Gaussian 09 GINC-KIMIK2025 CBGUSER 000035484 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.52029999999985 0 1 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6132.inp" -scrdir="/scratch/" chk=000035484.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035484 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 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 15 15 16 16 17 17 18 18 20 20 20 21 19 19 19 14 10 14 22 11 14 23 11 12 11 13 12 13 15 16 19 20 17 24 18 25 21 26 21 27 28 29 30 31 1.8105 1.8085 1.8099 1.2269 1.3953 1.4161 1.0171 1.415 1.4041 1.0162 1.3375 1.3428 1.3374 1.3428 1.3429 1.3428 1.3949 1.395 1.4909 1.4906 1.3949 1.0871 1.3949 1.0806 1.3948 1.0861 1.3949 1.0862 1.0944 1.0939 1.0945 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 10 14 11 11 14 11 11 12 5 5 15 6 6 7 7 7 9 8 8 9 4 4 5 10 10 17 10 10 18 15 15 21 16 16 21 1 1 1 2 2 3 13 13 13 28 28 29 17 17 18 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 14 22 22 14 23 23 12 13 13 15 16 16 7 8 8 9 19 19 9 20 20 5 6 6 17 24 24 18 25 25 21 26 26 21 27 27 2 3 12 3 12 12 28 29 30 29 30 30 18 31 31 128.6154 115.4663 115.9183 127.9904 114.5312 117.4784 112.9189 112.9183 113.3708 119.9918 120.0136 119.9945 116.2485 116.214 127.5375 126.6236 116.6803 116.6961 126.6309 116.6701 116.699 124.7019 125.3339 109.9642 120.0033 120.7954 119.2013 119.9985 124.5033 115.4983 119.9988 120.0076 119.9936 120.0013 120.0799 119.9188 105.5689 107.8739 110.8293 105.7878 115.7324 110.6096 110.9403 109.7362 110.6676 108.6504 108.0424 108.7406 120.0036 119.9979 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 22 22 10 10 22 22 14 14 23 23 11 11 23 23 12 12 11 11 13 13 11 11 13 13 12 12 5 5 16 16 5 5 15 15 7 7 7 9 9 9 8 8 8 9 9 9 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 27 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 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 11 11 12 12 11 11 13 13 12 12 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 15 16 15 16 4 6 4 6 7 8 7 8 4 5 4 5 6 8 9 19 6 7 9 20 7 19 8 20 17 24 17 24 18 25 18 25 1 2 3 1 2 3 28 29 30 28 29 30 21 26 21 26 21 27 21 27 18 31 18 31 17 31 17 31 -179.998 -0.0264 0.0038 179.9754 -0.0065 179.997 179.9917 -0.0048 0.0978 -179.9564 -179.9504 -0.0046 0.003 179.9996 -179.9476 0.0489 179.9221 -0.0165 0.0142 -179.921 -179.9311 0.0076 0.0057 179.9766 -0.0036 179.9317 -0.0074 -179.9783 179.981 -0.013 0.0095 -179.9846 -179.9763 0.0196 -0.0047 179.9912 -120.0539 0.0879 120.3481 60.0043 -179.8539 -59.5937 154.8101 -85.1193 34.8904 -25.216 94.8545 -145.1357 -0.0095 179.9925 179.9847 -0.0134 0.0 179.998 -179.9963 0.0017 0.0047 -179.996 -179.9972 0.0021 0.0 -179.9993 -179.998 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 9837 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.10D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00809 0.00888 0.01478 0.01494 0.01557 0.01570 0.01612 0.01615 0.01636 0.01754 0.01995 0.02032 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02448 0.02457 0.02504 0.03053 0.07249 0.07562 0.10947 0.11140 0.14426 0.15018 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16123 0.16305 0.17553 0.21571 0.22014 0.22445 0.22552 0.23560 0.24186 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25093 0.25222 0.25326 0.25331 0.26473 0.29157 0.32812 0.33910 0.34294 0.34347 0.34383 0.35127 0.35235 0.35263 0.35276 0.35422 0.37374 0.39077 0.42105 0.42665 0.44703 0.44768 0.44907 0.45517 0.46405 0.46489 0.47188 0.47645 0.50715 0.51888 0.52966 0.55128 0.57082 0.57580 0.62289 0.91333 RFO step: Lambda=-2.18086289D-06. 1 2 3 0.00182749 0.00000340 0.00000000 0.00000257 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.53083 3.47010 3.53100 2.36505 2.69700 2.64726 1.93231 2.62043 2.71421 1.93701 2.58792 2.55830 2.60371 2.58060 2.57686 2.59599 2.68634 2.68338 2.90378 2.83721 2.66222 2.07556 2.66769 2.06159 2.67288 2.06999 2.67042 2.07035 2.07908 2.09138 2.08110 2.06891 2.22223 1.99603 2.06493 2.25695 1.93945 2.08678 1.98776 2.01899 2.00817 2.03899 2.15370 2.09049 2.12184 1.97913 2.18222 2.21022 2.05643 2.01653 2.15901 2.06388 2.06024 2.19026 2.17135 1.92158 2.09973 2.09468 2.08878 2.07926 2.08944 2.11449 2.09857 2.08563 2.09898 2.11801 2.07295 2.09223 1.90251 1.89726 1.89485 1.90239 1.97073 1.89489 1.92328 1.91483 1.93118 1.88201 1.93400 1.87727 2.08031 2.10019 2.10269 -3.14149 0.00025 0.00020 -3.14124 0.00051 -3.14092 -3.14118 0.00057 0.00001 -3.14141 3.14089 -0.00053 -0.00049 3.14095 -3.14132 0.00012 3.14089 -0.00090 0.00166 -3.14086 -3.13991 0.00187 -0.00363 3.12624 -0.00325 3.13925 0.00423 -3.12566 -3.14143 0.00014 0.00002 3.14159 3.14140 -0.00017 -0.00004 3.14158 -2.10534 0.00642 2.11806 1.03543 -3.13599 -1.02435 2.72637 -1.48721 0.58139 -0.42627 1.64333 -2.57125 0.00001 3.14158 -3.14155 0.00001 0.00002 -3.14154 3.14159 0.00003 -0.00003 3.14154 3.14159 -0.00003 0.00001 -3.14156 3.14157 0.00000 0.00009 -0.00016 0.00008 0.00005 0.00016 0.00020 0.00005 -0.00017 0.00000 0.00000 -0.00040 0.00030 0.00009 -0.00015 -0.00014 0.00016 -0.00004 0.00011 -0.00002 -0.00003 0.00011 0.00003 0.00013 -0.00003 0.00002 0.00003 0.00011 0.00002 0.00004 0.00004 0.00001 0.00005 0.00030 -0.00014 -0.00016 -0.00009 0.00004 0.00005 0.00003 0.00003 -0.00004 -0.00018 0.00020 -0.00003 0.00002 -0.00004 0.00003 -0.00004 -0.00005 0.00009 -0.00001 0.00011 -0.00010 0.00024 -0.00007 -0.00017 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00000 -0.00005 0.00006 -0.00006 0.00011 -0.00009 -0.00002 0.00005 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00007 0.00007 -0.00002 -0.00010 0.00000 0.00007 -0.00012 0.00000 0.00009 -0.00007 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00005 -0.00003 -0.00005 -0.00004 0.00005 0.00005 0.00009 -0.00013 -0.00013 -0.00009 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 -0.00009 0.00053 -0.00011 -0.00006 -0.00015 0.00014 0.00000 0.00032 -0.00011 0.00002 0.00027 -0.00005 -0.00017 0.00034 0.00010 -0.00027 0.00012 0.00006 -0.00005 -0.00003 -0.00006 0.00004 -0.00006 0.00003 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00019 0.00024 -0.00005 0.00029 -0.00018 -0.00011 -0.00010 0.00021 -0.00005 0.00001 0.00012 -0.00013 0.00012 0.00003 -0.00015 0.00020 0.00005 -0.00026 -0.00011 -0.00008 0.00014 -0.00028 0.00050 -0.00022 0.00007 -0.00003 -0.00004 0.00003 -0.00010 0.00006 0.00002 -0.00010 0.00008 0.00008 -0.00012 0.00004 0.00001 0.00014 0.00009 0.00001 -0.00033 0.00011 -0.00009 0.00021 -0.00017 0.00003 0.00008 -0.00005 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00008 -0.00003 -0.00005 -0.00025 0.00069 -0.00024 0.00069 0.00008 0.00009 0.00007 0.00008 0.00004 -0.00102 0.00102 -0.00021 -0.00112 -0.00015 0.00150 -0.00203 0.00016 0.00136 -0.00151 0.00201 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00011 -0.00003 -0.00016 -0.00098 -0.00112 -0.00125 0.00247 0.00259 0.00255 -0.00085 -0.00074 -0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00037 -0.00195 0.00040 0.00016 0.00048 -0.00045 0.00002 -0.00075 0.00035 -0.00007 -0.00112 0.00036 0.00066 -0.00112 -0.00053 0.00083 -0.00043 -0.00018 -0.00007 0.00004 0.00016 -0.00010 0.00015 -0.00010 -0.00007 -0.00007 0.00001 -0.00008 0.00003 0.00002 -0.00005 0.00006 0.00071 -0.00066 -0.00005 -0.00069 0.00054 0.00015 0.00029 -0.00041 -0.00010 -0.00008 -0.00032 0.00041 -0.00003 -0.00019 0.00022 -0.00035 -0.00046 0.00081 0.00035 0.00039 -0.00077 0.00091 -0.00116 0.00025 -0.00023 0.00013 0.00010 -0.00009 0.00041 -0.00033 -0.00004 0.00029 -0.00025 -0.00026 0.00038 -0.00012 0.00000 -0.00038 -0.00041 0.00001 0.00077 -0.00003 -0.00007 0.00015 0.00001 -0.00023 -0.00014 0.00029 0.00022 -0.00015 -0.00007 0.00005 0.00010 0.00007 0.00012 0.00031 -0.00024 0.00028 -0.00026 -0.00031 0.00119 -0.00045 0.00105 -0.00061 -0.00007 -0.00046 0.00008 0.00097 -0.00071 0.00102 -0.00077 -0.00168 -0.00011 0.00078 -0.00164 -0.00044 0.00131 -0.00053 0.00188 0.00006 0.00005 0.00002 0.00001 -0.00006 -0.00006 -0.00001 -0.00002 0.00198 0.00219 0.00268 0.00039 0.00061 0.00109 -0.00295 -0.00318 -0.00273 -0.00522 -0.00545 -0.00500 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00028 -0.00142 0.00029 0.00010 0.00033 -0.00031 0.00003 -0.00043 0.00024 -0.00005 -0.00085 0.00030 0.00049 -0.00079 -0.00043 0.00057 -0.00031 -0.00012 -0.00012 0.00001 0.00011 -0.00006 0.00010 -0.00007 -0.00006 -0.00004 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00004 0.00052 -0.00042 -0.00010 -0.00040 0.00036 0.00004 0.00019 -0.00020 -0.00015 -0.00007 -0.00020 0.00027 0.00009 -0.00016 0.00007 -0.00015 -0.00041 0.00055 0.00024 0.00031 -0.00063 0.00064 -0.00066 0.00003 -0.00016 0.00010 0.00006 -0.00005 0.00032 -0.00027 -0.00002 0.00019 -0.00016 -0.00019 0.00027 -0.00008 0.00001 -0.00024 -0.00032 0.00002 0.00044 0.00007 -0.00017 0.00036 -0.00016 -0.00019 -0.00006 0.00023 0.00015 -0.00011 -0.00003 0.00005 0.00009 0.00004 0.00008 0.00024 -0.00031 0.00025 -0.00031 -0.00056 0.00188 -0.00069 0.00174 -0.00054 0.00001 -0.00039 0.00016 0.00100 -0.00173 0.00203 -0.00097 -0.00280 -0.00026 0.00228 -0.00367 -0.00028 0.00267 -0.00204 0.00389 0.00005 0.00004 0.00002 0.00001 -0.00005 -0.00006 -0.00002 -0.00002 0.00209 0.00216 0.00252 -0.00059 -0.00051 -0.00016 -0.00048 -0.00059 -0.00018 -0.00607 -0.00619 -0.00577 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.53111 3.46867 3.53129 2.36515 2.69733 2.64695 1.93234 2.62001 2.71445 1.93697 2.58707 2.55860 2.60420 2.57981 2.57643 2.59655 2.68604 2.68326 2.90367 2.83723 2.66233 2.07550 2.66778 2.06152 2.67282 2.06994 2.67043 2.07030 2.07910 2.09142 2.08105 2.06895 2.22275 1.99561 2.06483 2.25654 1.93981 2.08683 1.98795 2.01879 2.00802 2.03892 2.15350 2.09077 2.12193 1.97897 2.18228 2.21007 2.05603 2.01709 2.15925 2.06419 2.05962 2.19089 2.17069 1.92160 2.09957 2.09479 2.08883 2.07921 2.08976 2.11422 2.09855 2.08582 2.09882 2.11783 2.07321 2.09215 1.90252 1.89702 1.89453 1.90241 1.97117 1.89497 1.92311 1.91519 1.93103 1.88181 1.93394 1.87751 2.08046 2.10007 2.10266 -3.14144 0.00034 0.00024 -3.14116 0.00076 -3.14123 -3.14093 0.00027 -0.00055 -3.13953 3.14019 0.00121 -0.00102 3.14096 3.14148 0.00028 -3.14129 -0.00263 0.00369 3.14136 3.14048 0.00161 -0.00135 3.12257 -0.00352 -3.14127 0.00220 -3.12177 -3.14138 0.00019 0.00003 -3.14159 3.14135 -0.00023 -0.00005 3.14156 -2.10326 0.00858 2.12058 1.03485 -3.13650 -1.02450 2.72590 -1.48780 0.58121 -0.43234 1.63714 -2.57702 0.00000 3.14157 -3.14156 0.00001 0.00003 -3.14153 -3.14158 0.00004 -0.00003 3.14154 3.14159 -0.00003 0.00001 -3.14156 3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000086 0.008307 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.565213e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 13 15 15 16 16 17 17 18 18 20 20 20 21 19 19 19 14 10 14 22 11 14 23 11 12 11 13 12 13 15 16 19 20 17 24 18 25 21 26 21 27 28 29 30 31 1.8684 1.8363 1.8685 1.2515 1.4272 1.4009 1.0225 1.3867 1.4363 1.025 1.3695 1.3538 1.3778 1.3656 1.3636 1.3737 1.4216 1.42 1.5366 1.5014 1.4088 1.0983 1.4117 1.0909 1.4144 1.0954 1.4131 1.0956 1.1002 1.1067 1.1013 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 10 10 14 11 11 14 11 11 12 5 5 15 6 6 7 7 7 9 8 8 9 4 4 5 10 10 17 10 10 18 15 15 21 16 16 21 1 1 1 2 2 3 13 13 13 28 28 29 17 17 18 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 14 22 22 14 23 23 12 13 13 15 16 16 7 8 8 9 19 19 9 20 20 5 6 6 17 24 24 18 25 25 21 26 26 21 27 27 2 3 12 3 12 12 28 29 30 29 30 30 18 31 