Gaussian 09 GINC-KIMIK2078 CBGUSER 000283832 EM64L-G09RevD.01 26-Mar-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 241.63089999999988 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9886.inp" -scrdir="/scratch/" chk=000283832.chk nprocshared=4 mem=3GB #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 000283832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 10 4 6 4 5 7 10 11 13 8 9 8 19 20 14 15 12 12 21 22 23 24 25 16 26 17 27 18 28 18 29 30 1.7139 1.3896 1.3316 1.4254 1.4379 1.4317 1.4347 1.3796 1.4939 1.4389 1.487 1.3699 1.0906 1.0879 1.4018 1.4018 1.3729 1.4211 1.0896 1.0913 1.099 1.0999 1.0999 1.3977 1.089 1.3977 1.089 1.3988 1.0888 1.3988 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 5 2 2 3 3 3 11 2 2 8 3 3 8 6 6 7 6 6 14 1 1 4 5 5 12 10 10 11 5 5 5 23 23 24 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 5 7 7 3 10 10 11 13 13 8 9 9 8 19 19 7 20 20 14 15 15 4 12 12 12 21 21 11 22 22 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 118.4943 119.3418 117.1291 123.5291 122.3688 118.7037 118.9276 119.5951 120.0273 120.3776 122.7877 118.1173 119.095 120.283 119.132 120.585 118.9373 118.9965 122.0662 119.7821 119.7805 120.4355 119.2297 119.9151 120.8552 121.3399 120.6888 117.9712 119.9404 120.9501 119.1095 112.5793 111.4464 111.4414 106.6666 106.6683 107.7337 119.5808 120.0803 120.3355 119.5808 120.0809 120.335 120.1733 119.8164 120.0096 120.1733 119.8168 120.0092 120.0536 119.9729 119.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 13 13 3 3 3 11 11 11 2 2 9 9 2 2 8 8 3 3 19 19 6 6 15 15 6 6 14 14 1 1 4 4 5 5 21 21 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 6 6 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 10 8 9 2 10 2 10 11 13 11 13 8 19 8 19 1 12 1 12 12 21 12 21 23 24 25 23 24 25 7 20 7 20 14 15 14 15 6 20 6 20 16 26 16 26 17 27 17 27 11 22 11 22 10 22 10 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -0.0017 179.9978 -0.0001 179.9998 -179.9989 0.0017 0.0022 -179.9972 -0.0035 179.9999 179.9953 -0.0013 -0.0011 179.9986 -179.9999 -0.0002 0.0014 -179.9985 -179.9992 0.0009 0.0027 -179.9973 179.9993 -0.0007 -179.948 -60.1416 60.247 0.0554 119.8617 -119.7497 0.0011 -179.9991 -179.9987 0.0011 -90.1591 90.3439 89.8408 -89.6562 -0.0005 179.9997 179.9998 0.0 -178.9339 1.7395 0.5598 -178.7668 178.9347 -1.7375 -0.559 178.7688 179.9984 -0.001 -0.0018 179.9989 -0.0001 179.9993 180.0 -0.0007 -0.1509 -179.8383 179.1739 -0.5135 0.1492 179.8374 -179.1768 0.5114 -0.2553 -179.9336 179.4315 -0.2468 0.2562 179.9344 -179.4314 0.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8233 LenP2D= 26903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.63D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00765 0.01484 0.01512 0.01669 0.01693 0.01759 0.01873 0.01928 0.01971 0.01997 0.02039 0.02075 0.02086 0.02095 0.02102 0.02106 0.02109 0.02116 0.02121 0.02133 0.02160 0.02239 0.02508 0.03232 0.07081 0.07250 0.12081 0.13131 0.13903 0.15728 0.15981 0.15995 0.16000 0.16003 0.16007 0.16021 0.16052 0.16117 0.16616 0.19760 0.21888 0.21997 0.22509 0.22759 0.23902 0.23952 0.24667 0.24996 0.25029 0.25332 0.28492 0.31873 0.33458 0.33691 0.33720 0.33834 0.34510 0.34627 0.34744 0.34790 0.34898 0.34950 0.34965 0.35005 0.35065 0.35191 0.38211 0.38803 0.38923 0.39512 0.40361 0.40767 0.41691 0.42570 0.44502 0.45824 0.45970 0.46540 0.47354 0.47928 0.50114 0.51518 0.57069 RFO step: Lambda=-1.21414845D-08. 1 2 0.00052569 0.00000017 0.00000012 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.42848 2.59889 2.56194 2.74818 2.72312 2.71017 2.71591 2.64658 2.86831 2.72116 2.82052 2.63011 2.06851 2.06491 2.68947 2.68736 2.62984 2.70000 2.07055 2.06716 2.08344 2.09125 2.09131 2.66150 2.06744 2.66690 2.06923 2.67559 2.07063 2.67162 2.07067 2.07072 2.09278 2.11274 2.02123 2.14921 2.14423 2.08790 2.05105 2.06344 2.11351 2.10624 2.10987 2.03730 2.13602 2.10729 2.08569 2.09020 2.09097 2.10346 2.08876 2.07887 2.13593 2.06839 2.08444 2.07912 2.11962 2.12699 2.08761 2.06859 2.09254 2.09442 2.09623 1.93291 1.95066 1.95074 1.87767 1.87759 1.87065 2.10717 2.05517 2.12085 2.10663 2.10830 2.06825 2.09974 2.08967 2.09378 2.09927 2.08923 2.09469 2.08518 2.10012 2.09788 0.00059 -3.14077 -0.00074 3.14092 3.14142 -0.00040 -0.00001 3.14135 0.00005 3.14159 3.14147 -0.00018 -0.00043 3.14090 3.14133 -0.00053 0.00080 -3.14131 -3.14057 0.00051 0.00022 -3.14132 -3.14132 0.00032 -3.14076 -1.04745 1.04916 0.00078 2.09409 -2.09249 0.00030 -3.14044 -3.14135 0.00109 0.00791 -3.13343 -3.13362 0.00823 