Gaussian 09 GINC-KIMIK2030 CBGUSER 000295245 EM64L-G09RevD.01 16-Apr-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 269.06189999999987 0 1 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28989.inp" -scrdir="/scratch/" chk=000295245.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 000295245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 14 15 15 16 16 17 17 18 13 14 10 5 10 19 6 7 8 11 12 20 13 21 10 14 15 22 23 24 13 25 16 17 26 18 27 18 28 29 1.7268 1.7255 1.2145 1.4338 1.4057 1.0231 1.4225 1.4056 1.3991 1.4943 1.3957 1.097 1.3965 1.0905 1.5025 1.3988 1.4028 1.1 1.0994 1.101 1.3939 1.0902 1.3962 1.3976 1.0932 1.3986 1.0904 1.3995 1.0903 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 4 4 6 5 5 8 5 5 12 6 6 13 10 10 14 3 3 4 6 6 6 22 22 23 7 7 13 1 1 8 2 2 9 9 9 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 13 21 21 14 15 15 4 9 9 22 23 24 23 24 24 13 25 25 8 12 12 9 16 16 17 26 26 18 27 27 18 28 28 17 29 29 125.2573 115.7864 118.549 118.7362 120.8754 120.3803 118.7857 121.7338 119.4799 120.2872 120.1357 119.573 119.7061 120.2816 120.0113 122.7356 118.4179 118.7805 123.4788 122.96 113.497 112.1595 111.628 111.8119 106.4111 106.1532 108.3531 118.8114 120.3367 120.852 118.8336 119.1485 122.0176 119.5557 118.6809 121.7631 120.1057 119.4817 120.4098 118.7829 120.5063 120.71 120.2447 119.7952 119.9583 120.3185 119.6808 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 6 6 21 21 14 14 15 15 10 10 15 15 10 10 14 14 7 7 25 25 2 2 9 9 9 9 26 26 14 14 27 27 15 15 28 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 12 1 12 3 4 3 4 2 16 2 16 17 26 17 26 1 8 1 8 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -158.2106 22.8212 14.3248 -164.6434 -7.4744 175.3673 -179.8216 3.0201 -177.7044 2.5761 1.2691 -178.4504 178.0912 -2.6453 -0.8601 178.4034 -0.7482 179.6016 178.9777 -0.6724 170.277 -70.4059 51.1628 -9.4406 109.8765 -128.5548 -0.0772 179.8943 -179.3449 0.6266 -179.9891 -0.1865 -0.3381 179.4646 122.3082 -60.5166 -54.6997 122.4755 2.3999 -177.4144 179.3974 -0.4169 177.9289 -1.4673 0.8004 -178.5957 -179.589 0.609 0.4397 -179.3623 -179.9445 -0.2654 -0.1286 179.5505 -0.646 179.8418 178.7445 -0.7677 0.2944 -179.9759 -179.384 0.3457 0.0899 -179.639 179.6012 -0.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8233 LenP2D= 26335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00095014 0.00000046 0.00000021 0.00000000 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 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 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 3.45101 3.50171 2.40445 2.69599 2.62262 1.93644 2.70972 2.68616 2.67065 2.87052 2.66504 2.06027 2.65923 2.06774 2.88766 2.68306 2.69865 2.08236 2.09315 2.09351 2.65417 2.06642 2.66345 2.65476 2.06884 2.66540 2.06640 2.67070 2.06829 2.06883 2.22799 2.01968 2.03551 2.04557 2.14260 2.09502 2.07173 2.12521 2.08624 2.10206 2.07877 2.10235 2.09969 2.08839 2.09510 2.29356 1.97596 2.01366 2.14188 2.07218 2.06912 1.93152 1.95661 1.95532 1.87051 1.87129 1.87416 2.07768 2.09754 2.10796 2.07656 2.08644 2.12018 2.15588 1.97893 2.14838 2.14291 2.01862 2.12165 2.08691 2.08832 2.10795 2.09130 2.09090 2.10098 2.08321 2.08806 2.11192 -3.13201 0.01117 0.00571 -3.13431 0.00199 3.14102 -3.13569 0.00333 -3.14021 0.00338 -0.00015 -3.13974 3.13940 -0.00400 -0.00057 3.13921 0.00045 -3.14100 3.14008 -0.00136 -3.12620 -1.03894 1.06960 0.01741 2.10467 -2.06998 0.00099 -3.14143 -3.13877 0.00200 3.14157 -0.00002 -0.00017 3.14142 3.12854 -0.01059 -0.01065 3.13340 -0.00122 -3.14018 3.13794 -0.00103 3.14109 0.00042 0.00149 -3.13918 3.14089 -0.00070 0.00013 -3.14146 -3.13935 0.00074 -0.00015 3.13995 -0.00078 3.14035 3.13984 -0.00222 0.00094 3.14127 -3.13914 0.00119 -0.00049 -3.14081 3.14158 0.00126 0.00000 -0.00015 0.00027 0.00010 0.00014 -0.00002 0.00007 0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00009 -0.00007 -0.00005 0.00005 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00023 -0.00003 -0.00021 0.00005 0.00003 -0.00008 0.00003 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00001 -0.00061 0.00045 0.00016 0.00025 0.00014 -0.00039 -0.00004 0.00000 -0.00004 0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00028 0.00032 -0.00004 -0.00012 0.00011 0.00001 -0.00006 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00001 -0.00004 0.00002 -0.00003 -0.00013 0.00004 -0.00014 0.00003 -0.00006 -0.00006 -0.00001 -0.00001 0.00007 0.00007 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00008 -0.00004 -0.00006 -0.00007 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00003 0.00010 -0.00007 0.00004 -0.00001 0.00008 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00010 0.00005 -0.00024 0.00003 -0.00008 -0.00005 0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00011 0.00003 -0.00004 0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00001 0.00005 0.00012 -0.00008 -0.00003 0.00001 0.00007 -0.00009 0.00004 -0.00007 0.00003 -0.00006 0.00003 0.00002 0.00005 0.00007 -0.00012 -0.00019 0.00000 0.00019 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00005 -0.00005 0.00010 -0.00011 -0.00005 0.00016 0.00003 -0.00006 0.00003 -0.00007 0.00006 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00016 -0.00041 -0.00021 -0.00046 0.00040 0.00076 0.00045 0.00082 -0.00014 -0.00016 0.00010 0.00009 0.00020 0.00007 -0.00005 -0.00019 -0.00006 0.00006 -0.00004 0.00008 -0.00081 -0.00078 -0.00074 -0.00082 -0.00080 -0.00076 -0.00005 -0.00011 0.00009 0.00003 0.00008 -0.00004 -0.00004 -0.00016 -0.00069 -0.00104 -0.00104 -0.00139 -0.00020 0.00006 0.00016 0.00042 0.00010 0.00030 -0.00020 0.00000 -0.00003 0.00010 0.00003 0.00016 -0.00014 0.00008 -0.00037 -0.00015 -0.00006 0.00001 -0.00028 -0.00020 0.00009 0.00019 -0.00014 -0.00003 0.00012 0.00002 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 0.00005 -0.00024 0.00003 -0.00008 -0.00005 0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00011 0.00003 -0.00004 0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00001 0.00005 0.00012 -0.00008 -0.00003 0.00001 0.00007 -0.00009 0.00004 -0.00007 0.00003 -0.00006 0.00003 0.00002 0.00005 0.00007 -0.00012 -0.00019 0.00000 0.00019 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00005 -0.00005 0.00010 -0.00011 -0.00005 0.00016 0.00003 -0.00006 0.00003 -0.00007 0.00006 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00016 -0.00041 -0.00021 -0.00046 0.00040 0.00076 0.00045 0.00082 -0.00014 -0.00016 0.00010 0.00009 0.00020 0.00007 -0.00005 -0.00019 -0.00006 0.00006 -0.00004 0.00008 -0.00081 -0.00078 -0.00074 -0.00082 -0.00080 -0.00076 -0.00005 -0.00011 0.00009 0.00003 0.00008 -0.00004 -0.00004 -0.00016 -0.00069 -0.00104 -0.00104 -0.00139 -0.00020 0.00006 0.00016 0.00042 0.00010 0.00030 -0.00020 0.00000 -0.00003 0.00010 0.00003 0.00016 -0.00014 0.00008 -0.00037 -0.00015 -0.00006 0.00001 -0.00028 -0.00020 0.00009 0.00019 -0.00014 -0.00003 0.00012 0.00002 0.00005 -0.00005 3.45110 3.50176 2.40421 2.69602 2.62254 1.93639 2.70977 2.68614 2.67066 2.87047 2.66503 2.06028 2.65918 2.06771 2.88764 2.68295 2.69868 2.08232 2.09317 2.09351 2.65411 2.06640 2.66343 2.65476 2.06880 2.66540 2.06636 2.67067 2.06828 2.06883 2.22792 2.01970 2.03556 2.04569 2.14251 2.09498 2.07175 2.12528 2.08616 2.10210 2.07870 2.10238 2.09964 2.08842 2.09513 2.29361 1.97604 2.01354 2.14169 2.07218 2.06931 1.93152 1.95664 1.95528 1.87051 1.87126 1.87420 2.07762 2.09758 2.10799 2.07651 2.08639 2.12028 2.15577 1.97888 2.14854 2.14294 2.01856 2.12169 2.08685 2.08838 2.10796 2.09133 2.09091 2.10094 2.08318 2.08811 2.11190 -3.13217 0.01076 0.00549 -3.13477 0.00238 -3.14141 -3.13524 0.00415 -3.14035 0.00323 -0.00005 -3.13966 3.13960 -0.00394 -0.00062 3.13902 0.00039 -3.14094 3.14004 -0.00129 -3.12700 -1.03972 1.06886 0.01659 2.10387 -2.07074 0.00094 -3.14154 -3.13868 0.00203 -3.14153 -0.00006 -0.00020 3.14126 3.12786 -0.01163 -0.01169 3.13201 -0.00142 -3.14012 3.13809 -0.00061 3.14119 0.00072 0.00130 -3.13918 3.14086 -0.00060 0.00016 -3.14130 -3.13949 0.00083 -0.00052 3.13979 -0.00084 3.14035 3.13957 -0.00243 0.00102 3.14146 -3.13928 0.00116 -0.00037 -3.14079 -3.14156 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000610 0.000101 0.003669 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.364047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 14 15 15 16 16 17 17 18 13 14 10 5 10 19 6 7 8 11 12 20 13 21 10 14 15 22 23 24 13 25 16 17 26 18 27 18 28 29 1.8262 1.853 1.2724 1.4267 1.3878 1.0247 1.4339 1.4215 1.4132 1.519 1.4103 1.0902 1.4072 1.0942 1.5281 1.4198 1.4281 1.1019 1.1076 1.1078 1.4045 1.0935 1.4094 1.4048 1.0948 1.4105 1.0935 1.4133 1.0945 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 10 4 4 6 5 5 8 5 5 12 6 6 13 10 10 14 3 3 4 6 6 6 22 22 23 7 7 13 1 1 8 2 2 9 9 9 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 6 7 7 8 11 11 12 20 20 13 21 21 14 15 15 4 9 9 22 23 24 23 24 24 13 25 25 8 12 12 9 16 16 17 26 26 18 27 27 18 28 28 17 29 29 127.6544 115.7193 116.626 117.2026 122.7617 120.0356 118.7015 121.7655 119.5328 120.4392 119.1048 120.4559 120.3035 119.656 120.0405 131.4112 113.2144 115.3743 122.7209 118.7269 118.5521 110.6678 112.1055 112.0317 107.1721 107.2168 107.3816 119.0425 120.1803 120.7772 118.9783 119.5441 121.4776 123.523 113.3841 123.0928 122.7798 115.6583 121.5618 119.5713 119.6517 120.7769 119.8228 119.7999 120.3772 119.3589 119.6372 121.0038 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 19 19 5 5 19 19 4 4 7 7 4 4 6 6 5 5 11 11 5 5 5 8 8 8 5 5 20 20 6 6 21 21 14 14 15 15 10 10 15 15 10 10 14 14 7 7 25 25 2 2 9 9 9 9 26 26 14 14 27 27 15 15 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 3 9 3 9 8 11 8 11 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 25 13 25 1 12 1 12 3 4 3 4 2 16 2 16 17 26 17 26 1 8 1 8 