Gaussian 09 GINC-KIMIK2032 CBGUSER 000232129 EM64L-G09RevD.01 20-Dec-2017 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 249.02919999999983 0 1 AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12203.inp" -scrdir="/scratch/" chk=000232129.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 000232129 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 13 13 14 15 16 16 11 16 12 13 12 6 12 19 7 8 9 17 10 18 11 20 11 21 14 22 23 15 16 24 25 1.7234 1.7964 1.3917 1.4643 1.2097 1.4304 1.3978 1.0255 1.4114 1.4071 1.3943 1.0883 1.3942 1.0967 1.3978 1.0911 1.3977 1.0916 1.4397 1.1134 1.1133 1.2075 1.4321 1.1146 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 14 14 22 2 2 2 15 15 24 3 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 16 16 16 16 16 16 13 12 19 19 7 8 8 9 17 17 10 18 18 11 20 20 11 21 21 9 10 10 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 116.105 124.5693 117.7655 117.6532 117.1212 122.1151 120.7635 119.4716 120.9587 119.5697 119.4568 120.624 119.9192 119.1919 120.3505 120.4576 119.3093 120.2091 120.4816 119.0449 119.1483 121.8069 123.7385 106.4933 129.7572 109.9237 109.2522 100.8373 112.3732 112.7405 111.0788 109.8004 107.3681 107.4035 111.9804 111.7498 108.3368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 13 14 13 14 14 15 14 15 15 16 15 16 1 1 1 1 -1 -1 -2 -2 179.419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3846 179.8604 179.9939 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 13 13 12 12 12 12 12 19 19 6 6 19 19 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 3 3 3 22 22 22 23 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 4 5 14 22 23 7 8 7 8 3 4 3 4 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 9 2 24 25 2 24 25 2 24 25 -8.2914 172.812 -85.1544 38.5872 155.635 -178.9475 1.2342 -0.2441 179.9377 176.7463 -2.0601 -1.9584 179.2351 -179.7985 0.1698 0.0223 179.9906 179.8138 -0.1521 0.002 -179.9639 -0.0307 179.9803 -179.9994 0.0116 -0.0173 179.9865 179.9488 -0.0474 -179.9859 0.0156 0.0031 -179.9954 -179.9898 0.0088 0.0064 -179.9951 -95.4351 145.4247 23.6759 142.8349 23.6948 -98.0541 16.2524 -102.8877 135.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6100 LenP2D= 19606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.03D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00738 0.01290 0.01495 0.01693 0.01769 0.01805 0.01985 0.02049 0.02078 0.02115 0.02118 0.02131 0.02143 0.02146 0.02901 0.03155 0.03409 0.03598 0.04989 0.06109 0.06743 0.09137 0.10763 0.12471 0.14016 0.14291 0.15891 0.16000 0.16003 0.16027 0.16130 0.16773 0.18053 0.21489 0.22046 0.22578 0.23046 0.23193 0.24697 0.24975 0.25007 0.26439 0.27775 0.29742 0.32098 0.32140 0.32262 0.32490 0.33393 0.34648 0.34759 0.35065 0.35456 0.37714 0.39895 0.40059 0.41104 0.41666 0.43445 0.44046 0.44830 0.46011 0.46125 0.47447 0.49372 0.53342 0.88367 1.03752 RFO step: Lambda=-2.91604133D-07. 1 2 0.00091464 0.00000051 0.00000029 0.00000024 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 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 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 3.44612 3.62264 2.68144 2.81671 2.37027 2.68698 2.61081 1.93244 2.68415 2.68351 2.66277 2.07256 2.66674 2.06300 2.66152 2.06650 2.65984 2.06716 2.76892 2.08997 2.08334 2.33285 2.73849 2.07948 2.07954 2.00383 2.22681 2.05152 2.00486 2.04894 2.14431 2.08994 2.10426 2.09833 2.08059 2.08813 2.09243 2.10262 2.07528 2.10283 2.10507 2.09020 2.09321 2.09977 2.08004 2.08459 2.11855 2.16965 1.87249 2.24097 1.95686 1.89603 1.82019 1.93049 1.93730 1.91972 1.96010 1.82082 1.82259 1.96344 1.95971 1.92750 3.16160 3.12497 3.14046 3.12364 -0.10418 3.04997 -1.60874 0.53016 2.57693 -3.13305 0.00967 0.00543 -3.13504 3.10529 -0.02307 -0.03326 3.12156 -3.14042 0.00131 0.00008 -3.14137 3.14089 0.00069 0.00045 -3.13975 -0.00050 3.14132 3.14095 -0.00041 -0.00056 3.14130 3.13964 -0.00169 -3.14155 0.00040 -0.00019 -3.14142 -3.14110 0.00013 0.00022 3.14146 -1.51188 2.72074 0.54117 2.64955 0.59898 -1.58059 0.51965 -1.53091 2.57271 0.00011 -0.00024 0.00000 0.00004 0.00007 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00006 0.00000 0.00001 -0.00016 0.00002 0.00002 0.00001 0.00007 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00004 -0.00005 -0.00004 0.00010 -0.00006 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 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 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00029 -0.00039 0.00007 0.00001 0.00021 -0.00005 -0.00008 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00003 -0.00010 -0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00008 0.00002 0.00000 -0.00010 0.00015 -0.00005 -0.00010 0.00001 0.00007 -0.00008 0.00006 -0.00004 -0.00002 0.00004 -0.00004 0.00000 -0.00007 0.00002 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00004 0.00009 -0.00011 0.00002 0.00009 0.00007 -0.00002 -0.00021 0.00001 -0.00002 0.00017 0.00001 0.00008 0.00019 -0.00017 -0.00016 0.00009 0.00011 0.00007 -0.00019 -0.00023 -0.00032 -0.00046 0.00080 0.00084 0.00092 0.00012 0.00012 -0.00006 -0.00006 -0.00024 -0.00038 -0.00006 -0.00021 -0.00004 -0.00005 -0.00004 -0.00005 0.00004 0.00009 0.00004 0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00175 -0.00167 -0.00145 -0.00177 -0.00169 -0.00148 -0.00186 -0.00178 -0.00156 0.00006 -0.00100 -0.00001 0.00016 -0.00004 0.00008 -0.00004 -0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00003 -0.00009 -0.00001 -0.00003 -0.00006 0.00014 0.00004 0.00005 0.00032 -0.00015 0.00005 0.00010 0.00004 -0.00015 0.00011 -0.00006 0.00001 0.00005 0.00000 -0.00004 0.00004 -0.00010 0.00003 0.00006 -0.00015 0.00004 0.00012 -0.00012 -0.00009 0.00020 -0.00013 0.00021 -0.00009 -0.00018 -0.00007 0.00020 -0.00004 0.00011 0.00000 -0.00001 0.00035 0.00028 -0.00013 -0.00013 -0.00029 -0.00028 0.00003 0.00024 0.00028 -0.00044 -0.00052 -0.00012 -0.00035 -0.00028 0.00015 0.00016 -0.00010 -0.00009 -0.00045 -0.00053 -0.00021 -0.00029 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00217 0.00175 0.00224 0.00246 0.00204 0.00253 0.00225 0.00182 0.00232 0.00035 -0.00139 0.00006 0.00017 0.00017 0.00003 -0.00012 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00009 -0.00005 -0.00010 -0.00005 -0.00011 -0.00002 0.00002 -0.00011 0.00022 0.00006 0.00005 0.00022 -0.00001 0.00000 0.00000 0.00005 -0.00008 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00008 0.00004 -0.00016 0.00005 0.00011 -0.00020 0.00004 0.00016 -0.00017 -0.00012 0.00030 -0.00024 0.00024 0.00001 -0.00011 -0.00010 0.00000 -0.00004 0.00009 0.00016 0.00000 0.00043 0.00047 -0.00030 -0.00029 -0.00020 -0.00017 0.00010 0.00005 0.00004 -0.00075 -0.00098 0.00069 0.00050 0.00064 0.00026 0.00028 -0.00016 -0.00015 -0.00069 -0.00092 -0.00027 -0.00050 -0.00004 -0.00004 -0.00005 -0.00005 0.00006 0.00006 0.00007 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 0.00042 0.00008 0.00079 0.00069 0.00034 0.00106 0.00039 0.00004 0.00076 3.44647 3.62125 2.68150 2.81688 2.37043 2.68701 2.61069 1.93245 2.68413 2.68352 2.66279 2.07256 2.66674 2.06303 2.66143 2.06645 2.65974 2.06712 2.76881 2.08995 2.08335 2.33274 2.73870 2.07954 2.07960 2.00404 2.22680 2.05152 2.00486 2.04899 2.14423 2.08997 2.10426 2.09830 2.08063 2.08818 2.09234 2.10266 2.07512 2.10288 2.10519 2.09000 2.09326 2.09993 2.07987 2.08447 2.11885 2.16941 1.87273 2.24097 1.95675 1.89593 1.82019 1.93045 1.93739 1.91988 1.96010 1.82126 1.82306 1.96314 1.95942 1.92730 3.16143 3.12507 3.14050 3.12368 -0.10493 3.04899 -1.60805 0.53065 2.57757 -3.13279 0.00994 0.00527 -3.13519 3.10460 -0.02399 -0.03353 3.12106 -3.14046 0.00127 0.00003 -3.14142 3.14095 0.00075 0.00052 -3.13968 -0.00051 3.14131 3.14095 -0.00042 -0.00059 3.14126 3.13961 -0.00173 -3.14150 0.00044 -0.00013 -3.14138 -3.14114 0.00010 0.00020 3.14144 -1.51145 2.72082 0.54196 2.65023 0.59932 -1.57953 0.52004 -1.53087 2.57346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000038 0.004296 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.975635e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 13 13 13 14 15 16 16 11 16 12 13 12 6 12 19 7 8 9 17 10 18 11 20 11 21 14 22 23 15 16 24 25 1.8236 1.917 1.419 1.4905 1.2543 1.4219 1.3816 1.0226 1.4204 1.4201 1.4091 1.0968 1.4112 1.0917 1.4084 1.0935 1.4075 1.0939 1.4652 1.106 1.1025 1.2345 1.4491 1.1004 1.1004 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-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 12 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 3 3 4 3 3 3 14 14 22 2 2 2 15 15 24 3 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 16 16 16 16 16 16 13 12 19 19 7 8 8 9 17 17 10 18 18 11 20 20 11 21 21 9 10 10 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 114.8109 127.5866 117.5433 114.8699 117.3957 122.8597 119.7446 120.5654 120.2255 119.2091 119.6412 119.8872 120.4715 118.9049 120.4833 120.6118 119.7597 119.9324 120.3079 119.1774 119.4384 121.3842 124.3118 107.2857 128.3979 112.1198 108.6346 104.2894 110.6087 110.9991 109.9918 112.3056 104.3255 104.427 112.4967 112.2833 110.4376 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 13 14 13 14 15 14 15 16 15 1 1 