0.00030 3.14104 -3.14103 -0.00028 3.14148 -0.00044 -0.00036 3.14091 3.14150 0.00067 0.00017 -3.14066 3.14083 -0.00058 -0.00026 3.14152 -0.00012 3.14129 3.14142 -0.00035 0.00014 3.14154 -3.14112 0.00028 0.00024 -3.14117 3.14109 -0.00033 0.00027 -3.14145 -3.14112 0.00034 -0.00046 3.14126 3.14095 -0.00050 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 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0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00007 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00006 0.00015 0.00025 -0.00018 -0.00008 -0.00019 -0.00009 0.00005 0.00007 0.00006 0.00009 0.00015 0.00006 0.00013 0.00005 0.00014 0.00015 0.00005 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00038 0.00038 0.00038 0.00041 0.00040 0.00040 -0.00019 -0.00025 -0.00030 -0.00036 -0.00082 -0.00076 -0.00072 -0.00066 0.00003 0.00009 0.00011 0.00018 0.00003 0.00008 -0.00002 0.00002 -0.00005 -0.00013 0.00001 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00010 0.00007 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00003 3.42848 2.59894 2.56191 2.74815 2.72311 2.71020 2.71588 2.64660 2.86832 2.72120 2.82056 2.63008 2.06851 2.06489 2.68943 2.68739 2.62986 2.69999 2.07056 2.06716 2.08344 2.09125 2.09131 2.66151 2.06744 2.66689 2.06922 2.67558 2.07063 2.67162 2.07067 2.07072 2.09277 2.11275 2.02125 2.14919 2.14422 2.08791 2.05105 2.06343 2.11353 2.10622 2.10989 2.03723 2.13607 2.10728 2.08567 2.09024 2.09096 2.10343 2.08879 2.07884 2.13598 2.06836 2.08445 2.07910 2.11963 2.12699 2.08759 2.06861 2.09252 2.09442 2.09624 1.93290 1.95068 1.95072 1.87766 1.87761 1.87064 2.10718 2.05521 2.12079 2.10665 2.10833 2.06821 2.09975 2.08964 2.09379 2.09927 2.08923 2.09469 2.08517 2.10013 2.09789 0.00064 -3.14082 -0.00058 3.14117 3.14124 -0.00048 -0.00020 3.14126 0.00010 -3.14153 3.14153 -0.00009 -0.00027 3.14096 3.14147 -0.00048 0.00094 -3.14116 -3.14053 0.00056 0.00023 -3.14131 -3.14133 0.00032 -3.14038 -1.04707 1.04954 0.00118 2.09449 -2.09209 0.00011 -3.14069 3.14154 0.00073 0.00709 -3.13419 -3.13434 0.00757 0.00032 3.14113 -3.14092 -0.00010 3.14151 -0.00036 -0.00038 3.14093 3.14146 0.00054 0.00018 -3.14074 3.14083 -0.00058 -0.00026 3.14151 -0.00015 3.14126 3.14138 -0.00039 0.00015 3.14157 -3.14115 0.00027 0.00026 -3.14118 3.14119 -0.00025 0.00029 -3.14147 -3.14113 0.00030 -0.00050 3.14126 3.14095 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.002287 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.402410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 10 4 6 4 5 7 10 11 13 8 9 8 19 20 14 15 12 12 21 22 23 24 25 16 26 17 27 18 28 18 29 30 1.8143 1.3753 1.3557 1.4543 1.441 1.4342 1.4372 1.4005 1.5178 1.44 1.4926 1.3918 1.0946 1.0927 1.4232 1.4221 1.3917 1.4288 1.0957 1.0939 1.1025 1.1066 1.1067 1.4084 1.094 1.4113 1.095 1.4159 1.0957 1.4138 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 5 2 2 3 3 3 11 2 2 8 3 3 8 6 6 7 6 6 14 1 1 4 5 5 12 10 10 11 5 5 5 23 23 24 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 5 7 7 3 10 10 11 13 13 8 9 9 8 19 19 7 20 20 14 15 15 4 12 12 12 21 21 11 22 22 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 119.9073 121.0512 115.808 123.1408 122.8556 119.628 117.5164 118.2262 121.0951 120.6787 120.8866 116.7287 122.3848 120.739 119.5013 119.7597 119.8035 120.5196 119.6769 119.1102 122.38 118.5098 119.4298 119.1249 121.4453 121.8675 119.611 118.5215 119.8935 120.0015 120.105 110.7477 111.7646 111.7691 107.5823 107.5777 107.1801 120.7317 117.7528 121.5155 120.7012 120.7967 118.5021 120.3062 119.7292 119.9646 120.2791 119.704 120.0169 119.472 120.3283 120.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 13 13 3 3 3 11 11 11 2 2 9 9 2 2 8 8 3 3 19 19 6 6 15 15 6 6 14 14 1 1 4 4 5 5 21 21 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 6 6 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 10 8 9 2 10 2 10 11 13 11 13 8 19 8 19 1 12 1 12 12 21 12 21 23 24 25 23 24 25 7 20 7 20 14 15 14 15 6 20 6 20 16 26 16 26 17 27 17 27 11 22 11 22 10 22 10 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 0.034 -179.9526 -0.0422 179.9612 179.9901 -0.023 -0.0006 179.9863 0.0028 -180.0003 179.9927 -0.0103 -0.0244 179.9603 179.9852 -0.0302 0.0457 -179.9836 -179.9416 0.0291 0.0127 -179.9846 -179.9842 0.0185 -179.9523 -60.0142 60.1124 0.0445 119.9826 -119.8907 0.0173 -179.934 180.0137 0.0625 0.4531 -179.5322 -179.5435 0.4713 0.0169 179.9685 -179.9677 -0.0161 179.9936 -0.0249 -0.0206 179.9609 179.9949 0.0385 0.0096 -179.9468 179.9561 -0.0334 -0.0147 179.9958 -0.0071 179.9824 179.9902 -0.0203 0.0081 179.9967 -179.9727 0.0159 0.014 -179.9761 179.9714 -0.0186 0.0157 -179.992 -179.9729 0.0194 -0.0266 179.9811 179.9634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.951988 0.000000 4.036438 2.466473 0.000000 2.719758 1.389607 1.425369 0.000000 4.537812 3.761710 1.437920 2.471425 0.000000 4.279803 1.331551 2.788149 2.338700 4.224071 0.000000 5.154625 2.823936 1.431657 2.437697 2.528130 2.419627 0.000000 5.261924 2.432833 2.429852 2.773734 3.765532 1.438926 1.369884 0.000000 5.081061 2.418819 4.275184 3.698637 5.710969 1.487049 3.771076 2.522455 0.000000 1.713892 2.429871 2.463378 1.434668 2.823931 3.641899 3.752972 4.208402 4.847518 0.000000 4.001006 4.206978 2.435202 2.818028 1.379571 5.006280 3.767608 4.864178 6.453383 2.419138 0.000000 2.677577 3.690889 2.829104 2.442059 2.441781 4.779699 4.259283 5.052293 6.095885 1.372940 1.421141 0.000000 6.031567 5.005478 2.539509 3.840282 1.493872 5.181871 2.977940 4.347574 6.638670 4.317724 2.493843 3.811002 0.000000 5.688221 3.281493 5.118128 4.531281 6.521697 2.499408 4.596753 3.371104 1.401773 5.595323 7.240165 6.846860 7.424747 0.000000 5.690859 3.282880 5.118112 4.532286 6.521739 2.499392 4.595676 3.369624 1.401777 5.596997 7.240843 6.848247 7.424135 2.433256 0.000000 6.748845 4.540884 6.483192 5.853911 7.898411 3.780397 5.907823 4.616008 2.419290 6.855889 8.604081 8.149325 8.787677 1.397712 2.801883 0.000000 6.751047 4.541874 6.483177 5.854679 7.898442 3.780384 5.906989 4.614934 2.419290 6.857241 8.604643 8.150477 8.787162 2.801883 1.397709 2.423483 0.000000 7.223611 5.055552 7.067678 6.414773 8.503748 4.279726 6.463676 5.125412 2.792786 7.407809 9.211360 8.729400 9.394815 2.423978 2.423979 1.398819 1.398823 0.000000 6.142664 3.914561 2.181594 3.429179 2.767802 3.420788 1.090625 2.141593 4.661149 4.637908 4.135939 4.914373 2.623450 5.422678 5.421086 6.685324 6.684041 7.233221 0.000000 6.294834 3.392787 3.432764 3.860176 4.676264 2.184461 2.154683 1.087943 2.711806 5.294675 5.859633 6.126822 5.023284 3.398307 3.395765 4.454509 4.452584 4.896115 2.502458 0.000000 4.836171 5.295665 3.432923 3.907197 2.150565 6.080484 4.671434 5.853583 7.535668 3.388563 1.089632 2.158596 2.714030 8.311043 8.311662 9.681101 9.681624 10.298701 4.866455 6.807838 0.000000 2.842579 4.576808 3.920149 3.439052 3.416288 5.751198 5.350572 6.119077 6.995381 2.148734 2.172458 1.091312 4.665898 7.706164 7.707865 8.967281 8.968728 9.537260 5.988183 7.198997 2.463126 0.000000 6.522624 5.901605 3.471532 4.638797 2.167995 6.202141 4.066211 5.433789 7.674424 4.839554 2.619372 4.039351 1.098999 8.453037 8.452862 9.827330 9.827179 10.446666 3.705785 6.122219 2.372238 4.695187 0.000000 6.519775 5.230866 2.858352 4.199118 2.154765 5.239783 2.961379 4.270838 6.638474 4.833427 3.225692 4.458343 1.099910 7.257815 7.548695 8.612979 8.858501 9.331129 2.419872 4.816545 3.478500 5.340293 1.763795 0.000000 6.519678 5.231540 2.858990 4.199517 2.154709 5.240822 2.962694 4.272166 6.639592 4.833328 3.225003 4.457802 1.099919 7.550875 7.257848 8.860570 8.613234 9.332333 2.421536 4.818053 3.477409 5.339528 1.763822 1.776690 0.000000 5.594764 3.333551 4.923445 4.399759 6.245363 2.708915 4.474910 3.428740 2.163602 5.415121 6.939916 6.587369 7.124901 1.089014 3.418986 2.162658 3.890810 3.412562 5.266839 3.552021 7.976491 7.435152 8.117831 6.848055 7.387846 0.000000 5.599551 3.335991 4.923424 4.401611 6.245449 2.708894 4.472945 3.426152 2.163608 5.418212 6.941184 6.589946 7.123774 3.418985 1.089010 3.890807 2.162646 3.412555 5.263924 3.547690 7.977650 7.438303 8.117512 7.384877 6.847055 4.316650 0.000000 7.406515 5.354903 7.241608 6.620993 8.623097 4.654352 6.672974 5.425987 3.406527 7.570624 9.309498 8.844039 9.491716 2.156974 3.890686 1.088821 3.410033 2.160030 7.411282 5.229713 10.370332 9.632432 10.517605 9.228036 9.635059 2.489138 4.979579 0.000000 7.410087 5.356401 7.241590 6.622207 8.623154 4.654337 6.671668 5.424367 3.406530 7.572806 9.310428 8.845932 9.490875 3.890686 2.156975 3.410030 1.088821 2.160029 7.409230 5.226803 10.371208 9.634832 10.517361 9.632436 9.227678 4.979583 2.489129 4.308998 0.000000 8.165925 6.120902 8.156155 7.488746 9.592285 5.368252 7.532922 6.184945 3.881324 8.445779 10.291436 9.779862 10.474311 3.409532 3.409531 2.159404 2.159406 1.088538 8.274538 5.888412 11.379596 10.562432 11.529867 10.394932 10.396155 4.311039 4.311030 2.487212 2.487208 0.000000 0.7123115 0.2249788 0.1822084 -9.92870 -9.92664 -9.92445 -9.91870 -9.91629 -9.91351 -9.91127 -9.90300 -9.90299 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7.397090 9.280844 8.750354 9.569612 2.449654 2.449972 1.415863 1.413758 0.000000 6.259019 3.922526 2.191141 3.450959 2.772644 3.444679 1.094608 2.155839 4.721675 4.653680 4.158509 4.937285 2.653758 5.946313 5.077687 7.175952 6.477453 7.410460 0.000000 6.404626 3.416232 3.444996 3.873479 4.678069 2.205820 2.153374 1.092703 2.812462 5.310664 5.874440 6.148884 5.038832 4.221862 2.713882 5.196496 4.070610 5.143335 2.476122 0.000000 4.948638 5.323544 3.438137 3.948904 2.162961 6.139961 4.681972 5.886220 7.588513 3.421167 1.095690 2.176455 2.739155 8.110469 8.651112 9.515242 9.982357 10.375550 4.888539 6.821130 0.000000 2.892791 4.587365 3.930774 3.457067 3.455831 5.795415 5.362856 6.142319 7.011660 2.157704 2.192235 1.093892 4.728413 7.090893 8.314121 8.415040 9.470380 9.522075 6.017026 7.221051 2.500693 0.000000 6.648048 5.936922 3.488060 4.689534 2.169105 6.270185 4.094753 5.484274 7.755220 4.871315 2.628714 4.056542 1.102511 8.637280 8.500065 10.021870 9.906600 10.601426 3.746951 6.141002 2.364762 4.725146 0.000000 6.690942 5.296886 2.907406 4.282417 2.184982 5.326771 3.006497 4.335145 6.746082 4.903230 3.275437 4.518997 1.106641 7.783014 7.313815 9.110527 8.715965 9.532025 2.459526 4.837089 3.511327 5.410286 1.782498 0.000000 6.691585 5.297594 2.908138 4.282948 2.185062 5.327972 3.007714 4.336546 6.747486 4.903497 3.274984 4.518820 1.106671 7.781980 7.317900 9.109869 8.719674 9.533485 2.460527 4.838388 3.510347 5.409987 1.782470 1.781253 0.000000 3.723322 2.392778 4.876417 3.674882 6.168373 2.679894 5.002640 4.117652 2.161606 4.230315 6.445072 5.621899 7.453093 1.094042 3.426125 2.188932 3.915945 3.450502 6.061521 4.729582 7.520148 6.248174 8.324188 7.645448 7.642507 0.000000 7.101920 4.135338 5.136752 5.100724 6.499117 2.800359 4.053370 2.707998 2.194508 6.464719 7.555361 7.552097 7.028919 3.447863 1.094990 3.916692 2.159973 3.430861 4.508372 2.033700 8.574874 8.557354 8.126868 6.832630 6.839261 4.341148 0.000000 5.999079 4.831794 7.269158 6.167526 8.621415 4.684596 7.134561 5.985692 3.450702 6.739879 8.965187 8.130648 9.826429 2.171359 3.917694 1.095729 3.438236 2.180603 8.107911 6.237582 10.042866 8.700281 10.752351 9.934913 9.932944 2.523735 5.012415 0.000000 8.496693 5.865540 7.409858 7.078588 8.822960 4.725247 6.465992 5.083256 3.451458 8.296807 9.757665 9.535303 9.467881 3.917920 2.173673 3.438944 1.095749 2.179288 6.982643 4.509965 10.817941 10.451825 10.559198 9.282556 9.287821 5.011637 2.476767 4.346707 0.000000 8.081067 6.145655 8.275313 7.512257 9.711672 5.438055 7.703197 6.348644 3.945939 8.427491 10.360090 9.793062 10.661893 3.443105 3.443031 2.184545 2.181273 1.095778 8.472135 6.156606 11.455458 10.533641 11.696163 10.612102 10.613542 4.360532 4.331871 2.516460 2.513108 0.000000 0.6882537 0.2304625 0.1728399 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 47384 LenC2= 8199 LenP2D= 26770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.93D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.44351238678 -1130.51734988979 -0.073837503006 -1130.64492858280 -0.127578693013 -1130.15911115306 0.485817429737 -1130.65621920217 -0.497108049107 -1130.71310864219 -0.056889440019 -1130.71384205815 -0.000733415957 -1130.71387402102 -0.000031962870 -1130.71388032456 -0.000006303545 -1130.71396732032 -0.000086995758 -1130.71396705262 0.000000267704 -1130.71396761370 -0.000000561082 -1130.71396796382 -0.000000350125 -1130.71396799251 -0.000000028687 -1130.71396799332 -0.000000000804 -1130.71396799337 -0.000000000056 -1130.71396799340 -0.000000000029 -1130.71396799340 -0.000000000004 -1130.71396799 18 1.126775177993e+03 -5.194685794636e+03 1.665516175384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50168949e-01 1.44783155e+00 1.08104356e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018883684 -0.042914339 -0.000032457 0.010527414 -0.010524562 -0.000021230 0.008408839 0.003905660 0.000004169 -0.011502675 -0.008272800 -0.000007083 -0.004750817 0.010317135 0.000004421 -0.002741221 0.010178954 0.000011070 0.018644961 0.004946121 0.000001804 -0.015210349 -0.004869439 0.000010767 0.009846702 0.000190806 0.000000734 -0.000218411 0.028996314 0.000022268 0.004687781 -0.011162484 -0.000011031 0.016782829 0.000725490 0.000001689 0.006098242 0.009927726 0.000006772 0.002026616 0.000843439 -0.005150607 0.002022117 0.000876357 0.005142353 -0.005379922 -0.000919882 -0.009174892 -0.005388293 -0.000907349 