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 -179.4507 0.6398 0.3269 -179.5825 0.1138 -180.033 -179.6621 0.191 -179.9208 0.1939 -0.0087 -179.8941 179.8743 -0.2293 -0.0326 179.8637 0.0255 -179.9661 179.9135 -0.0781 -179.1179 -59.527 61.2836 0.9977 120.5886 -118.6009 0.0566 -179.9907 -179.8383 0.1143 -180.0013 -0.0012 -0.0097 179.9903 179.2524 -0.6067 -0.6102 179.5307 -0.0697 -179.9192 179.7905 -0.059 179.9714 0.0243 0.0855 -179.8617 179.96 -0.0401 0.0076 -179.9924 -179.8717 0.0425 -0.0084 179.9058 -0.0444 179.9286 179.8997 -0.1273 0.0536 179.9814 -179.8597 0.0682 -0.0281 -179.9549 -180.0009 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.06189999999987 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.154302 0.000000 6.748735 3.986563 0.000000 5.936249 3.078368 2.309607 0.000000 4.503096 4.085091 2.911021 1.433802 0.000000 3.997872 4.464854 4.285609 2.457704 1.422463 0.000000 3.989031 5.148858 2.807409 2.469817 1.405611 2.453878 0.000000 2.694006 5.749195 5.233128 3.731515 2.428507 1.399122 2.807222 0.000000 8.271372 2.704685 2.391217 2.432591 3.808896 4.843689 4.479504 6.145003 0.000000 6.863280 3.072170 1.214474 1.405671 2.521614 3.756547 3.003437 4.930531 1.502488 0.000000 5.188206 4.009342 5.070007 2.898350 2.548000 1.494293 3.832611 2.499639 4.934820 4.242627 0.000000 2.696192 6.291878 4.121226 3.745282 2.429501 2.829039 1.395684 2.440744 5.865654 4.390562 4.323073 0.000000 1.726755 6.525714 5.149157 4.209680 2.776364 2.417464 2.401274 1.396473 6.553016 5.164789 3.782556 1.393924 0.000000 8.867911 1.725514 3.496999 3.082542 4.435832 5.178389 5.343307 6.537010 1.398826 2.547009 4.912079 6.668085 7.157210 0.000000 9.214020 4.001636 3.020111 3.513927 4.836676 5.960629 5.311237 7.221573 1.402797 2.496278 6.110910 6.700826 7.517698 2.411233 0.000000 10.238482 2.690573 4.706638 4.405958 5.790192 6.474848 6.706973 7.853847 2.441767 3.832052 6.047097 8.045044 8.525478 1.396188 2.809508 0.000000 10.537373 4.502875 4.354359 4.709683 6.097045 7.112537 6.675305 8.429629 2.426492 3.787772 7.053259 8.067514 8.827092 2.777396 1.397583 2.427131 0.000000 10.998349 3.987768 5.044523 5.069453 6.497754 7.333104 7.274175 8.706778 2.806194 4.307560 7.025962 8.657775 9.272076 2.405379 2.425352 1.398600 1.399530 0.000000 6.433305 2.759131 3.198692 1.023125 2.092577 2.597216 3.347928 3.981042 2.539977 2.096983 2.481352 4.509227 4.734120 2.838131 3.634527 4.038053 4.624467 4.788348 0.000000 4.855302 5.308252 2.126936 2.707312 2.174238 3.448614 1.096967 3.904106 4.174840 2.705663 4.719207 2.159279 3.396825 5.221548 4.812176 6.535715 6.205735 6.946277 3.700128 0.000000 2.832290 6.328305 6.267942 4.618121 3.424428 2.164573 3.897522 1.090481 7.005060 5.883771 2.708315 3.421676 2.159314 7.260772 8.118385 8.526920 9.266613 9.447749 4.696210 4.994371 0.000000 5.125444 4.801610 6.091084 3.979816 3.463066 2.164014 4.612777 2.611809 6.000001 5.311514 1.100019 4.835307 4.002656 5.874916 7.195352 6.955624 8.100984 7.996193 3.570774 5.586075 2.358565 0.000000 5.800174 4.279357 5.310277 3.010295 2.947731 2.157002 4.255585 3.173703 4.864052 4.362023 1.099413 4.850057 4.394205 4.885064 5.884468 5.895854 6.742367 6.747593 2.355774 5.056216 3.368620 1.761282 0.000000 5.932222 3.044153 4.844496 2.794729 2.826367 2.160526 4.162266 3.286107 4.448835 3.946300 1.101049 4.839352 4.469122 4.177197 5.730359 5.277379 6.574854 6.383234 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22.58401 22.63259 22.65036 22.66127 22.66242 22.71348 22.77545 22.79747 31.49918 41.54817 217.77955 217.80388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74381 1.22406 0.97425 1.01005 1.08568 0.92448 1.78362 1.80257 1.80294 0.22827 0.22733 0.22731 0.68674 0.92134 0.92592 0.53731 0.95402 0.96229 0.74381 1.22404 0.97451 1.00946 1.08827 0.92354 1.79659 1.80208 1.79037 0.22717 0.22739 0.22776 0.85180 0.91467 0.77237 0.79965 0.95099 0.66836 1.13243 0.85923 0.97155 0.84349 1.31471 1.06845 1.03205 0.41010 0.23701 0.32753 1.15916 0.83109 0.82255 0.75899 0.96377 1.01504 1.13322 0.13040 0.22257 0.43793 1.17434 0.81399 0.75954 0.34693 0.80433 0.89423 0.88823 -0.07802 0.05670 0.01359 1.17433 0.81395 0.75450 0.36494 0.92104 0.84516 0.84000 -0.12076 0.05973 0.00781 1.17433 0.81404 0.75355 0.53713 0.93585 0.85428 0.84589 0.03851 0.16572 0.18692 1.17433 0.81400 0.74982 0.52639 0.92523 0.85437 0.86012 0.09655 0.17865 0.20035 1.17428 0.81381 0.75150 0.41128 0.90929 0.81249 0.91263 -0.03041 0.18891 -0.29398 1.17443 0.81395 0.78653 0.24752 0.90505 0.83707 0.78707 0.08640 0.08736 0.15076 1.17414 0.81428 0.72101 0.73878 0.93854 0.90774 0.90840 0.27299 0.18532 0.19603 1.17434 0.81404 0.75021 0.52869 0.92193 0.85955 0.85389 0.01608 0.17498 0.15436 1.17436 0.81396 0.75369 0.60604 0.79145 0.90279 0.90779 -0.06143 0.13048 0.13738 1.17435 0.81380 0.74551 0.69014 0.90176 0.85226 0.85059 0.09094 0.24795 -0.00735 1.17438 0.81398 0.75617 0.54762 0.90986 