31 127.3244 114.3639 118.3117 129.3136 111.1224 119.564 113.8902 115.6795 115.0597 116.8258 123.3977 119.7765 121.5726 113.3956 125.0318 126.6363 117.8248 115.5388 123.7021 118.2514 118.0432 125.4925 124.4093 110.0982 120.3054 120.0165 119.6781 119.1328 119.7159 121.1513 120.2392 119.4981 120.2627 121.3533 118.771 119.8757 109.0059 108.705 108.567 108.999 112.9145 108.5695 110.196 109.7118 110.6486 107.831 110.81 107.5598 119.1928 120.3317 120.4754 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 22 22 10 10 22 22 14 14 23 23 11 11 23 23 12 12 11 11 13 13 11 11 13 13 12 12 5 5 16 16 5 5 15 15 7 7 7 9 9 9 8 8 8 9 9 9 10 10 24 24 10 10 25 25 15 15 26 26 16 16 27 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 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 11 11 12 12 11 11 13 13 12 12 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 15 16 15 16 4 6 4 6 7 8 7 8 4 5 4 5 6 8 9 19 6 7 9 20 7 19 8 20 17 24 17 24 18 25 18 25 1 2 3 1 2 3 28 29 30 28 29 30 21 26 21 26 21 27 21 27 18 31 18 31 17 31 17 -179.9943 0.0144 0.0113 -179.9799 0.0294 -179.9614 -179.9764 0.0328 0.0005 -179.9895 179.9596 -0.0304 -0.028 179.9629 180.0158 0.0067 -180.0401 -0.0513 0.095 180.0422 180.0966 0.107 -0.208 179.1204 -0.186 -180.1343 0.2426 -179.0872 -179.9906 0.0081 0.001 -180.0004 179.989 -0.0097 -0.002 179.9994 -120.6273 0.3679 121.3562 59.3258 -179.679 -58.6907 156.2098 -85.211 33.3113 -24.4232 94.156 -147.3217 0.0008 179.9993 -179.9978 0.0006 0.0012 -179.9969 -180.0001 0.0017 -0.0016 179.9969 180.0 -0.0015 0.0006 -179.9979 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.52029999999985 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882082 0.000000 2.926632 2.885753 0.000000 5.852830 3.938064 5.856282 0.000000 7.736158 6.199122 7.735179 2.342868 0.000000 5.928513 4.972097 5.925220 2.338688 2.309740 0.000000 3.719044 2.910876 3.717681 2.741449 4.250793 2.337802 0.000000 5.105405 5.217972 5.097970 4.296882 4.612050 2.337283 2.399504 0.000000 3.125648 4.036561 3.116383 5.132087 6.330620 4.084227 2.399558 2.399503 0.000000 8.721577 6.908360 8.722234 2.986514 1.395271 3.668853 5.388035 5.992730 7.597573 0.000000 4.751166 4.245303 4.747009 2.986849 3.687009 1.415001 1.337539 1.337441 2.669227 5.001768 0.000000 2.724055 2.799085 2.719956 4.029928 5.576432 3.529998 1.342782 2.681131 1.342898 6.730706 2.234036 0.000000 4.343098 5.037448 4.333571 5.145842 5.838748 3.529641 2.681070 1.342770 1.342762 7.192974 2.233937 2.244320 0.000000 6.354389 4.833231 6.354353 1.226889 1.416149 1.404128 2.872337 3.682011 5.070920 2.533486 2.533717 4.211372 4.764353 0.000000 10.033313 8.297567 10.032819 4.366414 2.416276 4.693458 6.641036 6.926814 8.744940 1.394918 6.092126 7.976200 8.200367 3.770453 0.000000 8.574508 6.460409 8.577769 2.835823 2.416576 4.342259 5.545981 6.657547 7.902874 1.394958 5.493823 6.857726 7.727599 2.978568 2.416037 0.000000 11.078062 9.164323 11.078709 5.322999 3.690905 5.999213 7.803968 8.273899 9.997782 2.416113 7.373852 9.146695 9.525149 4.946413 1.394922 2.789812 0.000000 9.776432 7.541376 9.780503 4.160587 3.691031 5.728580 6.896099 8.049771 9.270201 2.416052 6.887760 8.189652 9.121267 4.372889 2.789709 1.394880 2.415946 0.000000 1.810524 1.808519 1.809890 4.606818 6.540536 4.750943 2.413230 4.172038 2.413532 7.532690 3.604335 1.490908 3.613289 5.126191 8.861919 7.399345 9.916337 8.634260 0.000000 5.280318 6.402566 5.268400 6.575679 7.015208 4.749977 4.171620 2.412778 2.413146 8.401057 3.603809 3.613004 1.490551 6.078474 9.291148 9.057040 10.654730 10.451166 4.826654 0.000000 10.962596 8.831529 10.965278 5.239885 4.185072 6.433016 7.913757 8.767277 10.231607 2.789801 7.715977 9.240479 9.934930 5.188382 2.415913 2.416031 1.394750 1.394894 9.815370 11.179101 0.000000 8.168800 6.889549 8.165771 3.201382 1.017051 2.374893 4.620813 4.440593 6.443676 2.049759 3.780802 5.881882 5.750547 2.073390 2.546426 3.305015 3.935505 4.463889 7.006286 6.767358 4.712578 0.000000 6.725961 5.964365 6.721027 3.207658 2.395359 1.016210 3.226337 2.443273 4.599830 3.781334 2.056439 4.288565 3.773459 2.078710 4.545072 4.726176 5.920657 6.060730 5.614149 4.752219 6.564335 2.015550 0.000000 10.351700 8.829386 10.349476 4.907685 2.663139 4.709628 6.868197 6.770978 8.790114 2.163389 6.122782 8.168851 8.092558 4.078258 1.087083 3.406503 2.146437 3.876715 9.195691 9.049076 3.395606 2.351956 4.328822 0.000000 7.705977 5.469680 7.710778 2.161944 2.723591 4.134213 4.893046 6.339683 7.289667 2.195776 5.079528 6.149827 7.281402 2.733014 3.423185 1.080625 3.868029 2.100289 6.536014 8.683320 3.362757 3.726399 4.731529 4.340854 0.000000 12.086687 10.229466 12.086621 6.359570 4.567586 6.846308 8.766273 9.058923 10.897961 3.400363 8.246347 10.106148 10.344707 5.894778 2.154229 3.875887 1.086075 3.400116 10.932122 11.401548 2.153926 4.634195 6.649500 2.468463 4.953897 0.000000 9.891300 7.512825 9.897063 4.566142 4.568628 6.421953 7.289112 8.693558 9.688047 3.400898 7.462647 8.523423 9.676955 5.025320 3.875875 2.155035 3.399674 1.086167 8.788434 11.062610 2.153336 5.420067 6.871281 4.962870 2.404728 4.296298 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1.086033 5.781657 7.649062 4.290230 4.247650 2.480665 2.479636 13.093014 12.578301 12.212099 0.000000 0.4558335 0.1055278 0.0903261 -14.05630 -14.04240 -14.03940 -14.03647 -10.07461 -10.05559 -10.04940 -10.02448 -10.01333 -9.95985 -9.91265 -9.90978 -9.90686 -9.90319 -9.90050 -9.89606 -9.19990 -9.19976 -9.19234 -7.02651 -7.02638 -7.01937 -7.01152 -7.01138 -7.01100 -7.01087 -7.00372 -7.00320 -1.01363 -0.99696 -0.91700 -0.89677 -0.88985 -0.86561 -0.85002 -0.78404 -0.76950 -0.76200 -0.71561 -0.70157 -0.68758 -0.67738 -0.64180 -0.58868 -0.58198 -0.57234 -0.55843 -0.53650 -0.51361 -0.51172 -0.49185 -0.47132 -0.45888 -0.44051 -0.43837 -0.42249 -0.42104 -0.40738 -0.39913 -0.39543 -0.39193 -0.38635 -0.36977 -0.36361 -0.35827 -0.34166 -0.34015 -0.32075 -0.31437 -0.31168 -0.30379 -0.30257 -0.29374 -0.28635 -0.27299 -0.27133 -0.25973 -0.25500 -0.25233 -0.24667 -0.23338 -0.21795 -0.20251 -0.12135 -0.09602 -0.06006 -0.04088 -0.03949 -0.03201 -0.01185 0.00820 0.01191 0.05723 0.08082 0.08620 0.09269 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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0.97483 1.01086 1.09402 0.90719 1.79606 1.80283 1.78841 0.22775 0.22707 0.22856 0.83948 0.92735 0.74025 0.78509 0.92990 0.60528 0.74387 1.22396 0.97509 1.01018 1.09937 0.89643 1.79389 1.78972 1.80345 0.22783 0.22832 0.22696 0.81309 0.75876 0.93582 0.69017 0.66909 0.92940 0.74387 1.22397 0.97483 1.01085 1.09409 0.90712 1.79598 1.80290 1.78842 0.22775 0.22706 0.22856 0.83853 0.92831 0.74043 0.78366 0.93071 0.60546 1.13248 0.85918 0.97717 0.84042 1.31747 1.04576 1.03786 0.40085 0.19669 0.37229 1.15908 0.83116 0.81947 0.74429 0.96958 0.97734 1.19167 0.14871 0.16981 0.49822 1.15912 0.83115 0.82614 0.72628 0.96379 0.99266 1.17761 0.15441 0.13290 0.47990 1.15974 0.83016 0.89980 0.72094 1.02255 1.06775 0.86031 0.01582 0.09364 0.26539 1.15969 0.83028 0.89096 0.71741 0.96867 1.11342 0.88277 -0.05911 0.22992 0.28802 1.15974 0.83021 0.89664 0.72094 1.15043 0.93555 0.86539 0.26381 -0.14719 0.27006 1.17433 0.81406 0.76984 0.24786 0.84311 0.94641 0.81833 -0.11163 -0.18153 0.19204 1.17432 0.81420 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0.50894 0.24614 0.52026 0.24582 -2.4851 -6.0478 0.0464 6.5386 -136.1420 -131.5419 -143.9674 -5.5833 0.1446 -0.1232 1.0751 5.6752 -6.7503 -5.5833 0.1446 -0.1232 -352.5590 -152.2758 0.6779 -105.6318 -94.2394 0.1329 -49.7408 -45.2758 -0.0163 -0.8167 -11566.2998 -2598.7120 -457.4992 -667.1610 -5.5029 -552.5393 2.0719 3.4478 -2.9081 -2240.0764 -2172.1619 -527.0220 -3.9376 2.3033 -151.5667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.52029999999985 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016247 0.000000 3.036721 3.016192 0.000000 6.169914 4.207510 6.181671 0.000000 7.953338 6.433448 7.963294 2.358944 0.000000 6.042225 5.083976 6.048524 2.379265 2.325554 0.000000 3.790506 2.925545 3.796716 2.898973 4.367169 2.405591 0.000000 5.142547 5.266949 5.141916 4.360167 4.585489 2.310537 2.437234 0.000000 3.134133 4.074226 3.127631 5.301861 6.396046 4.110714 2.428049 2.415336 0.000000 9.004198 7.198915 9.016225 2.995096 1.427191 3.712868 5.533779 5.999914 7.706455 0.000000 4.837634 4.290246 4.841577 3.022356 3.677423 1.386674 1.369469 1.377826 2.726703 5.020233 0.000000 2.771392 2.816107 2.771511 4.218634 5.688062 3.583593 1.353794 2.710866 1.363618 6.883626 2.282514 0.000000 4.379798 5.120585 4.373200 5.297982 5.871170 3.552233 2.757872 1.365592 1.373737 7.264837 2.322484 2.309433 0.000000 6.599241 5.060305 6.608961 1.251533 1.400871 1.436297 3.014197 3.705592 5.185916 2.534519 2.551378 4.357136 4.859578 0.000000 10.295648 8.600398 10.307148 4.392937 2.426689 4.715342 6.775737 6.887742 8.813839 1.421552 6.088996 8.107406 8.216600 3.767211 0.000000 8.994625 6.863397 9.008808 2.914037 2.506850 4.457850 5.778380 6.758054 8.127285 1.419986 5.593342 7.117660 7.912049 3.059040 2.458069 0.000000 11.424204 9.551939 11.437114 5.390867 3.729401 6.051351 7.986644 8.265914 10.118293 2.454918 7.405710 9.334618 9.581423 4.979035 1.408788 2.837677 0.000000 10.275734 8.034576 10.290984 4.276679 3.774550 5.850981 7.164449 8.157238 9.529882 2.441512 7.004623 8.494510 9.322434 4.466099 2.813209 1.411679 2.438712 0.000000 1.868435 1.836296 1.868525 4.897608 6.759438 4.880497 2.477086 4.247092 2.455067 7.802366 3.702951 1.536616 3.704462 5.367119 9.120811 7.784504 10.247499 9.086864 0.000000 5.310563 6.495555 5.288731 6.722899 7.022277 4.771727 4.259168 2.461702 2.465897 8.444476 3.704297 3.689939 1.501388 6.161377 9.260943 9.217529 10.656496 10.618340 4.920195 0.000000 11.423772 9.309639 11.438385 5.352704 4.263772 6.538958 8.164063 8.835515 10.447875 2.838443 7.810337 9.514705 10.085437 5.270177 2.447919 2.462859 1.414428 1.413124 10.241028 11.282717 0.000000 8.360597 7.114135 8.368844 3.241652 1.022535 2.421303 4.750044 4.421863 6.501727 2.070387 3.798193 5.992755 5.773046 2.089673 2.513244 3.376666 3.919573 4.511861 7.215509 6.756988 4.742205 0.000000 6.764804 6.054787 6.769749 3.274278 2.460231 1.025024 3.259274 2.323713 4.537069 3.880089 1.999489 4.280562 3.685566 2.136917 4.609187 4.884539 6.006141 6.215037 5.687855 4.651784 6.701711 2.111162 0.000000 10.513945 9.055764 10.523797 4.901307 2.634876 4.678232 6.938974 6.658607 8.770815 2.188443 6.061630 8.221119 8.019032 4.034073 1.098338 3.453954 2.173309 3.911541 9.370381 8.921898 3.440609 2.269444 4.334904 0.000000 8.126711 5.864054 8.141446 2.200317 2.757183 4.202183 5.091874 6.415261 7.501867 2.177690 5.142185 6.391401 7.453606 2.769390 3.445250 1.090947 3.928606 2.185487 6.909765 8.839064 3.454340 3.757140 4.834998 4.353628 0.000000 12.404766 10.608290 12.417262 6.424537 4.594948 6.878544 8.930303 9.014621 10.981466 3.443864 8.255727 10.267889 10.356462 5.916532 2.168931 3.933039 1.095390 3.435715 11.241962 11.346917 2.182229 4.597795 6.708824 2.491968 5.023951 0.000000 10.468052 8.066286 10.484447 4.703786 4.663962 6.567169 7.591604 8.841586 10.005010 3.429497 7.611569 8.878885 9.931667 5.140008 3.908778 2.163779 3.433514 1.095583 9.300200 11.288313 2.177061 5.484263 7.044249 5.007114 2.503484 4.345121 0.000000 4.950637 6.611825 5.175053 7.409860 7.914616 5.625588 4.752755 3.342912 2.577293 9.324841 4.447649 3.919429 2.145958 6.967259 10.198550 