Gaussian 09 GINC-KIMIK2020 CBGUSER 000074894 EM64L-G09RevD.01 6-Jun-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 247.03649999999988 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31816.inp" -scrdir="/scratch/" chk=000074894.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 000074894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 11 12 16 6 7 8 16 29 30 11 17 18 12 19 20 9 10 14 21 15 22 23 24 25 26 14 15 16 27 28 1.7814 1.7814 1.2435 1.4494 1.4495 1.4105 1.3919 1.0117 1.0154 1.5207 1.0993 1.0954 1.5206 1.0994 1.0955 1.3948 1.3947 1.3949 1.084 1.3949 1.0841 1.0941 1.0946 1.094 1.0947 1.3948 1.3949 1.4544 1.0835 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 16 16 29 4 4 4 11 11 17 4 4 4 12 12 19 4 4 9 8 8 14 8 8 15 1 1 1 6 6 23 2 2 2 7 7 25 14 14 15 9 9 13 10 10 13 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 29 30 30 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 14 21 21 15 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 16 16 13 27 27 13 28 28 5 13 13 119.1568 120.4196 120.4205 126.024 119.2492 114.7266 111.0157 108.3981 113.4561 107.6714 112.6144 103.1462 111.0205 108.4731 113.3817 107.6481 112.6076 103.1798 120.015 119.9887 119.9962 120.004 123.7169 116.2669 120.0059 123.7614 116.221 111.4174 107.2317 107.4424 111.5511 111.2535 107.7286 111.4207 107.2316 107.4545 111.5944 111.2 107.7242 119.9993 120.0005 120.0001 119.9986 116.0607 123.9399 119.9959 118.6872 121.3164 120.8517 121.418 117.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 29 29 30 30 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 11 17 18 11 17 18 12 19 20 12 19 20 9 10 9 10 3 13 3 13 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 14 21 14 21 15 22 15 22 13 27 13 27 13 28 13 28 9 27 9 27 10 28 10 28 3 5 3 5 -89.5855 28.4807 142.4096 89.7806 -152.1532 -38.2243 -90.8655 27.221 141.1962 89.7684 -152.1451 -38.1699 -0.0031 -179.9288 179.355 -0.5707 179.7586 0.6496 -0.4302 -179.5392 179.6322 -60.5633 59.7616 61.1263 -179.0692 -58.7443 -51.9087 67.8959 -171.7793 179.6387 -60.5253 59.7867 61.0533 -179.1107 -58.7987 -52.0047 67.8313 -171.8567 -179.9213 -1.2426 0.0044 178.6831 179.9292 -1.362 0.0034 178.7122 -0.0106 179.6802 -178.7849 0.9059 -0.0051 179.7246 -178.8086 0.9211 0.0088 -179.6564 179.9491 0.2839 -0.001 -179.7235 -179.9412 0.3363 -179.1005 0.0031 0.8397 179.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43154 LenC2= 7610 LenP2D= 24446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.68D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00495 0.00870 0.01039 0.01177 0.01270 0.01758 0.01799 0.01895 0.01968 0.02070 0.02146 0.02152 0.02156 0.02157 0.02157 0.02157 0.02644 0.03618 0.04228 0.04416 0.04995 0.05504 0.05522 0.05612 0.05838 0.05865 0.09078 0.09257 0.12738 0.12797 0.13501 0.15099 