1 -1 -1 -2 181.1463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0476 179.9349 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 13 13 12 12 12 12 12 19 19 6 6 19 19 5 5 8 8 5 5 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 3 3 3 22 22 22 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 4 5 14 22 23 7 8 7 8 3 4 3 4 9 17 9 17 10 18 10 18 11 20 11 20 11 21 11 21 1 10 1 10 1 9 1 9 2 24 25 2 24 25 2 24 -5.969 174.7504 -92.1739 30.3758 147.6472 -179.5106 0.5539 0.3112 -179.6243 177.9201 -1.3217 -1.9058 178.8524 -179.9329 0.075 0.0047 -179.9873 179.9599 0.0396 0.0259 -179.8945 -0.0288 179.9844 179.9633 -0.0235 -0.0319 179.9832 179.888 -0.0969 -179.9975 0.0229 -0.0108 -179.9904 -179.972 0.0075 0.0128 179.9923 -86.6242 155.8869 31.0069 151.8077 34.3189 -90.5611 29.774 -87.7149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.02919999999983 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22406 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AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.794621 0.000000 8.267399 5.885110 0.000000 7.066618 7.073479 2.364994 0.000000 6.056226 7.468586 2.255485 2.373749 0.000000 4.635770 8.627156 3.645269 3.031445 1.421889 0.000000 4.105681 9.418113 4.639411 4.427309 2.428554 1.420389 0.000000 4.115799 9.221022 4.405277 2.951800 2.495884 1.420051 2.456722 0.000000 2.795256 10.645726 5.979480 5.431425 3.730938 2.457347 1.409078 2.841540 0.000000 2.798170 10.471330 5.796998 4.310341 3.769587 2.447477 2.822687 1.411179 2.455506 0.000000 1.823609 11.111220 6.446906 5.365227 4.232784 2.812162 2.426447 2.438110 1.408417 1.407525 0.000000 7.021870 6.747428 1.418956 1.254291 1.381579 2.515353 3.750447 3.036696 4.962836 4.444102 5.222431 0.000000 9.471532 5.203743 1.490538 2.772396 3.626580 4.935604 6.050954 5.441987 7.347263 6.852686 7.673223 2.451562 0.000000 10.033368 3.856855 2.452227 3.459158 4.346664 5.595170 6.682609 6.057672 7.952787 7.434037 8.261927 3.254464 1.465249 0.000000 10.661869 2.807803 3.549274 4.361037 5.217881 6.381088 7.418697 6.800287 8.644110 8.118558 8.936066 4.230500 2.699607 1.234493 0.000000 11.506624 1.917017 4.918919 5.569502 6.386074 7.447489 8.421929 7.814560 9.582489 9.052634 9.849653 5.500336 4.148621 2.683470 1.449145 0.000000 4.962434 9.217847 4.603158 4.934694 2.645551 2.188332 1.096753 3.452760 2.167183 3.919426 3.418794 4.025547 6.080514 6.702338 7.429952 8.428892 0.000000 4.976629 8.852185 4.168897 2.236548 2.746736 2.180206 3.445791 1.091691 3.933222 2.178462 3.430972 2.751213 4.950013 5.544002 6.287943 7.312885 4.355475 0.000000 6.558631 7.296042 2.274049 3.219084 1.022606 2.100532 2.572858 3.392884 3.978807 4.547619 4.764340 2.035394 3.758957 4.455114 5.305581 6.459476 2.342134 3.756844 0.000000 2.927621 11.340707 6.811640 6.467328 4.605709 3.450255 2.178230 3.935073 1.093544 3.445579 2.178999 5.907244 8.229109 8.821914 9.489121 10.393599 2.499077 5.026758 4.672922 0.000000 2.927498 11.053554 6.530390 4.747074 4.664202 3.440060 3.916561 2.174526 3.443965 1.093896 2.175254 5.128155 7.439841 7.985387 8.632652 9.519822 5.013286 2.510627 5.518365 4.345432 0.000000 9.342740 5.940257 2.120931 2.355159 3.864710 5.004984 6.258496 5.241498 7.456665 6.624392 7.594876 2.525597 1.105965 2.123889 3.257881 4.649458 6.458909 4.574341 4.240804 8.412869 7.077790 0.000000 10.238116 5.382163 2.061136 3.718840 4.287867 5.653022 6.656832 6.278821 7.997531 7.684276 8.427973 3.268883 1.102454 2.126054 3.254648 4.655595 6.555339 5.851412 4.228106 8.818908 8.315585 1.808941 0.000000 12.199188 2.435114 5.646005 6.054682 7.178041 8.211524 9.272801 8.443907 10.404078 9.672215 10.568072 6.170733 4.675164 3.264972 2.128677 1.100415 9.351812 7.831551 7.340215 11.261805 10.045132 4.983401 5.153738 0.000000 11.017495 2.436620 5.188108 5.621557 6.299509 7.215072 8.125147 7.538136 9.197745 8.682672 9.433543 5.560678 4.675463 3.257763 2.126120 1.100446 8.171108 7.098145 6.408617 9.982272 9.133093 5.158003 5.330876 1.807648 0.000000 1.0182289 0.1051611 0.1019795 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6011 LenP2D= 19250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.56984937737 -1548.53415012677 0.035699250602 -1548.74375281146 -0.209602684688 -1548.71754870636 0.026204105096 -1548.83862692299 -0.121078216633 -1548.84698105325 -0.008354130252 -1548.84777671220 -0.000795658951 -1548.84801319565 -0.000236483449 -1548.84803795310 -0.000024757458 -1548.84816132749 -0.000123374390 -1548.84815956234 0.000001765150 -1548.84816200031 -0.000002437966 -1548.84816195283 0.000000047476 -1548.84816202507 -0.000000072235 -1548.84816202819 -0.000000003120 -1548.84816202848 -0.000000000295 -1548.84816202848 0.000000000002 -1548.84816202850 -0.000000000023 -1548.84816203 18 1.544079760625e+03 -5.907212834969e+03 1.687578471164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14973932e-01 -1.37819066e-01 -4.74277052e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.042802414 -0.002329846 0.021313250 -0.030069003 -0.025705850 -0.011346700 0.003682011 -0.013287410 -0.013389369 0.003150818 0.051635073 0.040236597 0.004591500 0.008182305 0.007884045 -0.016153870 -0.004212690 -0.011266096 -0.003109218 0.000875602 -0.000931272 -0.008857333 0.011450056 0.003361098 0.003594546 -0.006607551 -0.002810261 0.001968157 0.003038572 0.003104367 -0.021145880 0.001868888 -0.010046822 0.009080661 -0.055390506 -0.036259517 0.002831655 0.007629823 -0.018910318 0.015068660 0.016948765 -0.022960651 -0.014830221 -0.007219270 0.025983025 0.013377576 0.014383355 0.030048078 -0.002214884 -0.003283491 -0.003534005 0.001930232 -0.003762429 -0.001538082 -0.002328977 0.004670470 0.002211325 0.001634597 -0.001212862 -0.000005360 0.000840471 0.000850405 0.001044195 -0.003373019 -0.004068330 -0.001042480 -0.003302899 0.005852781 0.007392213 0.004296707 -0.005021290 -0.003524163 -0.003464700 0.004715431 -0.005013097 0.055390506 0.015737314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1548.86544626503 -1548.86572556578 -0.000279300744 -1548.86572699206 -0.000001426281 -1548.86584125346 -0.000114261403 -1548.86583822400 0.000003029461 -1548.86584202990 -0.000003805898 -1548.86584197306 0.000000056833 -1548.86584207774 -0.000000104680 -1548.86584208266 -0.000000004914 -1548.86584208275 -0.000000000089 -1548.86584208283 -0.000000000088 -1548.86584208281 0.000000000019 -1548.86584208 12 1.543203825336e+03 -5.852021916739e+03 1.660453385558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 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 -100.705463 -100.693052 -18.821462 -18.771745 -14.065981 -10.068806 -9.997030 -9.989543 -9.976993 -9.971451 -9.941432 -9.938941 -9.932467 -9.932000 -9.928655 -9.922100 -9.184476 -9.171433 -7.010250 -6.997735 -6.996474 -6.996189 -6.983416 -6.983192 -1.028890 -0.949684 -0.893300 -0.814166 -0.782400 -0.767602 -0.733738 -0.702181 -0.696271 -0.673638 -0.631207 -0.597687 -0.579043 -0.540480 -0.523354 -0.496269 -0.480172 -0.450925 -0.448637 -0.434909 -0.431624 -0.428578 -0.414175 -0.407972 -0.407270 -0.394071 -0.385053 -0.362819 -0.349763 -0.339227 -0.332892 -0.319223 -0.278340 -0.271929 -0.269692 -0.267477 -0.266674 -0.254562 -0.251855 -0.249936 -0.248411 -0.208212 -0.074661 -0.062036 -0.059341 -0.038749 -0.017601 -0.011445 0.030823 0.048135 0.070272 0.076855 0.085918 0.093680 0.100008 0.125981 0.136962 0.139072 0.142198 0.148022 0.148763 0.159858 0.183727 0.189565 0.192151 0.207641 0.208914 0.227835 0.238139 0.244903 0.246263 0.253364 0.258949 0.268536 0.274684 0.288915 0.292548 0.296403 0.314565 0.316409 0.329651 0.338516 0.345215 0.349451 0.359860 0.367221 0.379928 0.389335 0.390718 0.405110 0.412574 0.413834 0.427170 0.442326 0.468180 0.471141 0.482984 0.494348 0.508933 0.521762 0.535547 0.577360 0.587352 0.594194 0.603474 0.612108 0.618944 0.635598 0.673740 0.684014 0.700759 0.707433 0.721115 0.725970 0.752375 0.772483 0.778851 0.806961 0.818159 0.835430 0.841062 0.859722 0.883467 0.890858 0.909058 0.929369 0.945454 0.957970 0.965276 0.993149 1.019767 1.052580 1.071987 1.076994 1.101192 1.139013 1.151216 1.167797 1.187881 1.242832 1.278784 1.354314 1.415324 1.448761 1.654887 1.704042 5.872479 5.895483 5.902215 5.903685 5.906985 5.913155 8.652762 8.803230 22.245061 22.311310 22.366752 22.505759 22.525677 22.552515 22.589853 22.604692 22.671660 22.752920 22.807417 31.472901 41.491202 41.516759 217.527313 217.704944 137.016900 137.017151 29.116190 29.117351 22.044458 15.958872 15.959056 15.958484 15.957282 15.956649 15.948936 15.957091 15.954812 15.955189 15.954884 15.954569 21.398092 21.398683 20.479069 20.479535 20.497581 20.497549 20.497977 20.498284 2.406325 2.768656 2.039570 1.904194 2.185919 2.274683 1.965505 1.637006 2.122772 2.125234 1.987084 1.657225 1.701330 1.658607 1.570410 1.498344 1.403809 1.380616 1.667888 1.109781 1.365051 1.659533 1.375705 1.460852 1.826047 1.527183 1.864950 1.176680 1.923772 2.108683 1.421385 1.662001 2.174257 2.385676 1.979949 1.928195 2.012638 2.146214 1.829974 2.198861 1.157325 1.777382 2.191854 1.885880 1.385748 1.773411 2.650925 2.215258 1.661923 1.356987 2.115873 1.875454 1.812830 