0.009173040 -0.010497812 -0.001156241 0.000002350 0.000675821 0.002685071 0.000001994 -0.002466592 0.003118789 0.000000982 0.003628799 0.002124659 -0.000000224 -0.000376058 -0.002704785 -0.000002224 0.002324394 -0.002640376 -0.000001485 -0.001651323 0.003862235 -0.002744485 -0.001647891 0.003861138 0.002755306 0.002558418 0.000417526 -0.003469293 0.002559062 0.000423742 0.003475209 -0.002538780 -0.000379492 -0.004090562 -0.002539521 -0.000374813 0.004090722 -0.004998644 -0.000574601 -0.000000076 0.042914339 0.007957704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.73289507080 -1130.73290935963 -0.000014288826 -1130.73290939722 -0.000000037590 -1130.73290940139 -0.000000004171 -1130.73290941920 -0.000000017816 -1130.73290941983 -0.000000000632 -1130.73290941986 -0.000000000027 -1130.73290941986 0.000000000000 -1130.73290942 8 1.125965181676e+03 -5.169865070043e+03 1.653563682736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695731 -14.000107 -9.964836 -9.956856 -9.956733 -9.933185 -9.931851 -9.930444 -9.923578 -9.923031 -9.919789 -9.918824 -9.910923 -9.909439 -9.909090 -9.906102 -9.905771 -9.899765 -9.174600 -7.000550 -6.986827 -6.985897 -0.877745 -0.803273 -0.776965 -0.772357 -0.732362 -0.712162 -0.695355 -0.675355 -0.668836 -0.624611 -0.595710 -0.589582 -0.545719 -0.536770 -0.525711 -0.485906 -0.476485 -0.462903 -0.448352 -0.419447 -0.413059 -0.401447 -0.394907 -0.388264 -0.384790 -0.373442 -0.373028 -0.370558 -0.368366 -0.356224 -0.338942 -0.330960 -0.320149 -0.315365 -0.307837 -0.299405 -0.290166 -0.263426 -0.259240 -0.254954 -0.227307 -0.216293 -0.206733 -0.201530 -0.097265 -0.071955 -0.037713 -0.028722 -0.014832 -0.006243 0.035967 0.078241 0.082913 0.099515 0.101842 0.111402 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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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97476 1.00980 1.09179 0.91921 1.80003 1.78771 1.79969 0.22739 0.22860 0.22797 0.89024 0.73082 0.87987 0.89409 0.67769 0.92029 1.15970 0.83028 0.88204 0.76385 0.95925 1.08935 0.88733 -0.04500 0.23187 0.26539 1.17433 0.81380 0.75243 0.46894 0.92074 0.88662 0.80642 -0.16026 -0.09635 0.15689 1.17433 0.81377 0.76151 0.37406 0.87702 0.89821 0.81618 0.12615 -0.01485 0.16155 1.17439 0.81392 0.75579 0.39351 0.90431 0.88732 0.78702 -0.22240 -0.02196 0.16355 1.17441 0.81381 0.76870 0.41983 0.91856 0.86810 0.77591 -0.08722 0.10215 0.19152 1.17439 0.81392 0.75223 0.57770 0.93466 0.90681 0.76887 0.00188 0.15276 0.22096 1.17435 0.81398 0.75094 0.53181 0.93453 0.90085 0.78959 0.04015 0.13607 0.22417 1.17437 0.81382 0.75525 0.45553 0.89702 0.90285 0.80030 -0.11786 -0.17285 0.14764 1.17448 0.81379 0.74072 0.74933 0.92568 0.78868 0.82231 0.03879 0.01941 0.20767 1.17439 0.81404 0.75201 0.56044 0.93870 0.88409 0.78967 0.20544 0.11013 0.22414 1.17438 0.81405 0.75373 0.53239 0.91187 0.91027 0.79427 0.01083 0.12973 0.21302 1.17418 0.81429 0.72154 0.73751 0.91990 0.89475 0.92067 0.25008 0.18467 0.21505 1.17439 0.81398 0.75507 0.56311 0.94012 0.90339 0.76369 0.07156 0.16797 0.21156 1.17437 0.81400 0.75095 0.55922 0.92218 0.90636 0.78545 0.04528 0.18105 0.23580 1.17441 0.81411 0.75426 0.53469 0.91930 0.90742 0.77886 -0.02159 0.14257 0.22551 1.17441 0.81410 0.75345 0.53084 0.92253 0.90061 0.78335 0.06235 0.08506 0.22044 1.17443 0.81414 0.75730 0.53187 0.93923 0.88629 0.77147 0.14034 0.02200 0.20082 0.51669 0.23209 0.51694 0.25964 0.51564 0.24648 0.51137 0.23335 0.51144 0.25074 0.50774 0.25741 0.50772 0.25742 0.50911 0.19736 0.51971 0.26633 0.51584 0.25541 0.51624 0.25846 0.51578 0.25465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.027785 -0.024054 0.276441 0.012066 0.364546 0.054217 -0.304158 -0.296434 0.343926 -0.280870 -0.453048 -0.244535 -0.832642 -0.364847 -0.374680 -0.229552 -0.247123 -0.237905 0.251214 0.223418 0.237875 0.255282 0.237818 0.234850 0.234865 0.293534 0.213958 0.228753 0.225306 0.229565 0.00000 5.45190176e-01 1.35743054e+00 5.72941124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3857 3.4502 1.4563 3.9931 -87.0478 -105.3962 -115.9567 3.1528 -0.3049 4.7647 15.7524 -2.5960 -13.1565 3.1528 -0.3049 4.7647 -23.8422 62.7883 71.1981 -16.4700 15.2041 19.9632 -6.0838 17.0496 31.5916 -5.7921 -5188.0002 -1640.3333 -491.0390 28.3475 103.7343 42.9050 -316.8506 171.7896 -355.9389 -1183.5891 -1150.7229 -355.5731 -23.8490 54.7532 4.7258 0 -1130.7329094 7.55E-9 9.167E-6 11.711561,-1.9300507,-9.7815103,2.3440095,-0.2267171,3.5424304 C01 [X(C16H12Cl1N1)] 0.5451902 1.3574305 