0.76701 0.94179 0.05376 0.21128 0.18886 1.17435 0.81405 0.75357 0.49948 0.89317 0.78468 0.95192 -0.01065 0.20877 0.15263 1.17438 0.81413 0.75579 0.51052 0.91514 0.77385 0.93495 0.06020 0.21810 0.07452 1.17440 0.81413 0.75849 0.51805 0.93291 0.76689 0.91531 0.15133 0.22329 -0.04431 0.49365 0.16835 0.50360 0.19759 0.51495 0.22610 0.51143 0.24105 0.51110 0.25555 0.50851 0.24860 0.51365 0.23052 0.51331 0.22246 0.51311 0.22639 0.51683 0.24163 0.51646 0.24203 -3.8186 3.8119 0.7188 5.4432 -113.3739 -119.3936 -113.0014 -3.3519 3.5272 3.4519 1.8824 -4.1373 2.2549 -3.3519 3.5272 3.4519 -287.2785 -53.5694 -51.8464 -19.6185 12.1372 -12.0167 -44.2311 -16.1114 -6.5319 15.3891 -8063.0874 -612.3975 -1045.9011 108.1268 129.8352 232.1890 -185.2510 103.9152 -176.0334 -1461.4897 -1432.1826 -278.3201 3.0312 12.4489 60.0186 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 0 269.06189999999987 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.613451 0.000000 6.947733 4.743937 0.000000 6.063995 3.112997 2.335395 0.000000 4.638421 4.295467 2.947743 1.426656 0.000000 4.119447 4.503372 4.361885 2.441687 1.433924 0.000000 4.110950 5.581586 2.838991 2.500139 1.421457 2.473284 0.000000 2.793791 5.896124 5.325300 3.733176 2.449458 1.413250 2.824141 0.000000 8.484052 2.890601 2.413087 2.507657 3.879172 4.924419 4.565104 6.240744 0.000000 7.030508 3.476895 1.272379 1.387831 2.525969 3.771065 3.045252 4.967143 1.528084 0.000000 5.318901 3.696145 5.168517 2.885871 2.580094 1.519012 3.877412 2.533975 5.015604 4.256717 0.000000 2.799497 6.753126 4.189071 3.780401 2.457768 2.853784 1.410277 2.452955 5.968294 4.453009 4.372572 0.000000 1.826194 6.866521 5.245294 4.238105 2.812261 2.446313 2.425847 1.407205 6.664638 5.227520 3.831832 1.404525 0.000000 9.177047 1.853025 3.772767 3.134376 4.555135 5.280653 5.529713 6.681150 1.419815 2.687213 4.947659 6.881831 7.355547 0.000000 9.457114 4.167940 2.709715 3.740931 4.993249 6.181717 5.386464 7.426773 1.428065 2.468752 6.408284 6.788509 7.672881 2.406867 0.000000 10.586483 2.737401 4.890642 4.539333 5.962522 6.669793 6.898866 8.075843 2.487494 3.956643 6.230797 8.267150 8.764809 1.409438 2.803471 0.000000 10.828470 4.645717 4.110432 4.978072 6.302974 7.408052 6.778124 8.705900 2.487027 3.804523 7.453938 8.183712 9.031345 2.798943 1.404839 2.437498 0.000000 11.347846 4.079432 5.028455 5.306937 6.718893 7.623444 7.441307 8.997443 2.880971 4.396582 7.382796 8.847170 9.523792 2.436822 2.438379 1.410472 1.413274 0.000000 6.544549 2.211326 3.220513 1.024718 2.086679 2.551272 3.385370 3.958783 2.612434 2.061752 2.403280 4.544133 4.750218 2.733171 4.010035 4.118550 5.063456 5.112120 0.000000 4.975662 5.819849 2.107091 2.734984 2.171819 3.455378 1.090249 3.914321 4.242489 2.742002 4.749161 2.176285 3.419604 5.409572 4.802805 6.698372 6.207232 7.040858 3.742747 0.000000 2.913244 6.372823 6.368945 4.612481 3.444552 2.173663 3.918267 1.094198 7.097352 5.916611 2.728714 3.439273 2.172358 7.384557 8.348618 8.748218 9.581637 9.764756 4.657077 5.008477 0.000000 5.205984 4.561624 6.221437 3.971545 3.486191 2.168696 4.641956 2.612198 6.107530 5.350036 1.101939 4.858968 4.017591 5.965397 7.506102 7.198660 8.530808 8.401301 3.497307 5.606501 2.339848 0.000000 6.020397 3.186336 5.154923 2.879005 2.917265 2.191029 4.256879 3.283176 4.707442 4.143899 1.107650 4.905209 4.498574 4.501157 6.105398 5.721038 7.064551 6.905474 2.229385 5.013645 3.509430 1.778168 0.000000 6.004431 3.215832 5.167371 2.903874 2.927633 2.190257 4.262349 3.270906 4.735662 4.165303 1.107839 4.902400 4.488376 4.532661 6.132587 5.752982 7.094001 6.936929 2.267176 5.022394 3.490583 1.778832 1.785315 0.000000 2.937209 7.723793 4.619223 4.671508 3.449004 3.947281 2.176046 3.444107 6.658900 5.131346 5.466015 1.093504 2.177209 7.693189 7.312691 9.047821 8.717492 9.506968 5.514167 2.512633 4.341203 5.929586 5.980163 5.977027 0.000000 9.175524 5.028954 2.230134 3.924486 4.968205 6.290508 5.064823 7.412294 2.142859 2.539005 6.763756 6.418120 7.455006 3.384407 1.094781 3.897793 2.186811 3.441988 4.440439 4.303197 8.406893 7.863610 6.549776 6.573441 6.796298 0.000000 11.168918 2.788760 5.877157 5.222334 6.612507 7.135077 7.672643 8.547708 3.465227 4.850906 6.475055 8.999959 9.366933 2.169605 3.896786 1.093489 3.435895 2.182559 4.625158 7.579039 9.114437 7.347726 5.913030 5.944307 9.843942 4.990881 0.000000 11.582744 5.739899 4.698085 5.898471 7.160187 8.340066 7.485165 9.594574 3.468902 4.634574 8.478363 8.870072 9.815371 3.893339 2.167894 3.433766 1.094493 2.181669 6.077343 6.799152 10.510262 9.564443 8.104874 8.133788 9.304302 2.521858 4.349241 0.000000 12.436999 4.905927 6.088516 6.387946 7.804440 8.676567 8.535556 10.060416 3.975693 5.490549 8.361906 9.941760 10.612117 3.427808 3.437074 2.171441 2.188564 1.094777 6.146311 8.121404 10.803355 9.352480 7.851546 7.883193 10.595300 4.360226 2.511410 2.530670 0.000000 