10.020715 11.584127 11.428617 4.896550 1.100199 12.155493 7.710242 5.603000 9.899654 9.569910 12.303435 12.046918 0.000000 5.990967 6.940757 5.413964 7.127451 7.349024 5.159529 4.740687 2.946010 3.015227 8.761971 4.164070 4.194227 2.144727 6.539442 9.535828 9.562702 10.928907 10.951518 5.378537 1.106710 11.584329 7.046681 4.986820 9.164033 9.210744 11.592827 11.636068 1.783516 0.000000 6.050819 7.224757 6.305228 6.946292 6.921137 4.806355 4.767162 2.620880 3.326345 8.343612 3.965825 4.422222 2.152460 6.231181 9.030255 9.238845 10.435542 10.614357 5.750188 1.101270 11.167284 6.524459 4.485500 8.588429 8.969974 11.051482 11.356042 1.812218 1.781298 0.000000 12.403000 10.216364 12.418295 6.366477 5.358462 7.631231 9.210630 9.929545 11.517066 3.933261 8.894194 10.557189 11.175458 6.348925 3.440892 3.453162 2.182497 2.182855 11.230401 12.377445 1.094822 5.815789 7.793577 4.345038 4.358367 2.519359 2.514124 13.247998 12.674911 12.258481 0.000000 0.4563356 0.0985237 0.0854932 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 9750 LenP2D= 29688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 233 233 233 233 233 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2190.70499481775 -2189.42527302347 1.279721794278 -2190.44884703595 -1.023574012479 -2191.00035510236 -0.551508066414 -2191.03279199649 -0.032436894131 -2191.12117029077 -0.088378294275 -2191.12548673219 -0.004316441424 -2191.12756368031 -0.002076948120 -2191.12770406673 -0.000140386421 -2191.12771849785 -0.000014431116 -2191.12772145723 -0.000002959380 -2191.12793548101 -0.000214023786 -2191.12793474554 0.000000735477 -2191.12793590380 -0.000001158269 -2191.12793601019 -0.000000106383 -2191.12793607665 -0.000000066467 -2191.12793607838 -0.000000001728 -2191.12793607868 -0.000000000300 -2191.12793607865 0.000000000035 -2191.12793607868 -0.000000000035 -2191.12793608 20 2.184937453906e+03 -9.132665918167e+03 2.775678675262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77724117e-01 -2.37937376e+00 1.82588123e-02 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 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016318056 -0.004186308 -0.023796308 -0.022441036 0.008136322 0.000306590 0.016295423 -0.003867032 0.023838934 0.005097966 0.034745873 -0.000037720 0.022212251 -0.016417933 -0.000009119 0.025423917 -0.013519416 -0.000075957 0.010444809 0.017990873 -0.000671219 -0.005879626 -0.014257323 0.000216561 0.011795254 0.009747437 0.000182948 0.012140585 0.010031240 0.000027612 -0.064789157 0.001240226 0.000884912 -0.009401620 0.012690217 0.000637882 0.026464182 -0.035310053 -0.002523118 -0.023096099 -0.015569070 -0.000001410 -0.005822656 -0.013759398 0.000010102 -0.003846505 0.027276725 -0.000032802 -0.005567162 -0.005874829 0.000009698 -0.003343903 0.001538458 -0.000002666 0.003177081 0.021281801 -0.000144971 0.004146564 -0.003824664 -0.006986266 -0.015788191 0.007581904 -0.000003053 -0.002810697 -0.005360343 0.000009178 0.004405124 -0.007477969 0.000005452 0.001962898 -0.007355084 0.000000114 0.011047176 -0.004148784 -0.000006335 -0.004645473 -0.004248815 0.000011141 0.000605683 0.006019774 -0.000006045 0.004330937 0.003214263 0.001196858 0.001782823 -0.003799536 0.006583330 -0.003911983 -0.004816451 0.000373185 -0.006306623 0.002297896 0.000002492 0.064789157 0.013074897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2191.14990932241 -2191.14995341628 -0.000044093875 -2191.14994818163 0.000005234657 -2191.14995422075 -0.000006039120 -2191.14995440448 -0.000000183737 -2191.14995442905 -0.000000024571 -2191.14995443090 -0.000000001844 -2191.14995443106 -0.000000000158 -2191.14995443113 -0.000000000075 -2191.14995443 9 2.183601561018e+03 -9.049568249816e+03 2.735011520079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -100.718621 -100.718576 -100.717715 -18.759850 -14.077037 -14.066795 -14.040008 -14.038937 -14.032896 -10.081178 -10.062963 -10.050897 -10.025367 -10.014624 -9.970060 -9.922542 -9.919366 -9.914586 -9.912727 -9.912192 -9.909512 -9.197213 -9.197167 -9.196398 -7.024020 -7.023977 -7.023463 -7.009005 -7.008963 -7.008540 -7.008489 -7.008045 -7.007392 -0.998679 -0.979623 -0.910528 -0.888239 -0.873881 -0.848228 -0.831273 -0.781533 -0.759058 -0.758545 -0.709237 -0.697608 -0.687431 -0.666770 -0.640055 -0.589896 -0.578025 -0.570565 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0.501705 0.525134 0.529484 0.537793 0.555739 0.570864 0.576718 0.584794 0.587457 0.598815 0.610907 0.614317 0.631328 0.636322 0.643378 0.648282 0.652671 0.656438 0.688242 0.690646 0.699436 0.705500 0.731865 0.735448 0.740933 0.762384 0.770392 0.780064 0.789308 0.794161 0.807342 0.825402 0.850335 0.860788 0.888821 0.899495 0.908291 0.915048 0.947096 0.950086 0.963220 0.971157 0.988908 1.009018 1.027422 1.048142 1.057433 1.062172 1.095436 1.115022 1.131951 1.156810 1.184660 1.198293 1.255860 1.274213 1.285036 1.351747 1.358248 1.405053 1.439086 1.461944 1.480982 1.694762 5.855754 5.857479 5.880884 5.890970 5.891024 5.902361 5.904416 5.904940 5.915857 8.622681 8.689789 8.747677 22.282665 22.366062 22.396678 22.414211 22.419448 22.520569 22.534863 22.547305 22.610683 22.621794 22.664283 22.760169 31.422048 31.454067 31.483657 31.514052 31.526091 41.528910 217.502757 217.567076 217.633964 137.016935 137.016935 137.016856 29.116782 22.044176 22.044846 22.044102 22.044792 22.044485 15.960946 15.959751 15.956699 15.955210 15.956570 15.957345 15.954851 15.956152 15.955755 15.954650 15.956148 15.954558 21.398406 21.398416 21.398356 20.478309 20.478312 20.477803 20.498015 20.498015 20.498652 20.498660 20.498099 20.499038 2.170487 2.008465 2.139718 2.030385 2.056705 2.213838 2.239645 1.569334 3.124830 3.152000 