0.5729411 @ 0.000001258 0.000001907 0.000003515 -0.000031272 0.000013374 0.000005732 0.000006294 -0.000007056 -0.000007444 0.000021640 -0.000010594 -0.000002350 -0.000014502 -0.000000736 0.000003359 0.000019753 -0.000006168 -0.000009569 -0.000016591 0.000013537 -0.000000784 0.000023673 0.000012472 0.000005361 -0.000014069 -0.000031367 -0.000002575 -0.000016232 0.000004233 0.000004289 0.000008352 -0.000008391 0.000001677 0.000010235 -0.000007452 -0.000000416 0.000002141 -0.000001937 -0.000002571 0.000021259 0.000020991 0.000005266 -0.000002650 0.000008757 0.000001004 -0.000013135 0.000003780 0.000000207 0.000002071 0.000007273 0.000001039 -0.000003091 -0.000003029 0.000001331 0.000003507 -0.000002787 0.000000201 0.000010223 -0.000003863 -0.000007165 -0.000000824 -0.000000099 0.000002272 -0.000003644 -0.000002378 0.000002511 0.000000900 0.000001151 -0.000004544 0.000001494 -0.000000479 0.000001075 0.000002406 -0.000002480 0.000000692 -0.000006093 -0.000002434 0.000001244 -0.000015127 -0.000004021 -0.000002970 0.000001875 -0.000000066 0.000001713 -0.000000448 0.000004381 -0.000002192 0.000000596 0.000003482 0.000000092 241.63089999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000283832 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.63089999999988 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10905.inp" -scrdir="/scratch/" chk=000283832-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.025998 0.007725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.729362e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.6033409333 212 492 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033036 0.000000 4.152061 2.485235 0.000000 2.814163 1.375271 1.454272 0.000000 4.675886 3.791620 1.441014 2.520574 0.000000 4.380591 1.355720 2.840588 2.364023 4.280508 0.000000 5.258676 2.828025 1.434160 2.446985 2.528438 2.450070 0.000000 5.357182 2.432240 2.456498 2.780967 3.791864 1.439974 1.391793 0.000000 5.119514 2.426083 4.332393 3.706147 5.771374 1.492553 3.831875 2.569730 0.000000 1.814275 2.431290 2.472180 1.437196 2.861820 3.674946 3.755664 4.218108 4.854176 0.000000 4.110151 4.228457 2.438631 2.853532 1.400507 5.061282 3.777001 4.893789 6.500186 2.441324 0.000000 2.772372 3.709524 2.836929 2.467601 2.472999 4.831026 4.269018 5.077626 6.126586 1.391654 1.428778 0.000000 6.193444 5.061802 2.576743 3.915493 1.517842 5.261885 3.010596 4.402350 6.733621 4.379555 2.536628 3.863311 0.000000 4.731711 2.794893 5.149389 4.168085 6.536971 2.513970 4.963570 3.845492 1.423205 4.988685 7.017185 6.362186 7.684613 0.000000 6.537576 3.744152 5.258850 4.913551 6.684448 2.554102 4.416030 3.025435 1.422090 6.167343 7.586708 7.376374 7.424938 2.445388 0.000000 5.900777 4.203163 6.537140 5.575695 7.936127 3.815078 6.249016 5.029027 2.461247 6.348408 8.422864 7.732181 9.050853 1.408404 2.821970 0.000000 7.428595 4.887823 6.626184 6.154911 8.060552 3.843877 5.826429 4.436407 2.462383 7.312707 8.905149 8.587887 8.834229 2.822178 1.411262 2.443978 0.000000 7.163751 5.078443 7.180021 6.438322 8.616916 4.342313 6.619400 5.274899 2.850162 7.397090 9.280843 8.750354 9.569612 2.449653 2.449972 1.415862 1.413758 0.000000 6.259019 3.922526 2.191141 3.450960 2.772645 3.444678 1.094608 2.155839 4.721675 4.653680 4.158509 4.937285 2.653758 5.946313 5.077687 7.175952 6.477454 7.410460 0.000000 6.404626 3.416232 3.444997 3.873479 4.678070 2.205820 2.153375 1.092703 2.812461 5.310663 5.874440 6.148884 5.038833 4.221861 2.713881 5.196496 4.070610 5.143334 2.476122 0.000000 4.948638 5.323544 3.438138 3.948904 2.162961 6.139961 4.681972 5.886221 7.588513 3.421167 1.095691 2.176456 2.739155 8.110469 8.651112 9.515243 9.982357 10.375550 4.888539 6.821131 0.000000 2.892790 4.587364 3.930774 3.457067 3.455831 5.795415 5.362855 6.142318 7.011660 2.157704 2.192235 1.093892 4.728413 7.090892 8.314120 8.415040 9.470380 9.522074 6.017026 7.221051 2.500693 0.000000 6.648048 5.936922 3.488060 4.689534 2.169105 6.270185 4.094753 5.484274 7.755220 4.871315 2.628714 4.056542 1.102511 8.637280 8.500066 10.021871 9.906601 10.601426 3.746951 6.141002 2.364763 4.725146 0.000000 6.690941 5.296885 2.907405 4.282417 2.184982 5.326769 3.006496 4.335145 6.746081 4.903229 3.275436 4.518996 1.106640 7.783013 7.313815 9.110527 8.715965 9.532025 2.459525 4.837089 3.511327 5.410286 1.782498 0.000000 6.691585 5.297594 2.908138 4.282948 2.185062 5.327971 3.007714 4.336547 6.747486 4.903497 3.274984 4.518820 1.106672 7.781980 7.317901 9.109869 8.719674 9.533485 