0.8897101 0.1472529 0.1264445 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 8154 LenP2D= 26004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.77448767220 -1588.68477207743 0.089715594774 -1588.97055635784 -0.285784280415 -1588.97660587636 -0.006049518514 -1589.11123071917 -0.134624842808 -1589.13435336990 -0.023122650739 -1589.13678201147 -0.002428641562 -1589.13708424200 -0.000302230537 -1589.13712253515 -0.000038293146 -1589.13712461930 -0.000002084146 -1589.13711945717 0.000005162129 -1589.13711973022 -0.000000273049 -1589.13711959485 0.000000135365 -1589.13711983784 -0.000000242987 -1589.13711984452 -0.000000006679 -1589.13711984478 -0.000000000263 -1589.13711984479 -0.000000000013 -1589.13711984481 -0.000000000013 -1589.13711984 18 1.584201184617e+03 -6.607110399352e+03 2.002078937431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50233783e+00 1.49972568e+00 2.82781053e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 8 7 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 0.046334023 -0.006431727 -0.000553126 0.023794189 -0.004941444 0.043853714 0.008811842 -0.062970724 -0.034959497 0.007989537 -0.002825265 0.000059227 -0.011953633 0.004573877 0.000872549 -0.001411850 -0.000980742 -0.000747289 -0.006779603 -0.009285925 -0.011545673 0.000585627 0.001117000 0.001045056 0.005589204 -0.001266659 -0.004280318 -0.003269091 0.063648131 0.030648297 -0.004205815 0.006034360 0.009114806 0.000042045 -0.004139974 -0.003187831 -0.021090576 0.002987370 0.000051393 -0.016826112 0.005192650 -0.021259944 0.000109727 -0.002721737 -0.008521797 -0.005720279 0.001846607 0.005683160 -0.006145740 0.000522884 -0.010625728 -0.010489730 0.003386311 0.001923668 -0.002343730 -0.002604420 -0.000712132 0.002702270 0.003403365 0.003535174 0.001181590 0.001312369 0.001833575 0.002767335 -0.000001004 -0.000572535 -0.003907660 0.005334587 -0.001779412 -0.003866431 -0.000499828 0.000967874 0.001387988 -0.001347547 -0.001289493 0.001329397 -0.000743614 -0.000329243 -0.000210268 0.000196459 0.002477677 -0.001866957 0.000444697 -0.002451188 -0.002537300 0.000759941 0.000749035 0.063648131 0.014176882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1589.15758414855 -1589.15758454878 -0.000000400230 -1589.15758324205 0.000001306721 -1589.15758351847 -0.000000276411 -1589.15758339152 0.000000126943 -1589.15758362616 -0.000000234634 -1589.15758363329 -0.000000007129 -1589.15758363353 -0.000000000245 -1589.15758363366 -0.000000000129 -1589.15758363366 -0.000000000004 -1589.15758363 10 1.583198881658e+03 -6.546533124636e+03 1.972284376550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736129 -100.698864 -18.749157 -14.052971 -10.025365 -9.998538 -9.963419 -9.963089 -9.956699 -9.941888 -9.939533 -9.934476 -9.931941 -9.930485 -9.919619 -9.917136 -9.910865 -9.909807 -9.215313 -9.177880 -7.040525 -7.027792 -7.027135 -7.003584 -6.989935 -6.989621 -0.965489 -0.875391 -0.833802 -0.805923 -0.785118 -0.761439 -0.719961 -0.713223 -0.692581 -0.674733 -0.641582 -0.602775 -0.577730 -0.569897 -0.546888 -0.529064 -0.506286 -0.488997 -0.458688 -0.439778 -0.427912 -0.423754 -0.416372 -0.407946 -0.403272 -0.394498 -0.388528 -0.382411 -0.370073 -0.364444 -0.363957 -0.347830 -0.341161 -0.334925 -0.329730 -0.320420 -0.316531 -0.301712 -0.301088 -0.265282 -0.260965 -0.252092 -0.247158 -0.233096 -0.221131 -0.199789 -0.098465 -0.065967 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-0.03239 0.00738 -0.01679 -0.00243 -0.00318 -0.02053 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74383 1.22403 0.97457 1.01038 1.08713 0.92845 1.78221 1.80242 1.80295 0.22892 0.22777 0.22749 0.66158 0.91447 0.92380 0.57736 0.97515 0.97428 0.74384 1.22401 0.97497 1.00956 1.08723 0.94360 1.79671 1.79889 1.79182 0.22739 0.22800 0.22839 0.84923 0.86980 0.78133 0.83493 0.91253 0.77869 1.13250 0.85920 0.97022 0.86837 1.31176 1.03199 1.03795 0.45007 0.34050 0.27993 1.15913 0.83107 0.82166 0.76365 0.96784 1.10300 1.05255 0.13044 0.37987 0.24810 1.17437 0.81400 0.75996 0.36020 0.80261 0.85982 0.91302 -0.07943 0.10915 -0.02420 1.17437 0.81395 0.75208 0.40459 0.91125 0.81517 0.85799 -0.10338 0.11786 -0.03335 1.17435 0.81404 0.75439 0.54669 0.93163 0.80765 0.88462 0.03782 0.19973 0.16728 1.17436 0.81402 0.75101 0.53649 0.91939 0.82346 0.88232 0.08944 0.20332 0.17179 1.17435 0.81385 0.74960 0.49724 0.90329 0.82816 0.86871 -0.02723 0.06076 -0.16164 1.17450 0.81400 0.78555 0.24651 0.88749 0.78637 0.82011 0.07127 0.13542 0.10060 1.17418 0.81428 0.72071 0.74640 0.93583 0.90930 0.89164 0.26905 0.19628 0.17996 1.17437 0.81407 0.75150 0.54263 0.91306 0.82186 0.88520 0.00048 0.20001 0.13277 1.17449 0.81397 0.74924 0.64725 0.74823 0.86770 0.91974 -0.04733 0.17243 0.06565 1.17453 0.81377 0.74295 0.74976 0.87506 0.83384 0.80561 0.07075 0.15825 0.02087 1.17441 0.81398 0.75774 0.56708 0.92107 0.79640 0.88389 -0.01873 0.20720 0.19120 1.17438 