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 0 271.05789999999985 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.258830 0.000000 5.348097 7.088647 0.000000 3.007213 7.451213 2.361929 0.000000 4.838100 5.193426 2.360199 2.326388 0.000000 2.818219 8.856677 2.978228 1.413823 3.694999 0.000000 6.241595 4.110830 2.983057 3.703054 1.421230 5.017829 0.000000 4.375720 6.548752 1.264663 1.405953 1.406241 2.528081 2.536846 0.000000 1.844293 9.729949 4.385711 2.439174 4.737603 1.423116 6.135392 3.781018 0.000000 4.131505 9.617446 2.904254 2.507561 4.443729 1.423408 5.576869 3.068965 2.429714 0.000000 6.830743 2.780809 4.383248 4.713575 2.420016 6.105455 1.423089 3.768454 7.061837 6.836810 0.000000 7.263927 4.637068 2.899394 4.442025 2.505880 5.566831 1.421305 3.067617 6.848456 5.783863 2.460006 0.000000 2.796783 11.119102 5.394771 3.747010 6.071623 2.482709 7.445416 5.001599 1.401781 2.838972 8.430521 8.049468 0.000000 4.628612 11.020967 4.261104 3.777897 5.838100 2.456476 6.986525 4.474803 2.784353 1.409663 8.240179 7.157746 2.440681 0.000000 8.233593 1.826870 5.355377 6.032850 3.708220 7.398495 2.436268 4.963499 8.419020 8.013003 1.403002 2.810274 9.772426 9.422665 0.000000 8.596587 4.101484 4.260550 5.834976 3.770988 6.977236 2.442164 4.473169 8.252000 7.161698 2.814761 1.410444 9.459836 8.519125 2.411134 0.000000 4.117194 11.715344 5.343023 4.272277 6.539791 2.860246 7.816965 5.283479 2.424616 2.460076 8.957237 8.185070 1.414022 1.412952 10.227448 9.579678 0.000000 9.054137 2.797128 5.347012 6.541307 4.272053 7.811622 2.852747 5.287245 8.979194 8.192594 2.464271 2.470226 10.268499 9.584488 1.407003 1.414088 10.543136 0.000000 2.396503 7.219270 3.256255 1.025466 2.453350 2.053788 3.869039 2.102169 2.526870 3.373095 4.606751 4.869687 3.927690 4.510048 5.993219 6.200953 4.743296 6.707051 0.000000 4.332432 5.111597 3.243547 2.432536 1.022448 3.840977 2.069357 2.087522 4.618530 4.851720 2.510298 3.378333 6.010180 6.186464 3.909332 4.511459 6.687172 4.755340 2.114696 0.000000 4.982673 9.195153 2.173118 2.742374 4.162939 2.164806 5.088469 2.761921 3.416017 1.091221 6.441285 5.056886 3.930117 2.187846 7.500703 6.383661 3.454729 7.515905 3.742960 4.779749 0.000000 6.371142 2.891653 4.907577 4.700711 2.643610 6.113968 2.197571 4.047836 6.881165 7.038927 1.095835 3.459785 8.278934 8.409261 2.169178 3.910447 8.966949 3.448201 4.357006 2.283239 6.806537 0.000000 7.146323 5.727396 2.182370 4.177456 2.755475 5.094110 2.175768 2.776744 6.461343 5.070112 3.445127 1.090393 7.551107 6.390367 3.900645 2.186005 7.520335 3.460479 4.811730 3.756422 4.227155 4.359634 0.000000 2.903627 11.811934 6.424676 4.605330 6.896686 3.464022 8.299573 5.932473 2.166192 3.932379 9.189989 8.998571 1.093585 3.441208 10.560842 10.405578 2.189874 11.145047 4.597042 6.711621 5.023432 8.935392 8.558012 0.000000 5.723646 11.666168 4.681428 4.664189 6.544729 3.440760 7.573243 5.144332 3.879374 2.162235 8.895531 7.554847 3.434319 1.095041 9.997259 8.857397 2.176544 10.019278 5.480923 7.008130 2.508589 9.167984 6.680239 4.351587 0.000000 9.421453 