Gaussian 09 GINC-KIMIK2026 CBGUSER 000236215 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.0538999999998 0 1 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5434.inp" -scrdir="/scratch/" chk=000236215.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 000236215 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 14 14 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 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 1.0078250 3 3 0 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 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 6 7 7 7 7 8 8 9 10 10 12 12 12 13 14 14 16 16 17 17 13 18 11 9 15 21 11 15 15 28 29 8 10 19 20 9 11 12 13 14 22 23 24 16 17 25 18 26 18 27 1.731 1.7238 1.212 1.4191 1.4255 1.018 1.4338 1.3169 1.4178 1.0235 1.0132 1.5007 1.5054 1.121 1.109 1.3637 1.4869 1.4882 1.4003 1.4097 1.0971 1.106 1.1052 1.3995 1.3932 1.0996 1.3936 1.0909 1.3995 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 11 15 15 28 8 8 8 10 10 19 7 7 9 4 4 8 7 7 13 3 3 5 9 9 9 22 22 23 1 1 10 10 10 17 4 4 5 13 13 18 14 14 18 2 2 16 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 21 21 15 28 29 29 10 19 20 19 20 20 9 11 11 8 12 12 13 14 14 5 8 8 22 23 24 23 24 24 10 16 16 17 25 25 5 6 6 18 26 26 18 27 27 16 17 17 118.5531 119.6734 121.1413 121.197 113.4222 116.4466 111.4451 111.4724 108.821 110.8074 108.5819 112.4727 104.3623 123.0453 115.75 121.2022 119.7597 115.0907 125.1496 123.3716 118.8405 117.7856 119.4753 124.4663 116.057 114.6351 110.6494 111.2931 107.3774 106.6332 105.7656 120.7171 116.8681 122.4127 121.2489 118.8123 119.9388 123.0848 115.5058 121.3253 117.8042 121.0468 121.1487 118.8814 120.5799 120.5386 118.967 119.1684 121.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 21 21 9 9 21 21 15 15 11 11 28 28 29 29 10 10 19 19 20 20 8 8 19 19 20 20 7 7 11 11 7 7 9 9 4 4 4 8 8 8 7 7 14 14 7 7 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 15 15 15 15 11 11 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 5 6 5 6 3 8 4 6 4 5 4 5 9 11 9 11 9 11 13 14 13 14 13 14 4 12 4 12 3 5 3 5 22 23 24 22 23 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 2 17 2 17 2 16 2 16 -1.4976 178.561 -172.4899 7.5688 2.3392 -174.3624 173.1938 -3.5078 -176.2795 4.1365 -3.7864 172.7284 179.4603 2.6955 -49.2021 134.033 -88.7771 90.6582 151.4978 -29.0669 37.3011 -143.2636 111.6591 -68.9073 -128.4744 50.9591 -13.4968 165.9368 -178.4251 1.5099 2.1695 -177.8954 -2.3823 177.1784 177.0643 -3.375 15.9915 -105.606 137.103 -163.9463 74.4562 -42.8347 0.3995 179.8674 -179.0396 0.4282 179.9484 -0.0923 -0.5863 179.3731 179.5143 -0.2732 0.0271 -179.7603 0.2877 -179.8478 -179.6712 0.1933 179.7821 -0.3478 -0.4307 179.4394 -179.9359 0.1943 0.1996 -179.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 8380 LenP2D= 27058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.26D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00206 0.00734 0.00940 0.01022 0.01311 0.01407 0.01485 0.01496 0.01650 0.01922 0.02011 0.02086 0.02125 0.02128 0.02131 0.02137 0.02168 0.02184 0.02807 0.03310 0.05868 0.06244 0.06940 0.07124 0.07272 0.10163 0.13493 0.15271 0.15731 0.15838 0.15981 0.16008 0.16018 0.16060 0.16152 0.16474 0.19098 0.21598 0.22392 0.23635 0.23986 0.24509 0.24797 0.24938 0.25008 0.25129 0.25389 0.26333 0.27291 0.28066 0.31687 0.32065 0.32543 0.32751 0.32865 0.33086 0.33309 0.33683 0.33829 0.34038 0.34702 0.34737 0.35425 0.38083 0.39428 0.40565 0.41642 0.42114 0.42905 0.43518 0.43864 0.44665 0.45437 0.45724 0.46195 0.46484 0.50798 0.55695 0.61615 0.90873 RFO step: Lambda=-2.89065834D-08. 1 2 0.00100365 0.00000036 0.00000031 0.00000025 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 A49 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 3.47902 3.44609 2.40715 2.66833 2.63664 1.93048 2.67403 2.50721 2.61049 1.92275 1.92010 2.88003 2.88871 2.09033 2.08279 2.60950 2.82807 2.85253 2.67270 2.69181 2.09230 2.09259 2.07591 2.66581 2.66374 2.07063 2.65664 2.06415 2.66138 2.06620 2.10672 2.06509 2.11136 2.08927 2.02568 2.16447 2.09292 1.98350 1.84991 1.93967 1.88227 1.92107 1.88252 2.16262 2.03481 2.08571 2.06934 1.99488 2.21882 2.17094 2.08375 2.02839 2.10786 2.11275 2.06256 1.93975 1.93403 1.94852 1.88248 1.88620 1.86993 2.10514 2.02212 2.15586 2.13287 2.05421 2.09592 2.15126 2.04950 2.08242 2.05304 2.11268 2.11745 2.07114 2.10683 2.10520 2.07085 2.08741 2.12490 0.01713 -3.14140 -3.12968 -0.00503 -0.02496 3.11782 3.12199 -0.01841 -3.08594 0.05043 -0.01096 3.12942 3.13476 -0.00569 -0.02246 3.12028 -1.52536 1.60706 2.69376 -0.45701 0.65301 -2.49776 2.08327 -1.07507 -2.15458 0.97027 -0.10506 3.01980 -3.12793 0.03303 0.02309 -3.09913 -0.05342 3.09342 3.07942 -0.05693 0.89128 -1.20162 2.99869 -2.26898 1.92131 -0.16156 0.01526 -3.13941 -3.11007 0.01844 3.14064 -0.02131 -0.01636 3.10488 3.12245 -0.01308 -0.00663 3.14102 0.00283 3.13676 -3.11793 0.01600 3.14103 -0.00827 -0.00664 3.12725 -3.13930 0.01007 0.00995 -3.12387 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00011 -0.00005 0.00000 -0.00008 0.00004 0.00003 0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00005 0.00010 -0.00005 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00025 -0.00002 -0.00012 -0.00002 -0.00010 0.00000 0.00006 -0.00002 -0.00004 -0.00001 -0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00012 -0.00011 -0.00002 -0.00009 0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00047 -0.00005 -0.00056 -0.00016 -0.00016 -0.00007 -0.00007 0.00016 0.00017 0.00005 0.00004 0.00002 0.00003 -0.00055 -0.00054 0.00008 0.00017 -0.00002 0.00006 0.00005 0.00013 0.00003 -0.00013 0.00014 -0.00001 0.00007 -0.00008 0.00028 0.00086 0.00019 0.00077 -0.00036 -0.00038 -0.00028 -0.00029 0.00004 0.00015 0.00021 -0.00052 -0.00041 -0.00035 0.00010 -0.00011 0.00025 0.00004 0.00003 0.00008 -0.00011 -0.00006 -0.00016 -0.00012 0.00004 0.00008 0.00010 0.00006 0.00005 0.00002 0.00007 -0.00005 0.00002 -0.00010 -0.00013 -0.00001 -0.00010 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00017 0.00008 -0.00077 -0.00052 0.00001 0.00015 0.00062 0.00077 -0.00023 -0.00022 0.00019 0.00004 -0.00010 0.00004 -0.00003 0.00011 -0.00038 0.00000 -0.00038 0.00000 -0.00035 0.00003 -0.00006 -0.00011 -0.00008 -0.00012 -0.00008 -0.00013 0.00051 0.00023 0.00013 -0.00016 -0.00029 -0.00030 0.00007 0.00007 -0.00019 -0.00018 -0.00021 0.00009 0.00010 0.00007 -0.00012 -0.00013 -0.00007 -0.00008 0.00007 0.00006 0.00003 0.00002 0.00006 0.00000 0.00007 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00009 0.00001 -0.00003 0.00007 0.00004 -0.00005 0.00009 -0.00001 0.00005 0.00004 -0.00002 0.00011 -0.00008 0.00000 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00013 -0.00007 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00023 -0.00002 -0.00010 -0.00001 -0.00007 -0.00002 0.00007 -0.00002 -0.00004 0.00000 -0.00010 0.00010 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00015 -0.00016 -0.00001 -0.00009 0.00004 0.00006 0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00014 -0.00039 -0.00082 -0.00108 -0.00016 0.00000 0.00055 0.00070 -0.00006 -0.00005 0.00024 0.00008 -0.00009 0.00006 -0.00058 -0.00043 -0.00030 0.00017 -0.00040 0.00007 -0.00031 0.00016 -0.00004 -0.00023 0.00006 -0.00014 -0.00001 -0.00021 0.00079 0.00109 0.00031 0.00061 -0.00066 -0.00067 -0.00021 -0.00023 -0.00014 -0.00003 0.00001 -0.00043 -0.00031 -0.00028 -0.00002 -0.00024 0.00018 -0.00004 0.00010 0.00014 -0.00008 -0.00004 -0.00010 -0.00012 0.00011 0.00009 0.00013 0.00005 0.00010 0.00001 -0.00002 -0.00005 -0.00001 -0.00003 -0.00009 -0.00007 -0.00001 0.00001 3.47907 3.44613 2.40713 2.66844 2.63656 1.93048 2.67395 2.50727 2.61050 1.92274 1.92010 2.88005 2.88867 2.09035 2.08280 2.60944 2.82821 2.85246 2.67271 2.69182 2.09232 2.09262 2.07589 2.66579 2.66374 2.07063 2.65663 2.06414 2.66136 2.06620 2.10674 2.06501 2.11142 2.08928 2.02570 2.16447 2.09291 1.98372 1.84989 1.93957 1.88227 1.92099 1.88250 2.16269 2.03479 2.08567 2.06934 1.99478 2.21891 2.17093 2.08376 2.02838 2.10788 2.11271 2.06258 1.93991 1.93387 1.94851 1.88238 1.88625 1.87000 2.10516 2.02207 2.15589 2.13286 2.05418 2.09597 2.15125 2.04953 2.08240 2.05300 2.11271 2.11746 2.07114 2.10682 2.10520 2.07083 2.08740 2.12494 0.01700 3.14139 -3.13050 -0.00611 -0.02512 3.11782 3.12254 -0.01771 -3.08600 0.05038 -0.01071 3.12951 3.13467 -0.00563 -0.02303 3.11985 -1.52565 1.60722 2.69336 -0.45694 0.65271 -2.49760 2.08323 -1.07530 -2.15452 0.97013 -0.10507 3.01959 -3.12714 0.03412 0.02341 -3.09852 -0.05408 3.09274 3.07921 -0.05716 0.89113 -1.20164 2.99870 -2.26941 1.92100 -0.16184 0.01525 -3.13965 -3.10989 0.01840 3.14074 -0.02117 -0.01643 3.10484 3.12234 -0.01320 -0.00653 3.14111 0.00296 3.13681 -3.11784 0.01602 3.14101 -0.00831 -0.00665 3.12722 -3.13939 0.01000 0.00994 -3.12386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.003134 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.664800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 10 10 12 12 12 13 14 14 16 16 17 17 13 18 11 9 15 21 11 15 15 28 29 8 10 19 20 9 11 12 13 14 22 23 24 16 17 25 18 26 18 27 1.841 1.8236 1.2738 1.412 1.3952 1.0216 1.415 1.3268 1.3814 1.0175 1.0161 1.524 1.5286 1.1062 1.1022 1.3809 1.4966 1.5095 1.4143 1.4244 1.1072 1.1074 1.0985 1.4107 1.4096 1.0957 1.4058 1.0923 1.4083 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 15 11 15 15 28 8 8 8 10 10 19 7 7 9 4 4 8 7 7 13 3 3 5 9 9 9 22 22 23 1 1 10 10 10 17 4 4 5 13 13 18 14 14 18 2 2 16 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 21 21 15 28 29 29 10 19 20 19 20 20 9 11 11 8 12 12 13 14 14 5 8 8 22 23 24 23 24 24 10 16 16 17 25 25 5 6 6 18 26 26 18 27 27 16 17 17 120.7064 118.3207 120.9722 119.7065 116.0632 124.015 119.9157 113.646 105.9922 111.1351 107.8464 110.0689 107.8604 123.9091 116.5863 119.5025 118.5645 114.2983 127.1289 124.3857 119.39 116.2179 120.7716 121.0516 118.1762 111.1397 110.8117 111.6422 107.8579 108.0715 107.1392 120.6159 115.8587 123.5215 122.2046 117.6978 120.0873 123.258 117.4279 119.314 117.6307 121.0476 121.3208 118.6674 120.7122 120.6189 118.6511 119.5995 121.7479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 15 15 21 21 9 9 21 21 15 15 11 11 28 28 29 29 10 10 19 19 20 20 8 8 19 19 20 20 7 7 11 11 7 7 9 9 4 4 4 8 8 8 7 7 14 14 7 7 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 15 15 15 15 11 11 15 15 15 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 5 6 5 6 3 8 4 6 4 5 4 5 9 11 9 11 9 11 13 14 13 14 13 14 4 12 4 12 3 5 3 5 22 23 24 22 23 24 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 2 17 2 17 2 16 2 0.9817 180.0111 -179.3176 -0.2882 -1.4302 178.638 178.8771 -1.0547 -176.8111 2.8895 -0.6278 179.3028 179.6086 -0.326 -1.2866 178.7788 -87.3964 92.0776 154.3412 -26.1848 37.4149 -143.1111 119.3625 -61.5967 -123.4484 55.5924 -6.0192 173.0216 -179.2172 1.8923 1.3232 -177.5673 -3.0607 177.2396 176.4378 -3.2619 51.0665 -68.8477 171.8123 -130.0027 110.0831 -9.2569 0.8745 -179.875 -178.1939 1.0566 179.9452 -1.2212 -0.9371 177.8965 178.9031 -0.7496 -0.3802 179.9672 0.1621 179.7232 -178.6443 0.9168 179.9679 -0.4736 -0.3804 179.178 -179.8686 0.577 0.