0.81407 0.75527 0.51496 0.89009 0.82676 0.90016 -0.03460 0.21163 0.17922 1.17440 0.81413 0.75472 0.53429 0.92903 0.80448 0.87876 0.05210 0.17930 0.11702 1.17444 0.81413 0.76014 0.52587 0.94332 0.79302 0.86076 0.14559 0.15631 0.04342 0.48681 0.18803 0.50349 0.17845 0.51274 0.23014 0.51059 0.24512 0.50688 0.25716 0.50653 0.25505 0.51133 0.23344 0.50502 0.20244 0.51072 0.22941 0.51418 0.24387 0.51393 0.24272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N 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 -0.066797 -0.080911 -0.282493 -0.457310 0.310506 0.289471 -0.318199 -0.365598 0.292916 0.178191 -0.837626 -0.235934 -0.111363 -0.245379 -0.294251 -0.231952 -0.238227 -0.217006 0.325166 0.318055 0.257118 0.244295 0.235961 0.238424 0.255233 0.292535 0.259868 0.241956 0.243350 0.00000 -1.79788734e+00 6.95870103e-01 8.45347714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5698 1.7687 2.1487 5.3505 -112.0452 -119.6019 -116.2256 0.1688 4.3537 5.2101 3.9123 -3.6443 -0.2680 0.1688 4.3537 5.2101 -341.0658 -136.1560 -9.3413 -32.9271 -23.0777 -0.7887 -29.1296 -44.2058 0.2822 4.9991 -8510.7510 -736.2143 -1128.7547 273.6148 191.6321 333.2932 -331.6042 94.7376 -313.1315 -1572.5636 -1535.5419 -298.7220 9.3354 17.4250 114.9770 0 -1589.1575836 5.989E-9 1.034E-4 2.9087359,-2.7094716,-0.1992643,0.1255171,3.2368433,3.8735618 C01 [X(C14H11Cl2N1O1)] -1.7978873 0.6958701 0.8453477 @ 0.000000412 0.000011207 -0.000000991 0.000064600 -0.000058311 -0.000219425 0.000013212 0.000047261 -0.000362489 0.000017343 0.000018867 0.000119993 -0.000019584 0.000118877 0.000036658 0.000117029 -0.000026104 -0.000007291 -0.000009456 -0.000044363 0.000028188 -0.000023917 0.000033012 -0.000028842 -0.000333620 -0.000142304 -0.000183040 0.000010252 -0.000212602 0.000489422 -0.000020837 0.000052209 0.000087383 0.000040529 -0.000058364 0.000093248 -0.000019726 0.000006769 -0.000055375 0.000176197 0.000151621 0.000278159 0.000058659 0.000032352 0.000014977 -0.000112091 -0.000061011 -0.000045790 -0.000008446 0.000031275 -0.000029581 0.000077344 -0.000017626 0.000027811 -0.000078547 0.000032591 -0.000077534 0.000048602 0.000040943 -0.000042653 -0.000007950 -0.000009951 0.000000091 -0.000020338 -0.000062392 -0.000023462 0.000055266 0.000093854 -0.000031711 -0.000012904 -0.000009655 -0.000051957 -0.000007420 -0.000003008 0.000012473 -0.000041685 0.000027375 -0.000038100 0.000015403 0.000019283 -0.000024510 0.000015499 -0.000035644 0.000033791 0.000006175 0.000023837 0.000000558 269.06189999999987 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295245 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8361.inp" -scrdir="/scratch/" chk=000295245-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 000295245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 16 14 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 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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| 0.000478 0.000119 0.025894 0.008787 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.595193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.8922917673 218 500 218 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06189999999987 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.613451 0.000000 6.947732 4.743937 0.000000 6.063995 3.112998 2.335395 0.000000 4.638420 4.295467 2.947743 1.426656 0.000000 4.119447 4.503372 4.361885 2.441687 1.433923 0.000000 4.110949 5.581585 2.838991 2.500139 1.421456 2.473283 0.000000 2.793790 5.896124 5.325300 3.733176 2.449458 1.413250 2.824140 0.000000 8.484052 2.890601 2.413087 2.507656 3.879173 4.924419 4.565103 6.240744 0.000000 7.030507 3.476896 1.272379 1.387831 2.525969 3.771065 3.045251 4.967143 1.528084 0.000000 5.318901 3.696144 5.168517 2.885871 2.580094 1.519013 3.877412 2.533976 5.015604 4.256717 0.000000 2.799496 6.753127 4.189071 3.780401 2.457769 2.853785 1.410277 2.452956 5.968294 4.453009 4.372572 0.000000 1.826194 6.866521 5.245294 4.238105 2.812261 2.446314 2.425847 1.407205 6.664638 5.227520 3.831832 1.404526 0.000000 9.177047 1.853025 3.772767 3.134376 4.555135 5.280653 5.529713 6.681150 1.419815 2.687213 4.947658 6.881832 7.355547 0.000000 9.457114 4.167940 2.709715 3.740931 4.993249 6.181717 5.386463 7.426773 1.428065 2.468752 6.408283 6.788509 7.672880 2.406867 0.000000 10.586482 2.737401 4.890642 4.539332 5.962522 6.669793 6.898866 8.075842 2.487494 3.956643 6.230797 8.267151 8.764809 1.409438 2.803471 0.000000 10.828470 4.645717 4.110432 4.978072 6.302974 7.408052 6.778123 8.705899 2.487027 3.804523 7.453937 8.183712 9.031345 2.798943 1.404839 2.437498 0.000000 11.347846 4.079433 5.028456 5.306937 6.718893 7.623444 7.441307 8.997444 2.880972 4.396583 7.382796 8.847170 9.523793 2.436823 2.438379 1.410472 1.413273 0.000000 6.544549 2.211327 3.220513 1.024718 2.086679 2.551271 3.385369 3.958783 2.612434 2.061753 