2.460528 4.838389 3.510347 5.409987 1.782470 1.781253 0.000000 3.723321 2.392778 4.876417 3.674881 6.168372 2.679894 5.002640 4.117652 2.161606 4.230315 6.445071 5.621898 7.453093 1.094042 3.426125 2.188933 3.915946 3.450502 6.061521 4.729582 7.520148 6.248173 8.324188 7.645448 7.642507 0.000000 7.101920 4.135338 5.136752 5.100724 6.499117 2.800359 4.053371 2.707998 2.194508 6.464719 7.555360 7.552097 7.028919 3.447862 1.094990 3.916692 2.159974 3.430860 4.508372 2.033699 8.574875 8.557354 8.126868 6.832630 6.839261 4.341148 0.000000 5.999079 4.831794 7.269158 6.167525 8.621415 4.684596 7.134561 5.985692 3.450703 6.739879 8.965186 8.130648 9.826429 2.171360 3.917693 1.095728 3.438236 2.180602 8.107912 6.237581 10.042866 8.700281 10.752351 9.934912 9.932944 2.523735 5.012415 0.000000 8.496693 5.865541 7.409857 7.078588 8.822960 4.725247 6.465993 5.083256 3.451458 8.296807 9.757664 9.535303 9.467881 3.917920 2.173673 3.438944 1.095749 2.179288 6.982643 4.509964 10.817941 10.451825 10.559198 9.282555 9.287822 5.011637 2.476767 4.346707 0.000000 8.081068 6.145655 8.275313 7.512257 9.711673 5.438055 7.703198 6.348644 3.945940 8.427491 10.360089 9.793062 10.661894 3.443105 3.443030 2.184545 2.181273 1.095779 8.472136 6.156606 11.455459 10.533641 11.696163 10.612102 10.613543 4.360533 4.331871 2.516460 2.513108 0.000000 C16H12ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.63089999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,7,12,8,5,9,3,10,6,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:30ClN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s3;s2;s3;s6s7;s6;s1s4;s5;s10s11;s5;s9;s9;s14;s15;s16s17;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6882538 0.2304626 0.1728399 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= 47384 LenC2= 8199 LenP2D= 26770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.93D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.48531792882 -1130.54930668891 -0.063988760083 -1130.66461144250 -0.115304753589 -1130.22316287883 0.441448563665 -1130.68172890137 -0.458566022536 -1130.73153764164 -0.049808740278 -1130.73276915998 -0.001231518337 -1130.73281356636 -0.000044406377 -1130.73282607197 -0.000012505615 -1130.73282851618 -0.000002444205 -1130.73294032214 -0.000111805966 -1130.73294063451 -0.000000312366 -1130.73294037405 0.000000260461 -1130.73294071359 -0.000000339538 -1130.73294072121 -0.000000007626 -1130.73294072165 -0.000000000434 -1130.73294072176 -0.000000000114 -1130.73294072179 -0.000000000025 -1130.73294072178 0.000000000004 -1130.73294072 19 1.125964879774e+03 -5.169864479483e+03 1.653563318053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 9.74D+02 1.92D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.51D+02 1.95D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.11D+00 1.64D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 8.56D-04 2.90D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.39D-07 2.92D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.34D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.02D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.921 2.622 212.418 -0.056 0.169 75.022 638.255 -12.677 468.669 -0.152 0.521 114.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1851.300S 2018-03-26T23:12:54.000+02:00 -100.69572 -14.00012 -9.96484 -9.95687 -9.95674 -9.93319 -9.93185 -9.93045 -9.92358 -9.92304 -9.91979 -9.91884 -9.91094 -9.90945 -9.90910 -9.90610 -9.90578 -9.89978 -9.17459 -7.00054 -6.98682 -6.98588 -0.87775 -0.80327 -0.77697 -0.77236 -0.73237 -0.71217 -0.69536 -0.67536 -0.66884 -0.62461 -0.59572 -0.58958 -0.54572 -0.53678 -0.52571 -0.48591 -0.47649 -0.46291 -0.44836 -0.41945 -0.41306 -0.40145 -0.39491 -0.38827 -0.38479 -0.37345 -0.37303 -0.37056 -0.36837 -0.35623 -0.33895 -0.33096 -0.32015 -0.31537 -0.30784 -0.29941 -0.29017 -0.26343 -0.25923 -0.25496 -0.22731 -0.21629 -0.20674 -0.20153 -0.09727 -0.07196 -0.03772 -0.02873 -0.01484 -0.00624 0.03596 0.07823 0.08290 0.09949 0.10184 0.11139 0.12542 0.13147 0.13430 0.13450 0.14110 0.14321 0.15558 0.16208 0.16444 0.17256 0.18884 0.19928 0.20558 0.21035 0.21610 0.22679 0.23307 0.23885 0.24684 0.25923 0.26118 0.27280 0.27988 0.28284 0.28489 0.29270 0.30554 0.31392 0.32113 0.32339 0.32842 0.32906 0.33505 0.34657 0.35045 0.35294 0.36298 0.36733 0.37029 0.37515 0.38157 0.38735 0.38816 0.38967 0.40171 0.41276 0.41362 0.41858 0.41939 0.43077 0.43206 0.43515 0.45596 0.46295 0.47012 0.48323 0.49685 0.50615 0.52510 0.52615 0.55241 0.56240 0.57459 