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.0538999999998 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353202 0.000000 5.878646 7.087327 0.000000 5.469177 8.190774 4.049974 0.000000 6.488371 8.177557 2.287955 2.411639 0.000000 7.763090 9.620095 4.667117 2.404807 2.384550 0.000000 3.121173 6.029031 2.847059 3.811806 3.824865 5.689576 0.000000 4.062079 6.712923 2.391529 2.407233 2.477828 4.190715 1.500684 0.000000 4.122064 7.240654 3.602380 1.419119 2.826744 3.705933 2.518661 1.363705 0.000000 2.726476 4.524349 3.469263 4.567488 4.589264 6.384183 1.505400 2.484392 3.318888 0.000000 5.422048 7.194722 1.211966 2.839084 1.433804 3.706740 2.530168 1.486903 2.484252 3.328205 0.000000 3.333480 7.257071 4.917096 2.453500 4.308861 4.852860 3.039245 2.532012 1.488173 3.623136 3.890483 0.000000 1.731010 3.980219 4.859087 5.277311 5.766337 7.298158 2.558574 3.536113 3.981470 1.400332 4.606546 3.760227 0.000000 4.016797 3.988688 3.166952 5.114400 4.575983 6.503615 2.510120 3.116498 4.111574 1.409670 3.367999 4.720379 2.405934 0.000000 6.486295 8.566848 3.480061 1.425532 1.316923 1.417849 4.275751 2.778399 2.445387 5.036267 2.397122 3.770908 6.001432 5.247296 0.000000 2.672921 2.690814 5.770872 6.317303 6.730014 8.194427 3.849486 4.721929 5.136766 2.453625 5.625507 4.900639 1.399460 2.808382 6.979040 0.000000 4.515982 2.698460 4.406231 6.168601 5.715718 7.474379 3.804021 4.398879 5.227837 2.442536 4.637630 5.670647 2.785645 1.393241 6.321210 2.441310 0.000000 3.966100 1.723797 5.555817 6.683870 6.679837 8.248061 4.305365 5.042778 5.642357 2.800560 5.608344 5.725513 2.391660 2.404853 7.092070 1.393600 1.399514 0.000000 3.958687 6.457092 2.467497 4.514471 3.988721 6.112335 1.120977 2.143376 3.369760 2.144366 2.593631 4.056824 3.312833 2.732349 4.708359 4.495693 4.068598 4.767686 0.000000 2.611727 6.558086 3.817965 4.104845 4.565042 6.207773 1.108957 2.159670 2.730648 2.184551 3.398233 2.770654 2.715656 3.440658 4.817325 4.108365 4.615740 4.858676 1.761559 0.000000 5.825475 8.667663 5.059808 1.018014 3.319569 2.595665 4.628623 3.319653 2.116754 5.291032 3.850600 2.599821 5.810628 5.902141 2.137634 6.787865 6.856893 7.236793 5.419361 4.788937 0.000000 4.167488 8.155192 5.772468 2.582777 4.806962 4.836981 4.098730 3.439666 2.186211 4.713262 4.662908 1.097132 4.772777 5.777127 4.002982 5.839782 6.687333 6.694413 5.071087 3.762348 2.314157 0.000000 2.822142 6.396225 5.256248 3.096575 4.825516 5.395344 3.236335 2.964637 2.144459 3.332108 4.316684 1.105984 3.158592 4.391275 4.345559 4.102743 5.115231 4.973377 4.347193 3.078707 3.178743 1.775304 0.000000 2.846021 7.440809 5.117994 3.295136 4.871650 5.681460 2.828731 2.788070 2.151919 3.582752 4.231725 1.105230 3.628889 4.860270 4.513772 4.893023 5.867606 5.859495 3.754795 2.176461 3.541812 1.766188 1.763229 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.22405 0.97441 1.00952 1.08561 0.93064 1.80272 1.80244 1.78403 0.22689 0.22734 0.22827 0.92711 0.91952 0.69155 0.93707 0.95490 0.55258 0.74381 1.22405 0.97428 1.01004 1.08702 0.92377 1.79000 1.79841 1.80065 0.22800 0.22766 0.22708 0.76529 0.86844 0.90138 0.67684 0.86931 0.89087 1.13241 0.85925 0.96771 0.84450 1.19739 1.04901 1.17293 0.37041 0.27744 0.34139 1.15914 0.83116 0.82484 0.74506 1.02872 1.04990 1.03613 0.25824 0.28334 0.23811 1.15969 0.83038 0.88264 0.71185 0.95373 0.92590 1.07250 0.07938 0.09866 0.31008 1.15923 0.83115 0.83412 0.76130 0.96296 1.15867 0.98823 0.21333 0.47695 0.21132 1.17415 0.81415 0.71124 0.77963 0.85728 0.92252 0.93695 0.06637 0.21073 0.25784 1.17428 0.81394 0.74575 0.42287 0.87708 0.87016 0.87761 0.02786 0.02968 0.02856 1.17442 0.81394 0.76325 0.30399 0.79914 0.87427 0.88089 -0.00249 0.06654 -0.01595 1.17436 0.81390 0.75644 0.32526 0.86734 0.82132 0.91322 -0.06172 0.03541 -0.29122 1.17445 0.81396 0.78914 0.26652 0.83220 0.82215 0.87427 0.11491 0.12824 0.19843 1.17414 0.81428 0.72271 0.71836 0.94199 0.92655 0.88914 0.22142 0.22639 0.16945 1.17436 0.81378 0.74387 0.71307 0.92640 0.88949 0.78356 0.16567 0.22370 -0.03061 1.17437 0.81395 0.75483 0.56297 0.88483 0.81887 0.92045 0.12796 0.20960 0.08334 1.17446 0.81441 0.78157 0.22696 0.84884 0.85066 0.81444 0.06760 0.13026 0.21000 1.17431 0.81402 0.74873 0.49981 0.88461 0.84478 0.91321 0.12206 0.19667 0.02266 1.17434 0.81405 0.75132 0.51484 0.87523 0.81836 0.94093 0.05573 0.13415 0.15962 1.17437 0.81398 0.75387 0.62021 0.81710 0.84585 0.93649 0.03656 0.15344 -0.00189 0.49953 0.23267 0.50881 0.26096 0.49354 0.19524 0.51281 0.26857 0.50358 0.22257 0.50440 0.23710 0.50503 0.19116 0.50996 0.21392 0.51286 0.22829 0.48793 0.17573 0.50172 0.20238 4.9666 -4.1061 4.1057 7.6410 -97.0626 -121.2901 -119.4445 -16.1468 7.4284 0.4133 15.5365 -8.6911 -6.8454 -16.1468 7.4284 0.4133 