2.403279 4.544134 4.750218 2.733172 4.010035 4.118550 5.063456 5.112121 0.000000 4.975661 5.819849 2.107091 2.734984 2.171819 3.455378 1.090249 3.914321 4.242489 2.742002 4.749162 2.176285 3.419604 5.409572 4.802805 6.698372 6.207232 7.040858 3.742747 0.000000 2.913243 6.372823 6.368945 4.612481 3.444552 2.173663 3.918267 1.094198 7.097352 5.916611 2.728714 3.439273 2.172358 7.384557 8.348617 8.748218 9.581637 9.764757 4.657077 5.008477 0.000000 5.205983 4.561624 6.221437 3.971545 3.486191 2.168696 4.641956 2.612199 6.107529 5.350036 1.101939 4.858968 4.017591 5.965397 7.506101 7.198660 8.530808 8.401302 3.497307 5.606501 2.339848 0.000000 6.020397 3.186336 5.154923 2.879005 2.917266 2.191029 4.256879 3.283176 4.707442 4.143900 1.107649 4.905210 4.498574 4.501157 6.105399 5.721038 7.064551 6.905475 2.229386 5.013645 3.509430 1.778168 0.000000 6.004430 3.215832 5.167371 2.903874 2.927633 2.190257 4.262348 3.270906 4.735662 4.165303 1.107840 4.902400 4.488376 4.532661 6.132586 5.752981 7.094000 6.936929 2.267176 5.022394 3.490583 1.778833 1.785315 0.000000 2.937209 7.723793 4.619223 4.671509 3.449004 3.947281 2.176047 3.444107 6.658901 5.131346 5.466016 1.093504 2.177209 7.693189 7.312691 9.047821 8.717492 9.506969 5.514168 2.512633 4.341203 5.929586 5.980164 5.977027 0.000000 9.175523 5.028954 2.230134 3.924486 4.968206 6.290508 5.064822 7.412293 2.142859 2.539004 6.763756 6.418120 7.455006 3.384407 1.094781 3.897793 2.186811 3.441989 4.440440 4.303197 8.406893 7.863610 6.549776 6.573441 6.796298 0.000000 11.168917 2.788760 5.877157 5.222334 6.612507 7.135077 7.672643 8.547708 3.465227 4.850906 6.475055 8.999959 9.366933 2.169605 3.896786 1.093489 3.435895 2.182560 4.625158 7.579039 9.114437 7.347726 5.913030 5.944307 9.843943 4.990881 0.000000 11.582743 5.739899 4.698086 5.898471 7.160188 8.340066 7.485165 9.594574 3.468902 4.634574 8.478364 8.870073 9.815372 3.893339 2.167895 3.433766 1.094493 2.181669 6.077343 6.799152 10.510262 9.564443 8.104874 8.133788 9.304302 2.521859 4.349241 0.000000 12.436998 4.905927 6.088516 6.387945 7.804440 8.676567 8.535556 10.060416 3.975693 5.490549 8.361905 9.941760 10.612117 3.427807 3.437074 2.171441 2.188564 1.094776 6.146310 8.121404 10.803354 9.352480 7.851546 7.883193 10.595300 4.360227 2.511410 2.530670 0.000000 C14H11Cl2NO 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 0 269.06189999999987 AuxInfo=1/0/N:11,17,18,15,16,12,7,8,6,13,9,14,5,10,1,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:29ClClO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s6;;s3s4s9;s6;s7;s1s8s12;s2s9;s9;s14;s15;s16s17;s4;s7;s8;s11;s11;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8897101 0.1472529 0.1264445 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= 9591 NPrTT= 47995 LenC2= 8154 LenP2D= 26004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1588.80142338025 -1588.02481929992 0.776604080334 -1588.77025226759 -0.745432967673 -1589.12595318930 -0.355700921708 -1589.13679266527 -0.010839475967 -1589.15544090222 -0.018648236950 -1589.15696900840 -0.001528106182 -1589.15728341652 -0.000314408127 -1589.15737993463 -0.000096518103 -1589.15741224493 -0.000032310305 -1589.15742559233 -0.000013347397 -1589.15754792276 -0.000122330434 -1589.15754755867 0.000000364092 -1589.15754821157 -0.000000652898 -1589.15754824240 -0.000000030831 -1589.15754833518 -0.000000092776 -1589.15754833883 -0.000000003654 -1589.15754833913 -0.000000000297 -1589.15754833914 -0.000000000011 -1589.15754833916 -0.000000000022 -1589.15754834 20 1.583199291415e+03 -6.546534335723e+03 1.972285204201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 7.54D+02 1.74D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.52D+02 2.16D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 1.02D+00 1.64D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 9.23D-04 3.34D-03. 72 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 2.34D-07 3.56D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 3.74D-11 7.53D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 4.95D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.580 12.247 189.404 0.077 0.019 71.176 551.397 30.929 427.686 0.142 -0.312 106.