1.460129 1.568817 1.781592 1.539879 1.370827 1.438923 0.821648 1.587142 1.478319 1.632950 1.612695 1.676485 1.235200 1.525055 1.654299 1.549207 1.311727 1.952481 1.480613 1.589317 1.489840 1.779045 1.433639 1.326736 1.533871 1.339723 1.363841 1.589593 1.785077 1.585172 1.663968 1.662170 1.650799 1.765058 1.760108 1.609816 2.090152 2.245523 1.899952 1.650737 1.908310 2.345240 1.661619 2.330757 2.640400 2.503516 2.297597 2.089781 2.175187 2.204585 2.641890 2.679884 2.523759 3.044183 2.935504 2.480215 3.213596 3.137587 2.877357 2.789585 2.719522 2.762314 2.777334 2.906218 2.722197 2.607085 3.008940 2.898306 2.780934 2.920852 2.740469 3.538008 2.977954 2.936630 3.046631 3.486658 2.934443 3.061783 2.599249 2.666242 3.046247 3.224637 2.963491 2.602079 3.019141 3.282786 3.025129 2.873104 3.000947 3.302066 3.504116 4.995689 5.224143 16.519305 16.520298 16.518957 16.515796 16.579499 16.568473 34.761410 34.860007 57.405776 57.384402 57.395569 57.407955 57.393927 57.407577 57.370566 57.392926 57.396164 57.382571 57.444982 80.072607 105.848354 105.843513 561.709304 561.918241 1.543203825336D+03 PT1699.400S 2017-12-20T14:52:59.000+01:00 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.014065 0.002007 -0.281541 -0.232431 -0.483923 0.505200 -0.437397 -0.327999 -0.179490 -0.204640 -0.171502 0.273175 -0.405452 0.109990 0.106555 -0.730536 0.236372 0.303555 0.334194 0.254731 0.255562 0.261634 0.248869 0.288308 0.288824 0.00000 -10.06881 -9.99703 -9.98954 -9.97699 -9.97145 -9.94143 -9.93894 -9.93247 -9.93200 -9.92865 -9.92210 -9.18448 -9.17143 -7.01025 -6.99773 -6.99647 -6.99619 -6.98342 -6.98319 -1.02889 -0.94968 -0.89330 -0.81417 -0.78240 -0.76760 -0.73374 -0.70218 -0.69627 -0.67364 -0.63121 -0.59769 -0.57904 -0.54048 -0.52335 -0.49627 -0.48017 -0.45093 -0.44864 -0.43491 -0.43162 -0.42858 -0.41417 -0.40797 -0.40727 -0.39407 -0.38505 -0.36282 -0.34976 -0.33923 -0.33289 -0.31922 -0.27834 -0.27193 -0.26969 -0.26748 -0.26667 -0.25456 -0.25185 -0.24994 -0.24841 -0.20821 -0.07466 -0.06204 -0.05934 -0.03875 -0.01760 -0.01145 0.03082 0.04814 0.07027 0.07686 0.08592 0.09368 0.10001 0.12598 0.13696 0.13907 0.14220 0.14802 0.14876 0.15986 0.18373 0.18957 0.19215 0.20764 0.20891 0.22784 0.23814 0.24490 0.24626 0.25336 0.25895 0.26854 0.27468 0.28891 0.29255 0.29640 0.31456 0.31641 0.32965 0.33852 0.34521 0.34945 0.35986 0.36722 0.37993 0.38934 0.39072 0.40511 0.41257 0.41383 0.42717 0.44233 0.46818 0.47114 0.48298 0.49435 0.50893 0.52176 0.53555 0.57736 0.58735 0.59419 0.60347 0.61211 0.61894 0.63560 0.67374 0.68401 0.70076 0.70743 0.72111 0.72597 0.75238 0.77248 0.77885 0.80696 0.81816 0.83543 0.84106 0.85972 0.88347 0.89086 0.90906 0.92937 0.94545 0.95797 0.96528 0.99315 1.01977 1.05258 1.07199 1.07699 1.10119 1.13901 1.15122 1.16780 1.18788 1.24283 1.27878 1.35431 1.41532 1.44876 1.65489 1.70404 5.87248 5.89548 5.90222 5.90368 5.90699 5.91315 8.65276 8.80323 22.24506 22.31131 22.36675 22.50576 22.52568 22.55251 22.58985 22.60469 22.67166 22.75292 22.80742 31.47290 41.49120 41.51676 217.52731 217.70494 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 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 -100.70546 -100.69305 -18.82146 -18.77174 -14.06598 -10.06881 -9.99703 -9.98954 -9.97699 -9.97145 -9.94143 -9.93894 -9.93247 -9.93200 -9.92865 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0.15805 -0.04604 -0.12010 0.00558 -0.01037 0.02655 -0.02560 0.02585 -0.00645 0.02720 0.59037 -0.07651 0.05365 0.37756 -0.20554 0.20854 -0.09326 -0.17570 0.26932 -0.70391 -0.89099 0.46229 -1.05685 0.16048 0.61802 -0.13166 0.10418 0.16201 -0.57908 -0.08428 0.02353 2.35394 0.02253 0.00751 0.04874 0.08543 0.95653 -0.93386 -0.53156 -0.08582 -0.16999 0.06309 0.08561 0.00157 -0.00610 0.07757 -0.00006 -0.20152 0.00833 -0.00269 0.00582 -0.01999 0.10463 -0.01725 -0.04877 -0.08652 0.00118 0.00274 0.07133 -0.00162 -0.06872 0.00052 -0.00094 0.00219 0.10585 -0.00728 -0.00273 -0.00004 0.02252 -0.00343 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08767 0.92828 1.78526 1.80306 1.79923 0.22873 0.22743 0.22793 0.70009 0.92578 0.87485 0.63436 0.97250 0.90979 0.74385 1.22401 0.97425 1.01213 1.08528 0.92675 1.79408 1.79290 1.79995 0.22863 0.22872 0.22806 0.80584 0.79112 0.88192 0.82118 0.79103 0.92990 1.13241 0.85929 0.95094 0.89947 0.99166 1.20736 1.21124 0.21429 0.41900 0.41320 1.13252 0.85918 0.97408 0.85581 1.25411 1.05001 1.07992 0.43222 0.27433 0.35309 1.15907 0.83120 0.82048 0.73691 0.99626 1.03309 1.11071 0.17071 0.23776 0.36226 1.17439 0.81415 0.76621 0.29461 0.80850 0.91915 0.84498 -0.05630 -0.10800 0.04434 1.17434 0.81413 0.74831 0.54779 0.89483 0.88293 0.84974 0.13148 0.15094 0.23563 1.17434 0.81411 0.75201 0.54982 0.90965 0.89883 0.81829 0.09042 0.17414 0.15560 1.17439 0.81411 0.75463 0.51387 0.90312 0.89174 0.82067 0.07467 0.12402 0.11084 1.17439 0.81408 0.75389 0.53255 0.88950 0.88468 0.83972 0.00366 0.09547 0.20512 1.17449 0.81402 0.74895 0.64488 0.76677 0.92221 0.84881 0.00037 0.05978 0.14147 1.17450 0.81431 0.80020 0.14197 0.82070 0.84784 0.80280 0.09512 0.11369 0.11562 1.17435 0.81421 0.74577 0.65677 0.76344 0.89878 0.95528 0.05328 0.14090 0.17688 1.17451 0.81392 0.75181 0.30764 0.87276 0.82388 0.84519 0.08906 0.15822 0.06918 1.17449 0.81392 0.74831 0.31258 0.85318 0.81321 0.88169 0.05760 0.14971 0.09177 1.17437 0.81421 0.72883 0.82803 0.86146 0.86402 0.89687 0.15937 0.18007 0.17211 0.51414 0.25414 0.50550 0.19035 0.48864 0.17427 0.51132 0.23186 0.51097 0.23298 0.49986 0.22996 0.50697 0.23734 0.50345 0.20598 0.50332 0.20434 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.057795 -0.059595 -0.298856 -0.265277 -0.458466 0.497967 -0.430119 -0.337218 -0.182049 -0.193047 -0.121737 0.273247 -0.379658 0.093819 0.103535 -0.679353 0.231713 0.304150 0.337088 0.256822 0.256045 0.270182 0.255693 0.290569 0.292340 0.00000 -2.74220215e-01 -1.70526939e-02 -5.10071224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6970 -0.0433 -1.2965 1.4726 -126.8865 -104.3041 -100.1179 -12.4235 -7.5052 2.9089 -16.4504 6.1321 10.3183 -12.4235 -7.5052 2.9089 61.7945 30.0462 -56.6233 37.7106 79.6938 -13.7623 -18.0364 19.5285 -29.3317 18.9374 -12470.3764 -726.7466 -751.3022 -451.7719 -564.4840 -60.7441 101.6329 -338.4925 84.7744 -1969.6565 -1891.3551 -232.0499 110.0801 -87.7873 -9.4415 0 -1548.8658421 6.02E-9 7.579E-5 -12.2304488,4.5590602,7.6713886,-9.2365395,-5.5799468,2.1627292 C01 [X(C11H9Cl2N1O2)] -0.2742202 -0.0170527 -0.5100712 @ 0.000105737 -0.000010012 0.000040437 0.000159426 0.000165724 0.000074746 0.000002356 0.000046325 0.000030840 -0.000032056 0.000059606 0.000043198 -0.000093900 0.000026629 0.000015354 0.000065314 -0.000018553 0.000006059 -0.000035612 0.000017491 -0.000005019 0.000010218 -0.000031070 -0.000018160 0.000130911 -0.000030548 0.000042436 0.000112134 0.000027794 0.000070204 -0.000290759 0.000014439 -0.000133375 0.000116246 -0.000131921 -0.000088158 -0.000111300 0.000011950 0.000024861 -0.000056704 -0.000033523 0.000068739 0.000119983 0.000059271 -0.000111975 -0.000206627 -0.000211326 -0.000082426 -0.000006745 0.000006395 0.000005381 -0.000018013 0.000006172 -0.000006238 0.000003879 -0.000007255 0.000004445 -0.000018926 0.000014219 0.000003341 -0.000011789 -0.000014318 -0.000021147 0.000013176 -0.000008849 0.000013029 0.000002911 -0.000016598 -0.000016488 0.000015124 0.000032301 0.000018383 0.000025018 0.000025659 0.000021534 249.02919999999983 AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232129 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12824.inp" -scrdir="/scratch/" chk=000232129-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 000232129 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000078 0.095714 0.033666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.828252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.4988976139 194 444 194 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 25 25 25 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 0 249.02919999999983 AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.794621 0.000000 8.267399 5.885110 0.000000 7.066617 7.073478 2.364993 0.000000 6.056226 7.468586 2.255484 2.373748 0.000000 4.635770 8.627156 3.645269 3.031445 1.421889 0.000000 4.105682 9.418113 4.639411 4.427308 2.428554 1.420389 0.000000 4.115799 9.221021 4.405277 2.951799 2.495884 1.420051 2.456722 0.000000 2.795256 10.645726 5.979479 5.431424 3.730938 2.457347 1.409078 2.841540 0.000000 2.798170 10.471329 5.796997 4.310341 3.769587 2.447478 2.822687 1.411180 2.455506 0.000000 1.823609 11.111219 6.446905 5.365226 4.232784 2.812161 2.426447 2.438109 1.408416 1.407525 0.000000 7.021870 6.747428 1.418956 1.254290 1.381579 2.515354 3.750447 3.036696 4.962836 4.444101 5.222430 0.000000 9.471532 5.203742 1.490538 2.772396 3.626580 4.935603 6.050953 5.441986 7.347262 6.852685 7.673222 2.451561 0.000000 10.033368 3.856855 2.452227 3.459158 4.346664 5.595170 6.682609 6.057671 7.952787 7.434036 8.261926 3.254464 1.465249 0.000000 10.661869 2.807802 3.549275 4.361037 5.217882 6.381089 7.418697 6.800287 8.644110 8.118558 8.936066 4.230500 2.699607 1.234493 0.000000 11.506624 