306.7856 140.5251 -38.4196 38.9658 -3.0973 -5.0477 34.2022 36.6573 14.1413 7.2842 -4934.2167 -949.6222 -1667.2402 -603.0867 -114.2281 -334.2290 77.9756 104.8885 103.8755 -1115.8988 -1202.2717 -457.0704 -10.0358 61.1798 -140.8600 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 0 273.0538999999998 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531518 0.000000 6.023378 7.308898 0.000000 5.855964 8.419724 4.066870 0.000000 6.791109 8.457048 2.338647 2.395286 0.000000 8.131847 9.961692 4.675045 2.372907 2.337361 0.000000 3.231482 6.195972 2.849397 3.836805 3.861820 5.685857 0.000000 4.312851 6.931854 2.414301 2.401095 2.498369 4.164921 1.524047 0.000000 4.481631 7.467061 3.644547 1.412017 2.845959 3.678376 2.564705 1.380886 0.000000 2.835811 4.668092 3.520443 4.638255 4.688438 6.475976 1.528637 2.555050 3.403251 0.000000 5.666392 7.464394 1.273808 2.793883 1.415034 3.638061 2.569809 1.496551 2.486347 3.430255 0.000000 3.785213 7.478304 4.994836 2.454889 4.344506 4.821315 3.143127 2.588783 1.509494 3.740336 3.930922 0.000000 1.841020 4.090725 4.932870 5.487576 5.951902 7.528155 2.603668 3.680372 4.185554 1.414331 4.762838 4.012139 0.000000 4.132596 4.108282 3.248359 5.090763 4.632433 6.535165 2.550090 3.146539 4.118454 1.424445 3.457623 4.748741 2.410281 0.000000 6.836384 8.847800 3.530702 1.395250 1.326757 1.381414 4.304877 2.784861 2.439785 5.130344 2.371356 3.764461 6.211461 5.275555 0.000000 2.764934 2.785728 5.874437 6.532976 6.940216 8.470488 3.909624 4.872399 5.335942 2.488784 5.805316 5.126958 1.410687 2.824611 7.211888 0.000000 4.641036 2.801073 4.514786 6.192137 5.819023 7.579774 3.864503 4.467505 5.276758 2.481162 4.763706 5.727962 2.801617 1.409589 6.402288 2.458325 0.000000 4.078456 1.823594 5.671947 6.813904 6.852868 8.465280 4.372424 5.161623 5.773126 2.844521 5.774194 5.864500 2.409541 2.423851 7.265909 1.405831 1.408343 0.000000 3.995690 6.604417 2.390307 4.486564 3.955895 6.029714 1.106157 2.115471 3.375895 2.143999 2.571101 4.143925 3.306875 2.785680 4.674834 4.514161 4.131053 4.813848 0.000000 2.642978 6.681208 3.818058 4.147145 4.602996 6.198056 1.102168 2.179180 2.782912 2.169745 3.429742 2.894075 2.711278 3.457380 4.847326 4.119273 4.646762 4.885033 1.784991 0.000000 6.257938 8.959054 5.087789 1.021566 3.310018 2.581233 4.656279 3.316419 2.099053 5.387907 3.815159 2.562489 6.067135 5.907919 2.111241 7.064376 6.921590 7.422200 5.392020 4.820175 0.000000 4.505910 8.552742 5.707778 2.692868 4.801057 4.904148 3.986218 3.355672 2.170243 4.767295 4.584697 1.107198 5.009813 5.812572 4.037453 6.149900 6.828236 6.950538 4.889578 3.575069 2.497052 0.000000 4.000990 7.098590 5.560176 2.817147 4.809965 5.060948 3.801057 3.248741 2.166237 4.007470 4.496993 1.107350 4.086564 4.866170 4.129909 4.957981 5.625525 5.642226 4.866436 3.685398 2.718548 1.789992 0.000000 2.762633 7.054073 5.110269 3.395368 4.944232 5.760573 2.728852 2.754638 2.169899 3.253945 4.237523 1.098525 3.294857 4.481688 4.594715 4.492094 5.434223 5.413632 3.750335 2.194439 3.633919 1.785284 1.774809 0.000000 4.996656 4.977096 2.350077 4.880757 3.932328 5.992429 2.708304 2.972240 4.104849 2.163473 2.797749 5.045775 3.399673 1.095728 4.781531 3.920057 2.176273 3.421841 2.656694 3.770978 5.790604 6.048042 5.267114 4.935400 0.000000 2.869090 2.925125 6.930165 7.310804 7.922958 9.342627 4.787469 5.774882 6.098551 3.473250 6.809852 5.656553 2.184626 3.916867 8.102545 1.092301 3.450989 2.183111 5.429624 4.809445 7.746026 6.606028 5.405542 4.946284 5.012221 0.000000 5.734061 2.937605 4.807550 6.775746 6.130065 7.882976 4.730974 5.172966 6.016775 3.469844 5.195521 6.607991 3.894952 2.180994 6.803207 3.446844 1.093389 2.178879 4.868508 5.604629 7.524519 7.705298 6.467639 6.413175 2.517379 4.352871 0.000000 8.869362 10.390012 4.733701 3.277108 2.489908 1.017474 6.214080 4.729816 4.477453 6.993288 3.901150 5.729044 8.141831 6.895291 2.044175 9.052829 7.923497 8.926447 6.410572 6.820780 3.589322 5.859292 5.992311 6.615539 6.218079 9.978367 8.111418 0.000000 8.467008 10.466996 5.599381 2.622712 3.279130 1.016071 6.298125 4.781494 4.030291 7.069349 4.488914 4.919427 8.002275 7.225532 2.123935 8.931562 8.225530 9.005705 6.753521 6.697370 2.416158 4.837110 5.056340 5.944596 6.783761 9.733747 8.572013 1.760354 0.000000 0.5448910 0.1812547 0.1571298 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= 208 208 208 208 208 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 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= 8320 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.75D-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= 208 208 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1621.97299536478 -1621.14242765141 0.830567713372 -1622.01238045227 -0.869952800856 -1622.32658110119 -0.314200648920 -1622.38278044499 -0.056199343800 -1622.39363633859 -0.010855893603 -1622.39617243055 -0.002536091963 -1622.39643443826 -0.000262007713 -1622.39646743102 -0.000032992752 -1622.39647368744 -0.000006256419 -1622.39660586744 -0.000132180006 -1622.39660479732 0.000001070122 -1622.39660649492 -0.000001697600 -1622.39660664839 -0.000000153469 -1622.39660673955 -0.000000091160 -1622.39660674567 -0.000000006121 -1622.39660674594 -0.000000000271 -1622.39660674595 -0.000000000007 -1622.39660674593 0.000000000014 -1622.39660675 19 1.617279519926e+03 -6.821021062822e+03 2.082495095588e+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. 