4.964928 4.691291 6.551055 4.663576 7.575058 3.431474 5.151588 8.913284 7.570927 3.909991 2.164925 10.045317 8.868437 3.405307 1.095231 10.025567 2.168259 7.030205 5.485938 6.687664 5.005671 2.508938 11.036187 9.079807 0.000000 4.971644 12.809197 6.356822 5.366309 7.631261 3.954480 8.898303 6.362333 3.417136 3.452913 10.049582 9.225209 2.174874 2.186809 11.314028 10.610880 1.094235 11.604853 5.815217 7.778669 4.363635 10.059423 8.520568 2.522051 2.520636 11.015971 0.000000 10.136510 2.935069 6.362459 7.631954 5.364540 8.892916 3.945567 6.365985 10.070389 9.234212 3.451844 3.463699 11.354765 10.616962 2.181031 2.193659 11.605438 1.092841 7.796540 5.824987 8.518975 4.344149 4.369817 12.236421 11.011524 2.517544 12.660713 0.000000 C13H10Cl2N2O 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 0 271.05789999999985 AuxInfo=1/0/N:17,14,16,18,12,13,10,11,15,7,9,6,8,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:28ClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s6;s7;s7;s9;s10;s2s11;s12;s13s14;s15s16;s4;s5;s10;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8227291 0.1216451 0.1059760 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= 9316 NPrTT= 46766 LenC2= 7620 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1604.82275529474 -1604.28097621426 0.541779080480 -1604.88370051036 -0.602724296104 -1605.15705958887 -0.273359078508 -1605.18049553842 -0.023435949547 -1605.19789200088 -0.017396462462 -1605.19949288246 -0.001600881580 -1605.19957731253 -0.000084430070 -1605.19959642879 -0.000019116259 -1605.19963165160 -0.000035222809 -1605.19962914591 0.000002505687 -1605.19963243882 -0.000003292909 -1605.19963240804 0.000000030777 -1605.19963245627 -0.000000048229 -1605.19963245922 -0.000000002952 -1605.19963245964 -0.000000000414 -1605.19963245966 -0.000000000027 -1605.19963245967 -0.000000000002 -1605.19963246 18 1.599238179873e+03 -6.492237176480e+03 1.932200936092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752424. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 6.40D+02 1.89D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 1.19D+02 2.85D+00. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 6.07D-01 8.58D-02. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 6.29D-04 2.70D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 1.81D-07 4.86D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 1.82D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 2.40D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.815 -12.818 193.601 0.001 -0.001 65.720 503.129 -27.284 421.743 0.003 -0.004 94.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1599.300S 2018-01-11T00:24:29.000+01:00 -100.72650 -100.70596 -18.75517 -14.06263 -14.06128 -10.05657 -9.98153 -9.98005 -9.97605 -9.97427 -9.93076 -9.92890 -9.92212 -9.92120 -9.92058 -9.92025 -9.91701 -9.91169 -9.20545 -9.18499 -7.03076 -7.01790 -7.01721 -7.01075 -6.99700 -6.99671 -0.98688 -0.89634 -0.87920 -0.81664 -0.80906 -0.77365 -0.76175 -0.71116 -0.68886 -0.68112 -0.67207 -0.61818 -0.58207 -0.57648 -0.55920 -0.53712 -0.51925 -0.50704 -0.48451 -0.45811 -0.44652 -0.42698 -0.42229 -0.41945 -0.40766 -0.40342 -0.39564 -0.39151 -0.37607 -0.37548 -0.35610 -0.34497 -0.34279 -0.32917 -0.32550 -0.31629 -0.30395 -0.29583 -0.28894 -0.27470 -0.27256 -0.23686 -0.23390 -0.23019 -0.21926 -0.20223 -0.06696 -0.05395 -0.05203 -0.04035 -0.03915 -0.02074 0.00245 0.01479 0.08082 0.08825 0.09120 0.09821 0.10629 0.11878 0.12608 0.13141 0.13707 0.14282 0.14590 0.16126 0.16987 0.19400 0.19583 0.20116 0.21959 0.22785 0.23701 0.24124 0.25749 0.26305 0.26765 0.27648 0.27990 0.28287 0.28930 0.29910 0.31867 0.31980 0.32425 0.32706 0.33501 0.34332 0.34844 0.35256 0.35405 0.36071 0.36871 0.37041 0.38034 0.38498 0.38839 0.39541 0.39902 0.40036 0.41076 0.41328 0.41631 0.42968 0.43392 0.44908 0.46296 0.47670 0.48437 0.49018 0.50436 0.52084 0.54022 0.54175 0.56655 0.58818 0.59105 0.59828 0.60204 0.60762 0.61538 0.63110 0.65248 0.66931 0.67218 0.68130 0.69508 0.69636 0.71773 0.73528 0.77015 0.77090 0.79232 0.80381 0.81538 0.85694 0.88459 0.89522 0.90079 0.91046 0.91698 0.95146 0.96601 0.98361 1.00106 1.00995 1.01857 1.02505 1.07540 1.09573 1.09995 1.13123 1.15426 1.17316 1.19187 1.23539 1.26997 1.28500 1.36171 1.37009 1.43596 1.47592 1.50070 1.72042 5.85521 5.87198 5.89149 5.90456 5.90670 5.91138 8.79841 8.83141 22.23835 22.29424 22.39168 22.51563 22.52282 22.54855 22.56115 22.62842 22.62961 22.65448 22.66670 22.75542 22.76122 31.45366 31.50868 41.53871 217.69967 217.73614 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 Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H H H -0.079723 -0.067388 -0.282096 -0.493681 -0.506709 0.588553 0.508561 0.277772 -0.354700 -0.309670 -0.441339 -0.344787 -0.221382 -0.221162 -0.042518 -0.190975 -0.243561 -0.260057 0.295701 0.301289 0.312912 0.246724 0.311212 0.255915 0.233196 0.232852 0.236902 0.258157 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 Cl Cl O N N C C C C C C C C C C C C C -0.079723 -0.067388 -0.282096 -0.197980 -0.205419 0.588553 0.508561 0.277772 -0.354700 0.003242 -0.194615 -0.033575 0.034533 0.012035 -0.042518 0.041877 -0.006658 -0.001901 0.00000 8.48262238e-01 2.60798305e-01 -2.00651750e-05 3.14815003e+02 -1.28179383e+01 1.93601445e+02 1.22302773e-03 -9.91695442e-04 6.57200239e+01 -0.0009 -0.0002 0.0016 2.9380 6.4489 11.2896 20.9497 36.0003 56.9044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7941 35.7296 56.8914 71.2984 86.5531 143.7123 154.6473 169.5112 182.4582 231.5394 260.8763 264.6161 285.0635 362.4908 367.4752 409.6459 426.9554 433.1468 437.4746 483.3198 525.0030 543.8568 576.9322 625.4867 657.7485 660.9462 684.4654 686.4527 703.3331 718.5764 759.8562 775.0096 788.7826 820.1962 857.1675 871.8963 889.1512 911.3363 948.5858 977.9459 991.9205 995.4816 999.7585 1016.0878 1043.0525 1073.9119 1096.9491 1128.1779 1172.3363 1178.5599 1188.2732 1241.8577 1256.1064 1302.5123 1315.4526 1365.2214 1374.3687 1413.8616 1430.7271 1460.8416 1474.9766 1513.6829 1523.7388 1579.9561 1587.8568 1614.0384 1616.8092 1655.6989 3137.8657 3143.6677 3147.0805 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