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16130 0.16245 0.19721 0.21812 0.21933 0.22040 0.22272 0.22850 0.23246 0.24176 0.24511 0.25008 0.25068 0.25104 0.25544 0.27639 0.28956 0.30243 0.30306 0.33753 0.33855 0.34190 0.34279 0.34307 0.34351 0.34421 0.35021 0.35238 0.35508 0.35568 0.35711 0.37727 0.38310 0.38512 0.42136 0.42457 0.44480 0.45104 0.45695 0.46314 0.46495 0.46913 0.47763 0.50998 0.84265 RFO step: Lambda=-1.28250025D-06. 1 2 3 0.00121360 0.00000297 0.00000000 0.00000210 0.00000038 0.00000038 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 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 D65 D66 3.57162 3.57018 2.40455 2.78488 2.78627 2.66422 2.62496 1.92107 1.92529 2.91163 2.08647 2.08663 2.91152 2.08660 2.08622 2.70225 2.70415 2.65690 2.06665 2.64967 2.06677 2.07717 2.07874 2.07712 2.07894 2.68059 2.68059 2.83644 2.07274 2.06943 2.04408 2.11931 2.11979 2.15918 2.04701 2.07695 1.93556 1.90535 1.93749 1.90394 1.92025 1.85937 1.93681 1.90411 1.93751 1.90318 1.92032 1.85996 2.11658 2.11785 2.04876 2.11094 2.10783 2.06441 2.11023 2.10767 2.06528 1.90659 1.84988 1.84820 1.96388 1.96014 1.92798 1.90535 1.85020 1.84827 1.96484 1.95942 1.92856 2.05128 2.18220 2.04970 2.12084 2.04515 2.11716 2.12429 2.10732 2.05157 2.10219 2.12687 2.05410 -1.67330 0.42495 2.46954 1.46869 -2.71625 -0.67167 -1.67130 0.42599 2.47056 1.46990 -2.71599 -0.67143 -0.03316 3.10880 3.10884 -0.03239 -3.12510 0.00917 0.00558 3.13984 -3.11535 -1.06590 1.12272 1.06874 3.11820 -0.97637 -0.96504 1.08442 -3.01015 -3.13946 -1.08983 1.09976 1.04588 3.09551 -0.99808 -0.98821 1.06142 -3.03218 3.13683 -0.00811 -0.00511 3.13313 3.13939 -0.00534 -0.00185 3.13660 0.00726 3.13992 -3.13107 0.00160 0.00694 -3.13977 -3.13159 0.00489 -0.00221 -3.13451 3.13842 0.00612 -0.00486 -3.14149 3.13762 0.00099 -3.12459 0.02443 0.01604 -3.11812 0.00005 0.00004 0.00010 0.00001 0.00000 0.00018 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00012 0.00010 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00002 0.00004 0.00007 0.00001 0.00016 0.00003 0.00002 -0.00004 0.00000 0.00005 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00007 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00004 0.00012 -0.00007 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 -0.00007 -0.00001 0.00008 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00016 0.00015 -0.00014 0.00016 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00021 -0.00010 0.00020 -0.00011 -0.00013 -0.00011 -0.00001 0.00011 0.00015 -0.00035 -0.00006 -0.00003 -0.00012 0.00002 -0.00009 -0.00029 0.00002 -0.00009 -0.00030 -0.00006 0.00000 -0.00017 -0.00004 -0.00016 -0.00006 -0.00007 -0.00017 -0.00007 -0.00017 -0.00012 0.00002 -0.00012 -0.00007 -0.00005 -0.00014 0.00007 0.00007 -0.00036 0.00015 0.00022 0.00016 0.00009 0.00004 -0.00008 -0.00036 0.00015 0.00009 0.00015 0.00006 -0.00006 -0.00040 0.00015 -0.00009 0.00006 0.00003 -0.00001 -0.00014 0.00014 -0.00001 -0.00010 0.00011 -0.00003 0.00019 0.00004 -0.00008 -0.00021 0.00012 -0.00003 0.00020 0.00004 -0.00014 -0.00018 0.00014 0.00008 -0.00010 0.00003 -0.00002 0.00007 -0.00005 -0.00007 0.00020 -0.00014 0.00010 -0.00009 0.00001 0.00026 0.00032 0.00059 -0.00009 -0.00003 0.00024 -0.00036 -0.00028 0.00004 -0.00001 0.00007 0.00038 -0.00079 -0.00104 -0.00115 -0.00140 -0.00406 0.00146 -0.00281 0.00271 -0.00041 -0.00024 -0.00031 -0.00057 -0.00040 -0.00047 -0.00050 -0.00034 -0.00040 -0.00012 0.00003 -0.00004 -0.00033 -0.00018 -0.00025 -0.00025 -0.00010 -0.00017 0.00000 -0.00017 0.00024 0.00007 0.00024 -0.00010 0.00000 -0.00034 -0.00036 0.00003 -0.00019 0.00020 -0.00014 -0.00031 0.00019 0.00002 0.00022 -0.00019 0.00036 -0.00005 0.00003 0.00020 -0.00010 0.00007 0.00161 -0.00399 0.00175 -0.00385 0.00047 0.00044 0.00001 -0.00012 -0.00019 0.00065 0.00010 0.00002 0.00019 -0.00015 0.00012 0.00041 -0.00016 0.00013 0.00041 0.00010 0.00003 0.00025 0.00005 0.00024 0.00007 0.00011 0.00024 0.00010 0.00025 0.00018 -0.00005 0.00023 0.00009 0.00008 0.00017 -0.00014 -0.00003 0.00059 -0.00023 -0.00038 -0.00031 -0.00009 0.00003 0.00019 0.00046 -0.00029 -0.00019 -0.00017 0.00000 0.00016 0.00051 -0.00032 0.00010 -0.00001 -0.00009 0.00004 0.00023 -0.00027 0.00003 0.00019 -0.00022 0.00004 -0.00033 -0.00013 0.00012 0.00036 -0.00010 0.00003 -0.00036 -0.00013 0.00021 0.00031 -0.00013 -0.00015 0.00022 -0.00007 0.00005 -0.00013 0.00008 0.00013 -0.00034 0.00022 -0.00022 0.00014 0.00009 -0.00158 -0.00159 -0.00198 -0.00079 -0.00081 -0.00119 -0.00039 -0.00042 -0.00092 -0.00118 -0.00121 -0.00170 0.00043 0.00079 0.00125 0.00161 0.00132 0.00225 -0.00016 0.00077 0.00074 0.00042 0.00067 0.00092 0.00060 0.00084 0.00090 0.00058 0.00082 0.00014 -0.00016 0.00008 0.00037 0.00007 0.00031 0.00037 0.00007 0.00031 0.00007 0.00004 -0.00028 -0.00030 -0.00029 -0.00002 0.00005 0.00032 0.00016 -0.00042 0.00018 -0.00040 0.00031 0.00031 0.00004 0.00004 0.00019 0.00080 -0.00014 0.00047 -0.00042 -0.00042 -0.00012 -0.00012 0.00403 0.00309 0.00371 0.00276 0.00034 0.00033 -0.00001 -0.00002 -0.00004 0.00029 0.00004 -0.00001 0.00007 -0.00013 0.00004 0.00012 -0.00014 0.00004 0.00011 0.00004 0.00003 0.00008 0.00001 0.00008 0.00001 0.00003 0.00007 0.00003 0.00008 0.00006 -0.00003 0.00011 0.00002 0.00003 0.00003 -0.00007 0.00004 0.00023 -0.00008 -0.00015 -0.00015 0.00000 0.00007 0.00011 0.00010 -0.00013 -0.00009 -0.00002 0.00006 0.00010 0.00012 -0.00017 0.00001 0.00006 -0.00007 0.00003 0.00009 -0.00012 0.00002 0.00010 -0.00012 0.00000 -0.00015 -0.00009 0.00004 0.00015 0.00002 0.00001 -0.00016 -0.00009 0.00007 0.00013 0.00001 -0.00008 0.00012 -0.00004 0.00003 -0.00006 0.00003 0.00006 -0.00014 0.00008 -0.00012 