1.95402319e+00 -1.61546769e+00 1.61531177e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002934374 -0.003035655 0.046767579 -0.037684544 -0.021606883 -0.017148004 -0.039742464 0.058868134 -0.038889595 -0.004473003 0.014805541 -0.018523410 0.005103350 -0.004711744 -0.002785340 -0.007350653 0.014222470 0.003015964 0.000013443 0.019952733 0.010633215 0.000257236 0.013738751 -0.009774568 0.024409261 -0.011661390 0.000697754 0.001569361 0.005915040 0.001287268 0.044402269 -0.058348926 0.035302201 -0.010475184 -0.002983687 0.012294013 -0.007570214 0.000636445 -0.027343475 0.006607536 0.005760733 -0.007779331 0.000500728 -0.012460460 0.008680745 -0.002215703 -0.002509992 0.002582388 -0.001054064 0.000564847 -0.007451933 0.019885942 0.011638358 0.007411430 0.002302523 -0.009441103 -0.001598782 -0.002407180 -0.004134615 -0.002961458 0.001006656 -0.002451124 0.000019053 0.006221285 -0.002181108 -0.001148827 0.000822002 0.000083904 0.000614887 0.000492361 -0.001388064 -0.001787445 -0.001733357 -0.000994967 0.003027255 -0.000861080 -0.000726745 0.000771618 -0.001055211 -0.000144324 -0.001755816 -0.005784220 0.000535045 -0.002501887 0.005878551 -0.007941215 0.008344501 0.058868134 0.016100938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1622.41955520423 -1622.41959327634 -0.000038072110 -1622.41966801224 -0.000074735901 -1622.41966804929 -0.000000037052 -1622.41966833534 -0.000000286048 -1622.41966870328 -0.000000367939 -1622.41966884191 -0.000000138627 -1622.41966884449 -0.000000002577 -1622.41966884485 -0.000000000364 -1622.41966884486 -0.000000000014 -1622.41966884492 -0.000000000056 -1622.41966884 11 1.616474981147e+03 -6.758897907468e+03 2.051962602132e+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 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 -100.713313 -100.705130 -18.718794 -14.075827 -14.043573 -13.988528 -10.038557 -9.988151 -9.981993 -9.977217 -9.973545 -9.936333 -9.930994 -9.924796 -9.922595 -9.922173 -9.915750 -9.911190 -9.192325 -9.184130 -7.017781 -7.009936 -7.004551 -7.004185 -6.996139 -6.995806 -0.954897 -0.919463 -0.863314 -0.826271 -0.818212 -0.792484 -0.759778 -0.745956 -0.705682 -0.682822 -0.668856 -0.630499 -0.602009 -0.581071 -0.564289 -0.544046 -0.529016 -0.503693 -0.480740 -0.473908 -0.460727 -0.442912 -0.428956 -0.415024 -0.398104 -0.393546 -0.391513 -0.387506 -0.383342 -0.377860 -0.355058 -0.351723 -0.336609 -0.335925 -0.326697 -0.318722 -0.312559 -0.301626 -0.279864 -0.277316 -0.270428 -0.234340 -0.224808 -0.222962 -0.219607 -0.204886 -0.188635 -0.062877 -0.054221 -0.050779 -0.042306 -0.036115 0.001024 0.008186 0.048567 0.069300 0.077618 0.080448 0.082360 0.112361 0.118673 0.121610 0.126770 0.138873 0.144288 0.148572 0.160451 0.161514 0.172448 0.178923 0.186279 0.205049 0.219082 0.226151 0.235195 0.237382 0.245265 0.250945 0.252913 0.262002 0.273677 0.284151 0.285674 0.302185 0.312941 0.318456 0.325494 0.332520 0.335703 0.345857 0.348956 0.359210 0.364338 0.369563 0.375632 0.381849 0.389091 0.398690 0.403770 0.409031 0.416591 0.426910 0.433211 0.449233 0.450951 0.454154 0.482029 0.498949 0.502984 0.510717 0.520745 0.529317 0.537773 0.547318 0.555936 0.562057 0.581078 0.588133 0.608492 0.635952 0.652477 0.667086 0.681492 0.690200 0.694420 0.706961 0.710064 0.720377 0.737259 0.755812 0.765607 0.779274 0.798134 0.812140 0.818418 0.842407 0.853462 0.878983 0.889347 0.900986 0.903917 0.935482 0.943407 0.958971 0.993188 1.011186 1.018617 1.039642 1.053914 1.055703 1.077493 1.115708 1.133742 1.146488 1.165355 1.175299 1.227368 1.247706 1.272724 1.301063 1.333325 1.386015 1.410929 1.425036 1.481292 1.769522 5.871791 5.887311 5.900763 5.907433 5.908651 5.944562 8.778314 8.867186 22.269376 22.359075 22.427631 22.511224 22.544405 22.569782 22.609048 22.644278 22.669017 22.685858 22.721615 22.776670 31.414997 31.467564 31.538846 41.601660 217.673919 217.779193 137.016855 137.016897 29.117231 22.044487 22.046217 22.044991 15.958980 15.956805 15.956566 15.955627 15.956553 15.955414 15.953851 15.954328 15.954996 15.954577 15.954010 15.955681 21.398169 21.398104 20.479594 20.479034 20.497121 20.497335 20.497590 20.497613 1.897480 2.492554 1.966724 1.848627 2.098038 2.543418 2.147513 1.962298 1.765143 1.856808 1.774706 1.740617 1.778586 1.672846 1.525400 1.665228 1.640965 1.441264 1.693571 1.492309 1.451613 1.361976 1.162098 1.718958 1.464002 1.386044 1.147289 1.416435 1.519663 1.215651 1.345028 1.423039 1.758308 1.949179 1.631213 1.597014 1.864575 1.499323 2.368105 1.906020 2.402281 1.496069 1.704829 1.914476 1.824133 1.859971 2.347485 1.780176 1.522235 1.746172 2.256741 2.302664 2.739284 1.261426 1.388103 2.046647 1.323772 1.753678 1.548799 1.190425 1.375949 1.328827 1.266057 1.439436 1.349276 1.399481 1.629808 1.375495 1.535851 1.364973 1.517893 1.249952 1.609311 1.258747 1.785120 1.359457 1.392085 1.473691 1.553612 1.731635 1.505204 1.569734 1.324945 1.432341 1.608937 1.825524 1.832650 2.008008 1.622410 1.914787 1.727330 2.000276 1.990543 2.144490 1.630204 1.900865 2.157287 2.125786 2.033300 2.022852 2.136745 2.389050 2.190755 1.756917 2.221893 2.327545 2.001194 2.062564 2.087553 