1.917017 4.918919 5.569502 6.386073 7.447489 8.421928 7.814559 9.582489 9.052633 9.849652 5.500335 4.148621 2.683470 1.449145 0.000000 4.962435 9.217846 4.603158 4.934693 2.645551 2.188332 1.096754 3.452761 2.167183 3.919426 3.418794 4.025547 6.080514 6.702338 7.429952 8.428892 0.000000 4.976629 8.852185 4.168897 2.236548 2.746736 2.180207 3.445791 1.091690 3.933222 2.178461 3.430971 2.751213 4.950012 5.544002 6.287944 7.312885 4.355475 0.000000 6.558632 7.296042 2.274049 3.219084 1.022606 2.100532 2.572858 3.392884 3.978807 4.547620 4.764340 2.035395 3.758957 4.455114 5.305581 6.459475 2.342134 3.756845 0.000000 2.927621 11.340707 6.811641 6.467327 4.605710 3.450255 2.178231 3.935073 1.093544 3.445578 2.178999 5.907244 8.229109 8.821914 9.489121 10.393599 2.499078 5.026758 4.672922 0.000000 2.927498 11.053554 6.530389 4.747074 4.664202 3.440060 3.916560 2.174525 3.443964 1.093895 2.175254 5.128154 7.439840 7.985386 8.632652 9.519821 5.013286 2.510626 5.518364 4.345432 0.000000 9.342740 5.940256 2.120931 2.355159 3.864710 5.004984 6.258496 5.241498 7.456665 6.624393 7.594876 2.525597 1.105965 2.123888 3.257881 4.649457 6.458909 4.574341 4.240804 8.412869 7.077790 0.000000 10.238116 5.382163 2.061136 3.718840 4.287867 5.653022 6.656831 6.278820 7.997531 7.684276 8.427973 3.268883 1.102454 2.126054 3.254648 4.655595 6.555338 5.851412 4.228106 8.818908 8.315584 1.808941 0.000000 12.199188 2.435113 5.646005 6.054682 7.178041 8.211524 9.272801 8.443907 10.404078 9.672215 10.568072 6.170733 4.675163 3.264972 2.128677 1.100415 9.351812 7.831551 7.340215 11.261805 10.045132 4.983401 5.153738 0.000000 11.017495 2.436620 5.188108 5.621557 6.299509 7.215072 8.125147 7.538136 9.197745 8.682672 9.433543 5.560677 4.675462 3.257763 2.126120 1.100446 8.171108 7.098145 6.408617 9.982273 9.133092 5.158002 5.330876 1.807648 0.000000 C11H9Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:15,14,9,10,7,8,16,13,11,6,12,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:25ClClOO1NC3C3C3C3C3C3C3CC2C2CHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s1s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s9;s10;s13;s13;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0182290 0.1051611 0.1019795 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= 7503 NPrTT= 37489 LenC2= 6011 LenP2D= 19250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1548.59791979152 -1548.49668421413 0.101235577388 -1548.74649849657 -0.249814282433 -1548.72401417260 0.022484323967 -1548.83843396791 -0.114419795310 -1548.86421465283 -0.025780684919 -1548.86517445225 -0.000959799421 -1548.86565993383 -0.000485481579 -1548.86571647929 -0.000056545461 -1548.86581464621 -0.000098166919 -1548.86581244155 0.000002204658 -1548.86581526799 -0.000002826436 -1548.86581523812 0.000000029869 -1548.86581530355 -0.000000065435 -1548.86581531065 -0.000000007096 -1548.86581531123 -0.000000000578 -1548.86581531122 0.000000000010 -1548.86581531123 -0.000000000009 -1548.86581531 18 1.543203722756e+03 -5.852021777105e+03 1.660453341423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613117. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 4.26D+02 1.38D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.21D+02 2.34D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 7.29D-01 1.25D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.03D-03 4.54D-03. 65 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 2.06D-07 4.17D-05. 12 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 1.77D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 2.40D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.829 10.148 105.301 8.012 -6.760 125.044 382.502 13.884 187.380 18.774 -20.835 264.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.700S 2017-12-20T14:57:50.000+01:00 -100.70548 -100.69306 -18.82146 -18.77175 -14.06597 -10.06880 -9.99703 -9.98955 -9.97698 -9.97145 -9.94144 -9.93896 -9.93246 -9.93200 -9.92865 -9.92209 -9.18449 -9.17144 -7.01026 -6.99774 -6.99649 -6.99620 -6.98342 -6.98320 -1.02889 -0.94968 -0.89330 -0.81416 -0.78240 -0.76760 -0.73374 -0.70218 -0.69627 -0.67364 -0.63121 -0.59769 -0.57904 -0.54048 -0.52335 -0.49627 -0.48017 -0.45093 -0.44864 -0.43491 -0.43162 -0.42857 -0.41417 -0.40797 -0.40727 -0.39407 -0.38506 -0.36281 -0.34976 -0.33922 -0.33289 -0.31922 -0.27834 -0.27193 -0.26969 -0.26748 -0.26668 -0.25457 -0.25186 -0.24994 -0.24841 -0.20821 -0.07467 -0.06203 -0.05933 -0.03876 -0.01760 -0.01144 0.03082 0.04814 0.07027 0.07686 0.08592 0.09369 0.10001 0.12598 0.13696 0.13907 