1.682376 1.699976 1.608600 2.014880 1.780952 1.701616 1.750565 1.604074 1.929720 1.673292 1.699730 1.780437 1.388828 1.288978 1.545805 1.593890 1.695338 1.401265 2.036992 1.499780 1.332276 1.596359 1.524202 1.203212 2.065193 1.131525 1.291479 2.025185 1.428415 1.437190 1.384674 1.511454 2.330251 2.278695 2.364724 1.536876 2.389581 2.487053 2.593520 2.050919 2.296344 1.979185 1.142592 2.327073 1.521676 2.053372 1.920319 3.030582 1.826611 1.393910 2.708757 2.283106 2.285111 1.308056 2.356690 1.557678 1.832596 1.203327 1.744207 2.132074 1.380257 1.743790 1.581985 1.398116 1.632250 1.389602 1.502153 1.358531 1.446174 1.520097 1.862383 2.019567 1.248775 1.478955 1.104659 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16.514036 16.546864 34.776386 34.775844 34.808127 57.409235 57.399167 57.398891 57.406822 57.405423 57.380917 57.408207 57.406158 57.387534 57.391864 57.396074 57.381327 80.072894 80.075086 80.073162 80.069632 80.069713 105.846441 561.710939 561.780752 561.853488 2.183601561018D+03 PT1835.400S Fri May 5 14:40:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.147238 0.184605 0.147512 -0.180175 -0.509319 -0.443942 0.063882 -0.022024 0.054413 0.487182 0.011694 0.321673 0.040741 0.275877 -0.455008 -0.327946 -0.202984 -0.242346 -0.942042 -0.751270 -0.253294 0.286240 0.319144 0.224649 0.309149 0.232749 0.235274 0.257093 0.252387 0.244921 0.233927 0.00000 -14.06680 -14.04001 -14.03894 -14.03290 -10.08118 -10.06296 -10.05090 -10.02537 -10.01462 -9.97006 -9.92254 -9.91937 -9.91459 -9.91273 -9.91219 -9.90951 -9.19721 -9.19717 -9.19640 -7.02402 -7.02398 -7.02346 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74388 1.22396 0.97495 1.01108 1.09569 0.91219 1.79556 1.80341 1.78745 0.22799 0.22719 0.22887 0.83063 0.93272 0.72498 0.79980 0.95214 0.62577 0.74388 1.22395 0.97517 1.01030 1.10189 0.90154 1.79363 1.78968 1.80309 0.22789 0.22838 0.22700 0.80895 0.75704 0.93102 0.71576 0.67727 0.92747 0.74388 1.22396 0.97495 1.01107 1.09571 0.91216 1.79527 1.80345 1.78769 0.22802 0.22719 0.22884 0.82689 0.93327 0.72819 0.79459 0.95267 0.63067 1.13253 0.85914 0.97908 0.85317 1.31140 1.02546 1.04243 0.41205 0.20405 0.37994 1.15911 0.83116 0.81982 0.75043 0.96441 0.97597 1.18631 0.14716 0.17077 0.49387 1.15913 0.83114 0.82661 0.73071 0.96230 0.99128 1.17283 0.14548 0.14536 0.47400 1.15977 0.83020 0.89618 0.73756 0.99673 1.07033 0.86168 -0.00550 0.13498 0.27381 1.15975 0.83030 0.88781 0.74292 0.96888 1.08755 0.87807 -0.00343 0.23741 0.30488 1.15979 0.83021 0.89472 0.74202 1.14704 0.91716 0.85982 0.28469 -0.13394 0.28132 1.17441 0.81412 0.76742 0.29825 0.81635 0.93957 0.81057 -0.10959 -0.20164 0.20107 1.17439 0.81426 0.78444 0.23236 0.86548 0.89105 0.78518 0.00967 0.22006 0.17764 1.17443 0.81413 0.78191 0.26455 0.88101 0.89191 0.76465 0.10162 -0.18571 0.21882 1.17454 0.81410 0.79145 0.32027 0.87766 0.91523 0.71524 0.10202 0.01548 0.19306 1.17446 0.81439 0.79080 0.12377 0.83996 0.86102 0.79516 0.14648 0.03539 0.14814 1.17434 0.81412 0.74711 0.54706 0.91309 0.91743 0.79770 0.09292 0.17128 0.26903 1.17435 0.81410 0.75239 0.55127 0.95497 0.90596 0.76523 0.07641 0.09815 0.23514 1.17442 0.81416 0.75727 0.51376 0.92365 0.92649 0.75267 0.06346 0.02999 0.24046 1.17442 0.81411 0.75641 0.53589 0.91306 0.94356 0.74447 -0.04570 0.13359 0.24487 1.17481 0.81362 0.69648 1.17056 0.78542 0.85557 0.75150 0.18564 0.17269 0.16794 1.17416 0.81430 0.72725 0.71198 0.92543 0.88866 0.93406 0.19180 0.16464 0.21196 1.17440 0.81419 0.75435 0.52892 0.93629 0.90817 0.76318 0.13127 -0.00564 0.24804 0.49906 0.20534 0.48887 0.18296 0.51575 0.26837 0.50597 0.18909 0.51575 0.25552 0.51529 0.25442 0.50504 0.23763 0.50220 0.24884 0.50555 0.25025 0.51535 0.25267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.101747 0.156062 0.101549 -0.199238 -0.499012 -0.438821 0.044283 -0.094123 0.017157 0.489476 0.045468 0.292676 0.080965 0.270440 -0.444084 -0.327971 -0.196334 -0.214689 -0.774233 -0.744243 -0.253166 0.295597 0.328175 0.215883 0.304943 0.228734 0.230289 0.257328 0.248961 0.244196 0.231986 0.00000 -1.39732638e+00 -2.45250571e+00 2.46692568e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5516 -6.2336 0.0627 7.1747 -135.8223 -131.4885 -144.8757 -6.4940 0.3396 -0.1956 1.5732 5.9070 -7.4802 -6.4940 0.3396 -0.1956 -421.5850 -161.3115 1.5442 -113.8754 -99.9540 1.1806 -59.0827 -46.8943 0.7748 -1.6659 -12336.4748 -2575.1510 -482.1603 -773.7058 1.2542 -636.2521 -0.1754 6.5938 -4.6527 -2375.5448 -2331.6901 -534.8372 -5.4910 5.6171 -174.7819 0 -2191.1499544 9.87E-9 1.534E-4 1.1696494,4.3916989,-5.5613483,-4.8281197,0.2524953,-0.1453882 C01 [X(C12H10Cl3N5O1)] -1.3973264 -2.4525057 0.0246693 @ 0.000042574 -0.000014056 -0.000082360 0.000087424 -0.000129967 0.000000622 0.000053142 0.000017163 0.000059906 0.000136083 0.000038623 0.000014464 -0.000040687 -0.000072214 0.000003051 0.000124309 -0.000103612 -0.000071778 -0.000446573 -0.000390034 -0.000192818 0.000182740 -0.000009971 0.000092873 0.000002441 0.000212536 0.000155932 -0.000121212 -0.000049826 0.000005277 -0.000077763 0.000497569 0.000273583 0.000450484 -0.000066676 0.000262379 -0.000300636 -0.000272077 -0.000740148 0.000107083 0.000110930 -0.000050415 0.000160297 -0.000006333 0.000001009 0.000071161 -0.000009129 -0.000000972 -0.000051620 0.000034656 -0.000000883 0.000003742 0.000119460 -0.000000088 -0.000216473 0.000122887 -0.000021658 -0.000001283 0.000024702 0.000289849 -0.000071393 -0.000041292 0.000000702 0.000005511 -0.000052276 -0.000002538 0.000003368 -0.000002854 0.000016224 0.000001057 -0.000030359 0.000000291 -0.000053234 0.000025475 0.000002107 -0.000024832 -0.000014822 -0.000000070 -0.000013975 0.000013803 0.000000979 0.000020690 0.000040812 -0.000034005 0.000080148 -0.000019376 0.000027389 -0.000060579 0.000023389 -0.000009886 -0.000051990 0.000002873 0.000000980 336.52029999999985 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000035484 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H10Cl3N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.52029999999985 0 1 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6625.inp" -scrdir="/scratch/" chk=000035484-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 000035484 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 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000745 0.000165 0.141099 0.030975 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.538872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.8051866007 254 580 254 88 88 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.52029999999985 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016247 0.000000 3.036721 3.016192 0.000000 6.169914 4.207510 6.181671 0.000000 7.953337 6.433447 7.963294 2.358945 0.000000 6.042225 5.083976 6.048524 2.379265 2.325554 0.000000 3.790505 2.925545 3.796716 2.898973 4.367169 2.405591 0.000000 5.142546 5.266949 5.141916 4.360168 4.585489 2.310537 2.437234 0.000000 3.134133 4.074226 3.127631 5.301861 6.396045 4.110714 2.428049 2.415336 0.000000 9.004197 7.198915 9.016225 2.995096 1.427191 3.712867 5.533779 5.999914 7.706454 0.000000 4.837633 4.290246 4.841577 3.022356 3.677422 1.386674 1.369468 1.377826 2.726703 5.020233 0.000000 2.771391 2.816107 2.771510 4.218634 5.688062 3.583593 1.353794 2.710866 1.363618 6.883625 2.282515 0.000000 4.379797 5.120585 4.373199 5.297982 5.871169 3.552233 2.757872 1.365592 1.373737 7.264837 2.322484 2.309434 0.000000 6.599240 5.060305 6.608961 1.251533 1.400871 1.436297 3.014197 3.705591 5.185916 2.534519 2.551377 4.357136 4.859578 0.000000 10.295648 8.600398 10.307149 4.392937 2.426689 4.715343 6.775737 6.887742 8.813839 1.421553 6.088996 8.107407 8.216601 3.767211 0.000000 8.994625 6.863397 9.008808 2.914037 2.506850 4.457850 5.778381 6.758054 8.127286 1.419986 5.593343 7.117661 7.912049 3.059041 2.458069 0.000000 11.424204 9.551939 11.437115 5.390867 3.729402 6.051351 7.986644 8.265914 10.118293 2.454918 7.405710 9.334618 9.581423 4.979036 1.408788 2.837677 0.000000 10.275734 8.034575 10.290984 4.276678 3.774550 5.850980 7.164449 8.157238 9.529882 2.441512 7.004623 8.494510 9.322434 4.466099 2.813209 1.411678 2.438712 0.000000 1.868435 1.836296 1.868525 4.897608 6.759438 4.880497 2.477086 4.247092 2.455068 7.802366 3.702951 1.536616 3.704463 5.367119 9.120811 7.784504 10.247498 9.086864 0.000000 5.310563 6.495555 5.288731 6.722900 7.022277 4.771727 4.259168 2.461703 2.465897 8.444476 3.704297 3.689940 1.501389 6.161377 9.260944 9.217530 10.656497 10.618340 4.920195 0.000000 11.423772 9.309639 11.438386 5.352705 4.263773 6.538958 8.164063 8.835516 10.447876 2.838444 7.810338 9.514706 10.085437 5.270178 2.447919 2.462859 1.414428 1.413124 10.241028 11.282718 0.000000 8.360597 7.114135 8.368845 3.241653 1.022535 2.421304 4.750044 4.421863 6.501727 2.070387 3.798194 5.992756 5.773047 2.089674 2.513244 3.376666 3.919573 4.511861 7.215509 6.756988 4.742205 0.000000 6.764804 6.054787 6.769749 3.274279 2.460231 1.025024 3.259274 2.323713 4.537069 3.880089 1.999490 4.280562 3.685566 2.136917 4.609187 4.884539 6.006141 6.215037 5.687856 4.651784 6.701711 2.111163 0.000000 10.513945 9.055764 10.523797 4.901307 2.634877 4.678233 6.938974 6.658608 8.770815 2.188443 6.061630 8.221120 8.019032 4.034073 1.098338 3.453953 2.173309 3.911541 9.370381 8.921899 3.440609 2.269444 4.334904 0.000000 8.126710 5.864054 8.141446 2.200316 2.757183 4.202182 5.091874 6.415261 7.501867 2.177689 5.142185 6.391401 7.453606 2.769390 3.445250 1.090947 3.928606 2.185487 6.909765 8.839064 3.454340 3.757140 4.834998 4.353627 0.000000 12.404765 10.608290 12.417262 6.424537 4.594949 6.878544 8.930303 9.014621 10.981466 3.443864 8.255727 10.267889 10.356462 5.916532 2.168930 3.933039 1.095390 3.435715 11.241962 11.346917 2.182229 4.597794 6.708824 2.491967 5.023951 0.000000 10.468052 8.066286 10.484448 4.703786 4.663963 6.567169 7.591605 8.841587 10.005010 3.429497 7.611570 8.878886 9.931667 5.140008 3.908778 2.163779 3.433514 1.095583 9.300201 11.288313 2.177061 5.484263 7.044250 5.007114 2.503484 4.345120 0.000000 4.950636 6.611825 5.175052 7.409860 7.914615 5.625588 4.752755 3.342912 2.577293 9.324841 4.447649 3.919429 2.145958 6.967258 10.198550 10.020715 11.584127 11.428617 4.896550 1.100199 12.155493 7.710242 5.603000 9.899654 9.569909 12.303435 12.046918 0.000000 5.990967 6.940757 5.413964 7.127451 7.349023 5.159529 4.740687 2.946010 3.015227 8.761971 4.164070 4.194227 2.144728 6.539441 9.535829 9.562702 10.928907 10.951518 5.378537 1.106710 11.584329 7.046681 4.986820 9.164033 9.210743 11.592827 11.636068 1.783517 0.000000 6.050819 7.224757 6.305228 6.946292 6.921137 4.806356 4.767162 2.620880 3.326345 8.343612 3.965826 4.422222 2.152460 6.231181 9.030256 9.238845 10.435543 10.614357 5.750188 1.101270 11.167285 6.524459 4.485501 8.588430 8.969974 11.051483 11.356042 1.812218 1.781298 0.000000 12.403000 10.216364 12.418296 6.366478 5.358463 7.631231 9.210630 9.929545 11.517066 3.933261 8.894194 10.557189 11.175458 6.348925 3.440891 3.453162 2.182497 2.182856 11.230401 12.377445 1.094822 5.815789 7.793577 4.345038 4.358368 2.519359 2.514123 13.247998 12.674911 12.258481 0.000000 C12H10Cl3N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.52029999999985 