2.431854 2.581919 2.517778 2.764813 2.585649 2.608487 2.501165 2.241566 2.360743 3.138649 2.658608 2.182104 2.702395 2.945813 2.731927 2.542851 2.610263 2.862620 2.640770 2.714675 2.746942 2.641473 2.675687 2.711253 2.590094 2.635997 2.751936 2.739125 2.818808 2.717699 2.775431 3.125136 2.790947 2.928090 2.925033 2.887037 3.046414 2.988068 2.837616 2.759895 3.060249 2.971592 2.666466 3.245854 3.190616 3.034934 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.22402 0.97474 1.00996 1.08648 0.93623 1.80255 1.80265 1.78231 0.22738 0.22768 0.22900 0.91941 0.91795 0.66185 0.96686 0.97832 0.58968 0.74383 1.22402 0.97459 1.01040 1.08833 0.92769 1.78866 1.79838 1.80046 0.22853 0.22806 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0.13859 0.20612 0.08619 1.17441 0.81443 0.78304 0.16238 0.84875 0.86174 0.82751 0.04705 0.14580 0.19910 1.17434 0.81405 0.75119 0.51245 0.88918 0.82799 0.91260 0.12537 0.19826 0.01467 1.17437 0.81408 0.75271 0.52414 0.87061 0.80374 0.94580 0.03827 0.15754 0.15190 1.17451 0.81399 0.74989 0.65840 0.78746 0.82303 0.92217 0.03312 0.17304 -0.03056 0.50228 0.22170 0.51044 0.25776 0.49491 0.19549 0.50706 0.26229 0.50471 0.24318 0.50585 0.21609 0.50579 0.19138 0.50760 0.21234 0.51067 0.22966 0.48246 0.15953 0.49313 0.19489 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 N N C C C C C C C C C C C C H H H H H H H H H H H -0.080899 -0.053242 -0.269567 -0.427791 -0.034908 -0.626352 -0.710984 0.123122 0.301147 0.651341 -0.013377 -0.802911 -0.362723 -0.361115 0.135802 -0.220104 -0.233165 -0.105041 0.276022 0.231801 0.309600 0.230647 0.252104 0.278051 0.302833 0.280056 0.259662 0.358012 0.311980 0.00000 2.42021257e+00 -2.30869177e+00 1.34765354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1516 -5.8681 3.4254 9.1657 -96.7405 -119.5262 -120.5317 -23.8117 5.2631 2.5682 15.5256 -7.2601 -8.2656 -23.8117 5.2631 2.5682 336.5642 109.6571 -51.2005 66.3507 -37.0758 -15.8914 45.5291 27.8013 7.5332 15.8113 -5469.6545 -901.0593 -1740.3338 -772.4268 -166.3233 -414.0140 73.8213 148.2352 82.9688 -1097.4792 -1266.0120 -465.6844 15.6510 51.4945 -147.9362 0 -1622.4196688 6.784E-9 1.605E-5 11.5429231,-5.3976831,-6.1452399,-17.7034376,3.9130021,1.9094218 C01 [X(C12H11Cl2N3O1)] 2.4202126 -2.3086918 1.3476535 @ -0.000006891 0.000002196 0.000004282 -0.000003800 0.000001818 -0.000004082 0.000010517 -0.000012806 0.000010975 0.000030910 -0.000017578 -0.000045731 -0.000033552 0.000031426 -0.000002408 -0.000003202 -0.000009996 -0.000006506 -0.000000289 0.000006136 -0.000012494 -0.000012717 -0.000041404 0.000034441 -0.000046203 0.000034424 0.000024292 0.000009924 0.000004528 0.000006040 0.000028891 0.000013456 -0.000046017 0.000003512 0.000009492 -0.000014861 -0.000001432 -0.000008542 -0.000014035 -0.000010188 0.000006962 -0.000011083 0.000006883 -0.000030996 0.000049251 -0.000003514 0.000005329 0.000006091 -0.000001488 -0.000005332 0.000003631 0.000013374 0.000011360 -0.000001305 0.000001628 0.000005844 0.000002289 -0.000001648 -0.000000416 -0.000001402 0.000004426 0.000012217 0.000019348 -0.000001743 -0.000011008 0.000006659 0.000001462 -0.000009316 -0.000007866 0.000003572 -0.000002526 -0.000005598 0.000002784 0.000002572 0.000003082 -0.000001714 0.000002572 -0.000004171 0.000002930 0.000002750 -0.000000920 0.000002349 -0.000003091 0.000002591 0.000005219 -0.000000074 0.000005508 273.0538999999998 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000236215 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0538999999998 0 1 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6626.inp" -scrdir="/scratch/" chk=000236215-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 000236215 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 14 14 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 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 1.0078250 3 3 0 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 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| 0.000298 0.000087 0.063511 0.025295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.316561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.0406501624 218 500 218 73 73 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 0 273.0538999999998 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.531518 0.000000 6.023377 7.308898 0.000000 5.855964 8.419724 4.066870 0.000000 6.791109 8.457048 2.338647 2.395286 0.000000 8.131847 9.961693 4.675045 2.372907 2.337361 0.000000 3.231481 6.195972 2.849397 3.836806 3.861820 5.685858 0.000000 4.312851 6.931854 2.414300 2.401095 2.498368 4.164921 1.524048 0.000000 4.481631 7.467061 3.644547 1.412018 2.845959 3.678377 2.564705 1.380886 0.000000 2.835810 4.668092 3.520444 4.638256 4.688439 6.475976 1.528638 2.555050 3.403251 0.000000 5.666392 7.464394 1.273808 2.793884 1.415034 3.638061 2.569809 1.496551 2.486347 3.430255 0.000000 3.785213 7.478304 4.994836 2.454889 4.344506 4.821315 3.143126 2.588783 1.509494 3.740336 3.930922 0.000000 1.841020 4.090725 4.932870 5.487576 5.951901 7.528156 2.603668 3.680372 4.185554 1.414330 4.762838 4.012139 0.000000 4.132596 4.108282 3.248359 5.090763 4.632432 6.535165 2.550090 3.146539 4.118454 1.424445 3.457623 4.748740 2.410281 0.000000 6.836383 8.847800 3.530703 1.395249 1.326758 1.381415 4.304877 