0.14220 0.14800 0.14877 0.15987 0.18373 0.18957 0.19215 0.20763 0.20892 0.22783 0.23815 0.24494 0.24626 0.25339 0.25898 0.26854 0.27469 0.28893 0.29255 0.29644 0.31456 0.31642 0.32965 0.33853 0.34522 0.34947 0.35989 0.36724 0.37992 0.38937 0.39076 0.40512 0.41259 0.41382 0.42721 0.44234 0.46818 0.47116 0.48298 0.49434 0.50894 0.52172 0.53557 0.57737 0.58732 0.59418 0.60345 0.61206 0.61895 0.63560 0.67373 0.68399 0.70077 0.70745 0.72109 0.72599 0.75241 0.77250 0.77886 0.80697 0.81814 0.83543 0.84106 0.85972 0.88347 0.89086 0.90905 0.92938 0.94548 0.95797 0.96528 0.99317 1.01969 1.05258 1.07198 1.07705 1.10121 1.13903 1.15121 1.16782 1.18789 1.24286 1.27881 1.35434 1.41533 1.44880 1.65490 1.70407 5.87245 5.89552 5.90227 5.90371 5.90699 5.91311 8.65275 8.80322 22.24507 22.31130 22.36675 22.50577 22.52567 22.55252 22.58984 22.60470 22.67167 22.75293 22.80740 31.47291 41.49120 41.51676 217.52731 217.70493 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H -0.057779 -0.059592 -0.298882 -0.265244 -0.458550 0.498099 -0.430190 -0.337120 -0.181972 -0.193037 -0.121798 0.273229 -0.379634 0.093734 0.103555 -0.679370 0.231720 0.304102 0.337086 0.256783 0.256027 0.270228 0.255700 0.290568 0.292338 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 Cl Cl O O N C C C C C C C C C C C -0.057779 -0.059592 -0.298882 -0.265244 -0.121464 0.498099 -0.198470 -0.033019 0.074811 0.062989 -0.121798 0.273229 0.146295 0.093734 0.103555 -0.096464 0.00000 3.07114027e-01 3.28203799e-01 3.65765306e-01 2.49829295e+02 1.01478276e+01 1.05301392e+02 8.01150523e+00 -6.76007695e+00 1.25043889e+02 -6.1391 -2.9478 -0.0037 -0.0034 -0.0029 3.2885 9.5518 15.2753 30.7178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4963 15.2159 30.6151 52.6005 72.2202 78.4700 113.5019 131.2337 165.1311 227.0915 239.8364 268.2557 297.0873 324.8998 331.9137 365.3656 407.6808 411.9589 433.5770 505.7615 537.4745 617.3215 625.6359 641.1302 653.6079 677.8796 697.1545 704.4514 772.0431 814.7993 823.0914 842.6223 886.2982 891.4940 939.0793 970.7677 975.5392 993.9754 1003.7045 1074.9501 1117.9961 1143.2616 1155.5454 1188.0364 1195.0253 1244.2225 1247.5169 1260.0889 1299.0317 1343.3394 1372.5093 1403.7960 1432.5196 1437.1525 1479.6896 1511.6259 1595.7651 1610.0711 1675.1585 2276.0111 3014.6251 3053.8728 3087.1221 3126.1010 3128.5627 3165.4266 3173.2725 3191.9378 3540.5640 13.3715 5.5655 4.3678 7.7168 6.9982 11.2397 5.5305 5.3813 6.0396 7.7187 7.2182 4.4885 4.7850 4.0679 5.4993 5.6660 7.8988 3.0183 8.7694 2.7367 8.1668 6.8204 7.4535 1.4146 5.0938 7.0770 4.6635 3.7606 4.8186 1.3827 5.6427 1.4111 6.4951 1.5313 1.3540 4.1403 1.3186 3.7124 2.9460 2.6706 1.3405 1.0873 3.5223 1.1134 3.7762 1.1870 1.1188 2.0995 1.3396 1.2929 5.1924 3.8172 1.0970 1.1108 2.2818 2.3306 5.5230 6.2238 8.6519 11.7314 1.0592 1.0562 1.1024 1.1091 1.0902 1.0908 1.0954 1.0957 1.0762 0.0007 0.0008 0.0024 0.0126 0.0215 0.0408 0.0420 0.0546 0.0970 0.2345 0.2446 0.1903 0.2488 0.2530 0.3570 0.4456 0.7735 0.3018 0.9713 0.4124 1.3900 1.5314 1.7189 0.3426 1.2821 1.9160 1.3354 1.0995 1.6922 0.5409 2.2524 0.5903 3.0060 0.7170 0.7035 2.2988 0.7393 2.1610 1.7486 1.8182 0.9872 0.8373 2.7711 0.9259 3.1773 1.0827 1.0259 1.9641 1.3319 1.3746 5.7630 4.4320 1.3264 1.3517 2.9435 3.1377 8.2864 9.5059 14.3045 35.8055 5.6714 5.8037 6.1903 6.3861 6.2870 6.4394 6.4988 6.5771 7.9484 1.0312 2.1135 2.9607 0.6807 5.9955 1.0091 0.3687 2.8076 3.4052 4.3669 1.7532 6.2595 10.6531 30.7684 3.1442 4.5880 30.7272 0.0879 9.3873 38.9209 11.2107 4.8673 74.2156 34.6732 35.0357 6.4328 39.5751 8.8068 9.3528 43.7784 4.2665 62.8503 4.6419 1.4224 1.2124 285.3361 2.0717 37.4789 186.7847 63.5578 39.1742 0.0499 397.3069 6.3974 50.4183 54.2845 6.2416 6.5885 14.5439 36.8231 96.9698 34.7221 38.7755 7.4989 49.0527 687.4728 28.6486 42.5867 255.7799 5.3096 24.4354 9.0310 2.0415 1.4836 12.8152 2.2666 2.4824 4.5782 36.6372 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.16 0.19 0.03 0.35 0.24 0.02 -0.02 -0.22 -0.05 -0.07 -0.07 -0.02 -0.04 -0.16 -0.04 -0.07 -0.08 -0.03 -0.06 -0.10 -0.03 -0.10 0.03 0.00 -0.09 -0.02 -0.02 -0.13 0.11 0.02 -0.12 0.08 0.01 -0.05 -0.14 -0.04 -0.03 -0.18 -0.04 0.03 -0.15 0.00 0.09 -0.11 0.04 0.16 -0.07 0.09 -0.03 -0.19 -0.05 -0.11 0.05 0.00 -0.02 -0.22 -0.06 -0.08 -0.04 -0.02 -0.16 0.19 0.04 -0.05 -0.22 -0.06 -0.06 -0.14 -0.06 0.04 -0.12 -0.01 0.24 -0.16 0.26 -0.03 0.04 0.08 -0.11 -0.07 0.15 0.03 -0.06 -0.09 -0.07 0.12 -0.04 0.04 -0.09 -0.07 0.02 -0.06 -0.04 0.09 -0.18 -0.05 -0.06 0.08 0.01 0.07 -0.15 -0.02 -0.07 0.11 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