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1873.500S 2018-04-16T16:13:27.000+02:00 -100.73612 -100.69885 -18.74914 -14.05297 -10.02536 -9.99853 -9.96342 -9.96308 -9.95669 -9.94188 -9.93953 -9.93446 -9.93193 -9.93048 -9.91961 -9.91713 -9.91086 -9.90980 -9.21531 -9.17787 -7.04052 -7.02779 -7.02713 -7.00357 -6.98992 -6.98961 -0.96548 -0.87539 -0.83380 -0.80592 -0.78511 -0.76143 -0.71996 -0.71322 -0.69258 -0.67473 -0.64158 -0.60277 -0.57773 -0.56989 -0.54688 -0.52906 -0.50628 -0.48899 -0.45868 -0.43977 -0.42791 -0.42375 -0.41637 -0.40794 -0.40327 -0.39449 -0.38852 -0.38241 -0.37007 -0.36444 -0.36395 -0.34782 -0.34116 -0.33492 -0.32973 -0.32042 -0.31652 -0.30171 -0.30108 -0.26528 -0.26096 -0.25209 -0.24715 -0.23309 -0.22112 -0.19979 -0.09846 -0.06596 -0.05406 -0.04635 -0.04148 -0.01121 0.00148 0.06857 0.08254 0.09521 0.09750 0.10138 0.10848 0.11679 0.12078 0.13592 0.13861 0.14382 0.14709 0.16335 0.16488 0.16889 0.17365 0.18127 0.20656 0.21843 0.22931 0.23623 0.24327 0.24629 0.24794 0.25278 0.27077 0.27098 0.28200 0.28938 0.29060 0.30043 0.31338 0.32000 0.33456 0.33717 0.34143 0.34459 0.34692 0.35315 0.35977 0.36615 0.36851 0.37466 0.37494 0.37599 0.38071 0.39031 0.39779 0.39925 0.40905 0.41548 0.42132 0.42558 0.44411 0.46450 0.48845 0.49352 0.49720 0.50510 0.51494 0.52805 0.53937 0.54795 0.56863 0.58593 0.58778 0.59556 0.60730 0.61590 0.61944 0.64879 0.66492 0.67303 0.69412 0.69564 0.71888 0.73468 0.74897 0.78032 0.78205 0.79131 0.80136 0.84407 0.87522 0.89437 0.90911 0.92552 0.92920 0.93818 0.95395 0.98435 0.99840 1.01166 1.02685 1.04091 1.06147 1.06997 1.08781 1.09322 1.10837 1.12204 1.16292 1.16554 1.21056 1.23562 1.24405 1.28614 1.35127 1.38546 1.42859 1.45694 1.48578 1.73871 5.84880 5.87950 5.89649 5.91196 5.91423 5.96977 8.81685 8.84975 22.24462 22.30976 22.48255 22.52312 22.54131 22.56454 22.57811 22.62575 22.63980 22.65073 22.65630 22.69992 22.74799 22.77723 31.51464 41.55764 217.71909 217.75932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N 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 -0.066759 -0.080954 -0.282572 -0.457507 0.310700 0.289593 -0.318255 -0.365748 0.292951 0.178337 -0.837586 -0.235932 -0.111409 -0.245349 -0.294133 -0.231984 -0.238279 -0.217059 0.325169 0.318013 0.257160 0.244300 0.235961 0.238411 0.255218 0.292503 0.259867 0.241965 0.243379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N C C C C C C C C C C C C C C -0.066759 -0.080954 -0.282572 -0.132338 0.310700 0.289593 -0.000242 -0.108587 0.292951 0.178337 -0.118914 0.019286 -0.111409 -0.245349 -0.001630 0.027883 0.003686 0.026320 0.00000 -1.88553042e+00 9.35385308e-01 -1.23639917e-02 3.28580376e+02 1.22472073e+01 1.89403508e+02 7.70892838e-02 1.94743057e-02 7.11755576e+01 -11.6085 -4.1629 -0.0012 -0.0011 0.0008 2.9161 5.2646 27.4838 59.0549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5080 27.4821 59.0498 80.1792 105.5748 148.1387 164.5679 180.9306 201.5214 210.4872 226.1385 235.5419 277.0561 336.5332 354.5947 380.2690 414.0872 438.2412 449.7182 456.4663 484.8129 492.8134 535.6809 550.1977 619.8347 650.9748 665.6402 685.0496 695.9449 725.9559 741.8032 779.1052 779.6040 840.5406 859.0374 870.1716 874.8546 883.3269 972.7471 980.8303 992.9417 999.7047 1010.4989 1036.2460 1043.4485 1089.6539 1094.4191 1114.0340 1129.3330 1172.4790 1194.5126 1223.5934 1258.2086 1266.3556 1285.8610 1364.3266 1371.9852 1398.6760 1402.3127 1415.9048 1447.5124 1461.1202 1478.6577 1481.9425 1525.0898 1556.1939 1583.4168 1594.5784 1606.2653 1613.9306 2965.5541 3038.2779 3092.3819 3143.3034 3154.9404 3158.0148 3166.7179 3168.7382 3179.0663 3201.8449 3467.4922 6.1346 7.1214 6.9519 8.3831 4.7414 4.4854 11.6369 2.0012 1.4256 7.0427 5.4390 5.6009 5.8830 8.3173 5.1322 9.3188 9.4613 3.3738 3.1540 4.0864 6.8701 4.3356 5.6068 3.2748 6.8713 7.1721 3.9537 1.3430 7.3034 3.2639 2.7982 5.1847 1.5312 1.3731 6.2670 1.3444 6.8676 1.3827 1.3587 1.3180 1.5703 6.5286 1.3442 2.9100 1.5194 2.1224 2.3424 1.7618 1.8193 1.0583 1.9438 2.6516 1.5748 1.5263 2.2646 7.1232 6.6835 3.3584 1.2938 2.3682 2.2715 1.9079 1.0471 1.4823 2.2292 5.4685 7.2480 5.4223 6.8935 3.4306 1.0394 1.0977 1.0962 1.0862 1.0902 1.0925 1.0950 1.0915 1.1006 1.0946 1.0771 0.0003 0.0032 0.0143 0.0318 0.0311 0.0580 0.1857 0.0386 0.0341 0.1838 0.1639 0.1831 0.2661 0.5550 0.3802 0.7939 0.9558 0.3818 0.3758 0.5017 0.9514 0.6204 0.9479 0.5841 1.5554 1.7907 1.0321 0.3713 2.0841 1.0135 0.9072 1.8543 0.5483 0.5716 2.7248 0.5998 3.0969 0.6357 0.7575 0.7470 0.9122 3.8443 0.8087 1.8411 0.9747 1.4847 1.6530 1.2883 1.3671 0.8572 1.6341 2.3390 1.4689 1.4421 2.2061 7.8120 7.4122 3.8710 1.4990 2.7972 2.8041 2.3998 1.3488 1.9180 3.0548 7.8027 10.7068 8.1231 10.4790 5.2648 5.3860 5.9702 6.1761 6.3229 6.3932 6.4197 6.4696 6.4573 6.5533 6.6117 7.6303 2.8192 0.6189 4.1677 0.1263 0.7299 0.0680 2.6033 2.5336 0.1659 1.2020 0.0470 0.2431 0.3085 2.5390 0.8114 43.1618 8.9722 0.0795 14.6918 1.6356 2.9144 4.1137 0.2340 13.6713 0.8133 10.6971 2.2208 44.3923 17.8881 4.8220 57.3958 0.8740 45.5395 50.1031 42.7845 18.1363 37.5815 0.5655 1.8116 4.2339 8.9291 39.7696 1.1957 13.4332 7.3103 4.4750 17.5480 7.5995 6.0962 7.4171 25.2771 39.4363 36.0334 3.6977 43.5335 1.9751 73.4703 39.0479 9.1953 19.3498 61.3444 25.8569 17.0408 185.4403 394.7306 6.1897 67.3292 56.2034 24.6512 58.9482 19.1567 16.4884 21.6465 4.5131 1.5509 4.1105 9.0749 1.8858 19.1349 11.9817 125.2455 17 17 8 7 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 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 0.19 0.00 0.00 -0.03 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