2.784861 2.439785 5.130344 2.371357 3.764460 6.211461 5.275555 0.000000 2.764934 2.785728 5.874438 6.532977 6.940216 8.470488 3.909625 4.872399 5.335942 2.488784 5.805316 5.126958 1.410687 2.824612 7.211889 0.000000 4.641036 2.801074 4.514786 6.192137 5.819023 7.579774 3.864503 4.467505 5.276757 2.481162 4.763705 5.727962 2.801616 1.409589 6.402288 2.458326 0.000000 4.078455 1.823594 5.671947 6.813904 6.852868 8.465280 4.372424 5.161622 5.773125 2.844520 5.774193 5.864500 2.409540 2.423851 7.265909 1.405831 1.408343 0.000000 3.995690 6.604417 2.390306 4.486564 3.955895 6.029714 1.106157 2.115471 3.375895 2.144000 2.571101 4.143925 3.306875 2.785680 4.674834 4.514162 4.131053 4.813848 0.000000 2.642977 6.681209 3.818059 4.147145 4.602996 6.198056 1.102167 2.179180 2.782912 2.169746 3.429742 2.894074 2.711278 3.457381 4.847326 4.119274 4.646762 4.885033 1.784991 0.000000 6.257938 8.959053 5.087789 1.021565 3.310018 2.581234 4.656279 3.316419 2.099053 5.387907 3.815159 2.562489 6.067135 5.907919 2.111240 7.064376 6.921589 7.422199 5.392019 4.820174 0.000000 4.505909 8.552742 5.707779 2.692869 4.801058 4.904149 3.986219 3.355673 2.170244 4.767295 4.584698 1.107198 5.009813 5.812572 4.037454 6.149900 6.828236 6.950538 4.889579 3.575069 2.497053 0.000000 4.000991 7.098590 5.560176 2.817146 4.809965 5.060948 3.801057 3.248741 2.166237 4.007471 4.496993 1.107350 4.086564 4.866170 4.129908 4.957982 5.625525 5.642226 4.866437 3.685398 2.718548 1.789991 0.000000 2.762633 7.054073 5.110269 3.395368 4.944231 5.760573 2.728851 2.754638 2.169899 3.253945 4.237522 1.098525 3.294858 4.481687 4.594714 4.492095 5.434223 5.413632 3.750335 2.194438 3.633919 1.785283 1.774809 0.000000 4.996656 4.977097 2.350076 4.880757 3.932328 5.992429 2.708304 2.972240 4.104849 2.163473 2.797748 5.045775 3.399673 1.095729 4.781531 3.920057 2.176273 3.421841 2.656695 3.770978 5.790604 6.048042 5.267114 4.935400 0.000000 2.869090 2.925125 6.930165 7.310804 7.922958 9.342627 4.787469 5.774882 6.098551 3.473249 6.809852 5.656554 2.184626 3.916867 8.102545 1.092300 3.450989 2.183110 5.429625 4.809445 7.746025 6.606028 5.405542 4.946284 5.012221 0.000000 5.734061 2.937605 4.807550 6.775746 6.130066 7.882977 4.730974 5.172966 6.016775 3.469845 5.195522 6.607991 3.894952 2.180994 6.803207 3.446845 1.093389 2.178879 4.868509 5.604630 7.524519 7.705299 6.467640 6.413175 2.517380 4.352871 0.000000 8.869362 10.390012 4.733701 3.277108 2.489909 1.017474 6.214081 4.729816 4.477453 6.993289 3.901151 5.729044 8.141831 6.895291 2.044176 9.052829 7.923497 8.926447 6.410572 6.820780 3.589322 5.859293 5.992311 6.615540 6.218079 9.978367 8.111419 0.000000 8.467008 10.466996 5.599381 2.622711 3.279130 1.016071 6.298126 4.781494 4.030291 7.069349 4.488914 4.919427 8.002275 7.225532 2.123935 8.931562 8.225530 9.005704 6.753521 6.697369 2.416158 4.837111 5.056340 5.944596 6.783761 9.733747 8.572013 1.760353 0.000000 C12H11Cl2N3O 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 0 273.0538999999998 AuxInfo=1/0/N:12,14,17,7,16,9,10,18,8,13,11,15,2,1,6,4,5,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.1/rA:29ClClO1NN2NCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s4s8;s7;s3s5s8;s9;s1s10;s10;s4s5s6;s13;s14;s2s16s17;s7;s7;s4;s12;s12;s12;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448910 0.1812547 0.1571298 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= 8320 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.75D-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= 208 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1622.01299948073 -1621.09561159677 0.917387883961 -1621.98716797769 -0.891556380913 -1622.39826500376 -0.411097026076 -1622.40501509501 -0.006750091249 -1622.41777677101 -0.012761675996 -1622.41852143079 -0.000744659781 -1622.41916872750 -0.000647296709 -1622.41934406910 -0.000175341600 -1622.41941019867 -0.000066129573 -1622.41942364241 -0.000013443740 -1622.41956842983 -0.000144787416 -1622.41956822348 0.000000206345 -1622.41956864797 -0.000000424493 -1622.41956903312 -0.000000385147 -1622.41956915332 -0.000000120198 -1622.41956915828 -0.000000004963 -1622.41956915858 -0.000000000296 -1622.41956915867 -0.000000000089 -1622.41956915867 -0.000000000002 -1622.41956916 20 1.616475482724e+03 -6.758898424868e+03 2.051962722823e+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=290184669. 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= 1.18D-14 1.11D-09 XBig12= 3.55D+02 7.24D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 8.55D+01 1.53D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 4.87D-01 6.90D-02. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 6.15D-04 2.60D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 1.68D-07 3.10D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 2.25D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 4.13D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.408 -4.690 174.964 4.051 -12.119 123.557 354.272 -18.724 362.397 15.919 -61.156 266.