AuxInfo=1/0/N:20,21,17,18,15,16,13,10,12,11,14,19,1,2,3,9,8,5,7,6,4/E:(3,4)(5,6)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2,19.2,21.1/rA:31ClClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;;;;;;s5;s6s7s8;s7s9;s8s9;s4s5s6;s10;s10;s15;s16;s1s2s3s12;s13;s17s18;s5;s6;s15;s16;s17;s18;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4563356 0.0985237 0.0854932 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= 12561 NPrTT= 62596 LenC2= 9750 LenP2D= 29688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 233 233 233 233 233 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2190.73529290892 -2189.32322491963 1.412067989286 -2190.39462794487 -1.071403025233 -2191.03783985457 -0.643211909703 -2191.04516956321 -0.007329708638 -2191.14319238514 -0.098022821933 -2191.14764285538 -0.004450470234 -2191.14982708980 -0.002184234422 -2191.14998142823 -0.000154338435 -2191.15000211628 -0.000020688047 -2191.15000656453 -0.000004448248 -2191.15001510340 -0.000008538873 -2191.15001507402 0.000000029378 -2191.15001533056 -0.000000256537 -2191.15001560736 -0.000000276805 -2191.15001563684 -0.000000029471 -2191.15001564249 -0.000000005658 -2191.15001564267 -0.000000000174 -2191.15001564273 -0.000000000067 -2191.15001564273 0.000000000005 -2191.15001564 20 2.183601613574e+03 -9.049568691803e+03 2.735011875986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710466. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.52D-14 1.04D-09 XBig12= 7.28D+02 1.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.52D-14 1.04D-09 XBig12= 2.39D+02 3.25D+00. 93 vectors produced by pass 2 Test12= 1.52D-14 1.04D-09 XBig12= 1.26D+00 1.71D-01. 93 vectors produced by pass 3 Test12= 1.52D-14 1.04D-09 XBig12= 2.39D-03 4.49D-03. 84 vectors produced by pass 4 Test12= 1.52D-14 1.04D-09 XBig12= 7.17D-07 9.32D-05. 27 vectors produced by pass 5 Test12= 1.52D-14 1.04D-09 XBig12= 1.02D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.04D-09 XBig12= 1.54D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.626 25.775 208.992 -0.434 -0.611 108.906 559.917 33.933 420.442 -0.620 -0.899 192.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2268.800S Fri May 5 14:50:03 2017 -100.71862 -100.71857 -100.71771 -18.75982 -14.07704 -14.06678 -14.04001 -14.03894 -14.03290 -10.08117 -10.06294 -10.05090 -10.02536 -10.01463 -9.97006 -9.92255 -9.91937 -9.91459 -9.91273 -9.91219 -9.90952 -9.19721 -9.19716 -9.19639 -7.02402 -7.02398 -7.02346 -7.00900 -7.00896 -7.00853 -7.00848 -7.00804 -7.00738 -0.99867 -0.97962 -0.91052 -0.88823 -0.87388 -0.84823 -0.83127 -0.78154 -0.75906 -0.75854 -0.70924 -0.69761 -0.68743 -0.66677 -0.64005 -0.58989 -0.57802 -0.57057 -0.55302 -0.53288 -0.51655 -0.50567 -0.48827 -0.45720 -0.45188 -0.44390 -0.43007 -0.41594 -0.41506 -0.40791 -0.39859 -0.39420 -0.38851 -0.38669 -0.37469 -0.36762 -0.35371 -0.33807 -0.33437 -0.32956 -0.31453 -0.30690 -0.29840 -0.29726 -0.28659 -0.28638 -0.27426 -0.27281 -0.25975 -0.25574 -0.24597 -0.24320 -0.23668 -0.22147 -0.20884 -0.12031 -0.09779 -0.08544 -0.05120 -0.04793 -0.03726 -0.02598 -0.00042 0.00451 0.04861 0.06968 0.07931 0.08990 0.09452 0.10242 0.12113 0.12246 0.12392 0.12957 0.13945 0.14935 0.15496 0.16031 0.16832 0.17280 0.18517 0.18944 0.21033 0.21083 0.21404 0.22479 0.24425 0.24733 0.25247 0.25799 0.26364 0.26949 0.27156 0.27984 0.28145 0.29196 0.29586 0.30236 0.31668 0.31974 0.32158 0.33584 0.34005 0.34553 0.35264 0.36067 0.36683 0.37022 0.37616 0.37842 0.38665 0.39047 0.40014 0.41281 0.42029 0.42265 0.42581 0.42671 0.43385 0.45832 0.46455 0.47247 0.48750 0.48998 0.50172 0.52514 0.52949 0.53779 0.55570 0.57087 0.57672 0.58479 0.58745 0.59882 0.61089 0.61430 0.63132 0.63632 0.64339 0.64828 0.65266 0.65645 0.68825 0.69065 0.69940 0.70551 0.73187 0.73545 0.74096 0.76236 0.77040 0.78002 0.78930 0.79418 0.80731 0.82541 0.85032 0.86079 0.88884 0.89950 0.90832 0.91509 0.94712 0.95009 0.96323 0.97115 0.98891 1.00903 1.02746 1.04816 1.05744 1.06217 1.09544 1.11504 1.13196 1.15683 1.18466 1.19830 1.25587 1.27422 1.28507 1.35176 1.35827 1.40504 1.43909 1.46195 1.48097 1.69479 5.85569 5.85745 5.88087 5.89093 5.89098 5.90237 5.90434 5.90488 5.91585 8.62268 8.68980 8.74767 22.28266 22.36607 22.39668 22.41421 22.41945 22.52057 22.53486 22.54730 22.61068 22.62179 22.66428 22.76016 31.42205 31.45407 31.48367 31.51405 31.52609 41.52894 217.50276 217.56708 217.63397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.101751 0.156055 0.101557 -0.199323 -0.499040 -0.438847 0.044329 -0.094106 0.017183 0.489380 0.045469 0.292670 0.080885 0.270734 -0.444034 -0.328216 -0.196333 -0.214673 -0.774251 -0.744218 -0.253135 0.295580 0.328177 0.215888 0.305029 0.228745 0.230287 0.257329 0.248957 0.244189 0.231982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O N N N N N C C C C C C C C C C C C 0.101751 0.156055 0.101557 -0.199323 -0.203459 -0.110670 0.044329 -0.094106 0.017183 0.489380 0.045469 0.292670 0.080885 0.270734 -0.228146 -0.023187 0.032412 0.015614 -0.774251 0.006257 -0.021153 0.00000 -1.63236195e+00 2.30284433e+00 -2.73561283e-02 3.36625509e+02 2.57749684e+01 2.08992285e+02 -4.34110343e-01 -6.10582827e-01 1.08905520e+02 -35.8100 -27.2266 -11.5162 -4.1911 -1.3170 -0.0021 -0.0012 0.0005 3.8163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.8081 -27.1869 -10.1421 30.5290 40.2391 55.8000 82.6550 89.9240 115.7059 151.3043 167.3262 191.4727 204.8903 218.5575 220.4852 238.3488 241.9472 291.2246 305.1855 320.5747 342.5207 380.4346 406.3327 463.9749 482.2079 529.4173 543.5550 560.0171 591.6360 613.9387 640.7456 659.0734 685.0801 695.9052 709.8732 728.7284 747.8272 763.7578 768.2895 784.6206 830.6574 840.8812 845.8980 903.3690 916.6741 934.0161 972.7664 977.0986 984.8408 1000.5760 1009.9052 1027.9187 1051.6406 1079.1732 1094.4113 1131.0179 1173.9611 1191.0476 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