0.58134 0.59629 0.60579 0.61974 0.62220 0.64170 0.65900 0.67071 0.67932 0.68354 0.69277 0.71163 0.73428 0.73690 0.76634 0.79823 0.81480 0.84076 0.87509 0.89814 0.90781 0.92087 0.94760 0.95275 0.96147 0.97088 0.97817 1.00029 1.01961 1.03673 1.05465 1.05852 1.07590 1.09587 1.12462 1.15169 1.16118 1.17405 1.18375 1.22462 1.23994 1.25307 1.30820 1.33207 1.36227 1.41174 1.46037 1.50233 1.51694 5.88654 5.92172 5.92787 8.86540 22.25373 22.40174 22.48360 22.53278 22.55851 22.57087 22.59130 22.61587 22.62327 22.67389 22.68388 22.69260 22.72211 22.75718 22.77977 22.78891 31.56977 217.77245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.027696 -0.023964 0.276355 0.012198 0.364681 0.053849 -0.304135 -0.296357 0.343801 -0.281003 -0.453110 -0.244529 -0.832707 -0.364832 -0.374588 -0.229536 -0.247078 -0.237920 0.251236 0.223413 0.237890 0.255291 0.237834 0.234861 0.234871 0.293544 0.213980 0.228760 0.225301 0.229590 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 N C C C C C C C C C C C C C C C C -0.027696 -0.023964 0.276355 0.012198 0.364681 0.053849 -0.052899 -0.072944 0.343801 -0.281003 -0.215219 0.010762 -0.125141 -0.071288 -0.160608 -0.000776 -0.021776 -0.008330 0.00000 -4.90060292e-01 -1.49248567e+00 1.62584979e-03 3.34921120e+02 2.62191161e+00 2.12417627e+02 -5.56623284e-02 1.69290213e-01 7.50221409e+01 -2.7103 0.0020 0.0021 0.0021 5.1400 8.1118 24.3038 48.1399 90.6290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8095 48.1030 90.6279 103.3273 129.6667 172.0295 178.1931 192.9159 232.8402 273.2750 311.9963 332.0477 360.4341 401.9232 404.0552 417.9751 465.2728 494.2017 531.9028 542.0284 557.8682 596.1128 614.9588 633.5517 688.9913 689.0899 696.8710 704.4208 778.6005 810.3049 829.0520 843.6537 844.0738 857.3980 924.5672 939.3192 943.0725 969.9913 979.2696 988.6312 988.7689 1015.6542 1016.8464 1034.7345 1046.0855 1073.2246 1087.0544 1129.7725 1168.7384 1173.4503 1197.0723 1206.0771 1251.9151 1286.5615 1296.4876 1321.5725 1334.4634 1375.5006 1385.6154 1400.6027 1407.4505 1422.7226 1445.3256 1472.1094 1478.6027 1482.2686 1515.3530 1544.8285 1585.9214 1598.3609 1602.8320 1614.5629 2975.3948 3050.1491 3090.1348 3124.9610 3134.7835 3137.1849 3145.1003 3148.9166 3159.5067 3169.1839 3169.3870 3174.8927 3.8029 4.8948 7.1452 5.0326 3.9023 2.5532 1.3111 7.8582 4.2911 4.3723 4.5777 4.4864 10.2863 2.8213 4.5488 3.9439 3.4341 6.3128 3.9230 3.2614 7.7724 3.9319 6.5210 7.4182 6.2166 2.9757 1.8458 7.1457 1.8622 3.8292 1.4483 1.6710 5.8485 1.2930 3.5104 1.4621 1.3672 2.9288 1.3536 1.3517 6.0536 1.3429 2.9902 2.0027 1.5462 2.4004 1.7090 1.8286 1.3026 1.1100 1.2756 1.7460 1.8458 2.6206 2.7604 1.6397 4.6166 3.4625 6.0433 1.2723 3.8605 3.0640 2.7333 1.0459 1.9366 1.2819 3.3383 7.8501 6.3010 6.4556 6.2823 6.3805 1.0380 1.0974 1.0978 1.0846 1.0882 1.0898 1.0895 1.0916 1.0964 1.0953 1.0994 1.0957 0.0013 0.0067 0.0346 0.0317 0.0387 0.0445 0.0245 0.1723 0.1371 0.1924 0.2625 0.2914 0.7873 0.2685 0.4376 0.4060 0.4380 0.9084 0.6539 0.5646 1.4252 0.8232 1.4530 1.7543 1.7387 0.8325 0.5281 2.0891 0.6651 1.4813 0.5865 0.7007 2.4550 0.5600 1.7680 0.7601 0.7164 1.6236 0.7648 0.7784 3.4870 0.8162 1.8216 1.2633 0.9969 1.6290 1.1899 1.3752 1.0483 0.9006 1.0770 1.4964 1.7045 2.5557 2.7337 1.6874 4.8438 3.8598 6.8361 1.4705 4.5057 3.6540 3.3641 1.3354 2.4946 1.6594 4.5164 11.0379 9.3373 9.7171 9.5093 9.7998 5.4141 6.0153 6.1766 6.2406 6.3005 6.3193 6.3496 6.3772 6.4482 6.4814 6.5064 6.5076 0.1938 0.5690 1.0781 1.2414 2.7403 1.4278 1.7647 0.6205 0.3134 1.0371 0.0429 0.4101 4.1745 0.0757 0.4235 1.8710 3.2835 0.1483 6.2143 4.4745 3.3053 0.8375 2.0685 20.1584 4.8481 4.8300 43.7999 0.9562 84.0934 0.3767 16.3022 40.9848 9.9544 4.3914 19.7393 3.5690 0.0017 24.6031 0.0001 0.2330 0.2680 1.0620 11.5273 6.4958 5.9930 2.0955 13.7603 4.6553 1.3756 3.3686 15.5453 14.5978 7.1548 24.0681 34.3580 3.5434 1.2829 42.0999 12.1786 11.5070 36.2704 13.3593 32.1562 15.2184 10.8495 21.7408 26.5814 31.1436 11.8603 64.2288 10.5089 2.6965 34.3861 18.8672 19.8483 2.2410 8.3954 15.1069 24.2191 10.1153 16.4258 6.1755 29.5988 21.8271 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.04 -0.01 0.02 -0.07 0.01 -0.02 -0.07 0.00 0.00 -0.40 0.00 0.00 0.44 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.25 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.22 0.00 0.00 0.35 0.00 0.00 -0.33 0.00 0.00 -0.20 0.00 0.00 -0.32 0.12 -0.01 -0.13 -0.12 0.01 -0.13 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.33 0.26 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