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038.400S 2017-12-16T12:19:27.000+01:00 -100.71332 -100.70513 -18.71879 -14.07581 -14.04357 -13.98850 -10.03854 -9.98814 -9.98198 -9.97722 -9.97355 -9.93633 -9.93100 -9.92479 -9.92259 -9.92217 -9.91575 -9.91119 -9.19233 -9.18413 -7.01779 -7.00994 -7.00456 -7.00419 -6.99614 -6.99581 -0.95488 -0.91946 -0.86331 -0.82627 -0.81820 -0.79249 -0.75978 -0.74596 -0.70568 -0.68283 -0.66886 -0.63050 -0.60200 -0.58107 -0.56429 -0.54404 -0.52902 -0.50368 -0.48074 -0.47390 -0.46073 -0.44291 -0.42895 -0.41503 -0.39810 -0.39355 -0.39151 -0.38751 -0.38334 -0.37786 -0.35506 -0.35172 -0.33661 -0.33592 -0.32670 -0.31872 -0.31256 -0.30163 -0.27987 -0.27732 -0.27043 -0.23435 -0.22481 -0.22295 -0.21960 -0.20489 -0.18863 -0.06288 -0.05422 -0.05078 -0.04230 -0.03611 0.00102 0.00821 0.04858 0.06931 0.07762 0.08045 0.08237 0.11236 0.11869 0.12162 0.12678 0.13887 0.14430 0.14858 0.16047 0.16150 0.17245 0.17892 0.18630 0.20505 0.21908 0.22620 0.23520 0.23746 0.24534 0.25095 0.25292 0.26202 0.27371 0.28418 0.28567 0.30225 0.31298 0.31846 0.32551 0.33251 0.33570 0.34587 0.34898 0.35922 0.36434 0.36958 0.37562 0.38184 0.38907 0.39872 0.40380 0.40907 0.41661 0.42691 0.43321 0.44928 0.45095 0.45419 0.48204 0.49895 0.50303 0.51073 0.52076 0.52932 0.53778 0.54731 0.55595 0.56205 0.58110 0.58814 0.60849 0.63593 0.65253 0.66709 0.68148 0.69021 0.69439 0.70697 0.71006 0.72037 0.73730 0.75581 0.76563 0.77929 0.79814 0.81214 0.81842 0.84248 0.85347 0.87898 0.88934 0.90100 0.90392 0.93550 0.94342 0.95898 0.99318 1.01120 1.01863 1.03966 1.05391 1.05571 1.07752 1.11571 1.13374 1.14647 1.16534 1.17529 1.22737 1.24772 1.27273 1.30107 1.33334 1.38600 1.41094 1.42502 1.48132 1.76951 5.87177 5.88734 5.90074 5.90741 5.90863 5.94456 8.77829 8.86717 22.26938 22.35909 22.42764 22.51122 22.54441 22.56978 22.60905 22.64428 22.66901 22.68586 22.72162 22.77667 31.41501 31.46758 31.53887 41.60166 217.67391 217.77919 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 N N C C C C C C C C C C C C H H H H H H H H H H H -0.080879 -0.053259 -0.269562 -0.427450 -0.034936 -0.626394 -0.710831 0.123353 0.300900 0.651248 -0.013410 -0.802812 -0.362746 -0.361136 0.135659 -0.220184 -0.233146 -0.104995 0.276004 0.231760 0.309570 0.230627 0.252065 0.278002 0.302818 0.280077 0.259653 0.358017 0.311987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N N N C C C C C C C C C C C C -0.080879 -0.053259 -0.269562 -0.117880 -0.034936 0.043610 -0.203067 0.123353 0.300900 0.651248 -0.013410 -0.042118 -0.362746 -0.058318 0.135659 0.059893 0.026508 -0.104995 0.00000 -2.11943947e+00 1.62297828e+00 -2.42430883e+00 2.21407858e+02 -4.68954078e+00 1.74963848e+02 4.05147006e+00 -1.21189351e+01 1.23556819e+02 -14.4332 -2.9258 0.0019 0.0025 0.0028 6.2561 25.8553 32.0570 58.8312 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 25.7425 32.0428 58.7673 78.7019 105.3409 122.3802 156.8318 164.5936 172.6176 182.1907 192.3471 241.2502 283.4890 298.1322 307.6031 340.5135 358.5651 369.1339 414.4839 422.2814 441.8747 497.2455 515.5632 523.9995 547.7350 562.0384 573.0998 583.2114 610.9611 635.3420 672.4824 697.7394 717.8276 751.6362 796.8366 817.3056 842.8340 859.9767 871.3531 933.5105 976.2472 985.1332 1015.7483 1043.7199 1047.9141 1078.6885 1092.2674 1137.2268 1161.6996 1197.4191 1216.1359 1219.0620 1270.6462 1310.8350 1323.1202 1363.0718 1377.1121 1382.5743 1408.5245 1445.0755 1454.2786 1462.4626 1472.0870 1479.2553 1550.2103 1564.2059 1591.9570 1593.1634 1634.8531 1659.3637 2975.9410 3007.3601 3048.2632 3078.5284 3127.7559 3139.8800 3174.3647 3183.7732 3533.8823 3553.6199 3705.2136 6.2471 6.5524 4.9205 7.5380 1.4676 2.6554 12.0667 5.9877 3.2537 8.0947 12.3909 1.1184 4.4721 4.7170 4.4261 3.1646 4.5978 8.3135 6.1268 3.3528 3.4140 5.8994 5.7767 1.1301 4.4049 4.3126 1.2276 4.0232 6.2778 6.2580 5.9628 7.8315 6.0954 6.3936 5.4465 3.2133 1.7426 1.4111 2.1763 2.1334 2.3977 1.5607 4.3653 1.5674 1.5229 2.2809 2.8572 1.7626 3.1278 2.5991 2.4996 1.8856 1.3344 1.6065 1.6956 3.3003 5.0080 3.0404 1.3346 1.9874 2.2596 1.7093 1.1432 1.0522 7.0276 7.7191 4.7700 1.7450 2.3242 6.0853 1.0406 1.0626 1.0979 1.0978 1.0948 1.0917 1.0952 1.0935 1.0772 1.0460 1.1052 0.0024 0.0040 0.0100 0.0275 0.0096 0.0234 0.1749 0.0956 0.0571 0.1583 0.2701 0.0384 0.2118 0.2470 0.2467 0.2162 0.3483 0.6674 0.6201 0.3523 0.3927 0.8594 0.9047 0.1828 0.7786 0.8026 0.2376 0.8063 1.3807 1.4883 1.5888 2.2464 1.8505 2.1282 2.0375 1.2646 0.7293 0.6149 0.9735 1.0954 1.3464 0.8924 2.6536 1.0060 0.9853 1.5637 2.0084 1.3430 2.4870 2.1957 2.1781 1.6510 1.2693 1.6264 1.7490 3.6127 5.5957 3.4242 1.5600 2.4452 2.8156 2.1540 1.4596 1.3565 9.9504 11.1277 7.1224 2.6096 3.6600 9.8723 5.4299 5.6620 6.0106 6.1300 6.3103 6.3412 6.5023 6.5308 7.9261 7.7827 8.9395 6.8835 1.3606 2.6499 10.0652 0.5258 0.5633 1.0565 0.0228 0.1631 0.8434 2.3143 66.1434 0.4681 2.0067 3.2861 1.7313 6.3315 9.8044 19.8028 2.9843 4.8423 2.7570 5.8120 317.0783 12.8646 3.6270 30.8107 6.3707 1.7312 16.6328 17.1601 5.6542 34.6093 0.7478 15.6126 42.1043 23.0552 20.9722 3.8468 1.6854 17.5464 1.8542 56.2143 10.6758 2.7514 23.5098 4.6332 11.9981 5.8977 6.2682 17.2118 5.7838 0.7025 56.3486 32.2284 6.6379 5.9795 35.3931 37.8352 100.2973 127.1961 106.7985 66.2021 35.8197 413.1183 56.6667 34.1534 23.6914 387.2561 284.7419 29.0550 10.4098 17.5954 7.6227 1.0107 11.8331 3.0691 0.3926 21.3249 111.6823 43.0455 17 17 8 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 1 0.06 0.02 0.18 -0.05 0.03 -0.09 -0.10 0.12 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