0.00005 0.00010 -0.00132 -0.00127 -0.00139 -0.00088 -0.00083 -0.00095 -0.00075 -0.00070 -0.00088 -0.00119 -0.00114 -0.00132 -0.00036 -0.00025 0.00010 0.00021 -0.00274 0.00371 -0.00297 0.00348 0.00034 0.00018 0.00036 0.00035 0.00020 0.00037 0.00039 0.00024 0.00042 0.00002 -0.00013 0.00004 0.00004 -0.00011 0.00007 0.00011 -0.00003 0.00014 0.00007 -0.00013 -0.00003 -0.00023 -0.00005 -0.00012 0.00005 -0.00002 -0.00020 -0.00040 -0.00001 -0.00020 0.00016 -0.00001 0.00023 0.00006 0.00041 0.00061 0.00022 0.00042 -0.00039 -0.00022 -0.00021 -0.00005 0.00564 -0.00090 0.00545 -0.00109 3.57196 3.57051 2.40454 2.78486 2.78623 2.66451 2.62500 1.92107 1.92536 2.91150 2.08650 2.08675 2.91138 2.08664 2.08633 2.70229 2.70417 2.65698 2.06666 2.64975 2.06678 2.07721 2.07882 2.07715 2.07902 2.68065 2.68056 2.83655 2.07276 2.06945 2.04411 2.11924 2.11983 2.15941 2.04693 2.07680 1.93541 1.90536 1.93756 1.90405 1.92035 1.85924 1.93671 1.90409 1.93757 1.90328 1.92044 1.85980 2.11659 2.11791 2.04869 2.11097 2.10793 2.06428 2.11025 2.10777 2.06516 1.90659 1.84974 1.84811 1.96392 1.96029 1.92800 1.90536 1.85005 1.84818 1.96491 1.95955 1.92857 2.05120 2.18232 2.04966 2.12087 2.04509 2.11719 2.12435 2.10718 2.05164 2.10207 2.12692 2.05420 -1.67461 0.42368 2.46814 1.46781 -2.71708 -0.67262 -1.67205 0.42529 2.46967 1.46871 -2.71713 -0.67275 -0.03352 3.10855 3.10894 -0.03218 -3.12784 0.01288 0.00261 -3.13986 -3.11502 -1.06572 1.12308 1.06909 3.11839 -0.97599 -0.96465 1.08466 -3.00973 -3.13945 -1.08996 1.09980 1.04592 3.09540 -0.99802 -0.98810 1.06138 -3.03204 3.13690 -0.00824 -0.00515 3.13290 3.13934 -0.00546 -0.00180 3.13659 0.00705 3.13953 -3.13108 0.00139 0.00710 -3.13978 -3.13136 0.00495 -0.00180 -3.13390 3.13864 0.00654 -0.00525 3.14147 3.13741 0.00094 -3.11895 0.02353 0.02149 -3.11921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000051 0.006769 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764876e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 11 12 16 6 7 8 16 29 30 11 17 18 12 19 20 9 10 14 21 15 22 23 24 25 26 14 15 16 27 28 1.89 1.8893 1.2724 1.4737 1.4744 1.4098 1.3891 1.0166 1.0188 1.5408 1.1041 1.1042 1.5407 1.1042 1.104 1.43 1.431 1.406 1.0936 1.4021 1.0937 1.0992 1.1 1.0992 1.1001 1.4185 1.4185 1.501 1.0968 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 6 6 7 16 16 29 4 4 4 11 11 17 4 4 4 12 12 19 4 4 9 8 8 14 8 8 15 1 1 1 6 6 23 2 2 2 7 7 25 14 14 15 9 9 13 10 10 13 3 3 5 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 29 30 30 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 14 21 21 15 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 16 16 13 27 27 13 28 28 5 13 13 117.1172 121.4278 121.455 123.712 117.2848 119.0004 110.8995 109.1687 111.01 109.0877 110.0224 106.5343 110.9709 109.0977 111.0113 109.0443 110.0264 106.5681 121.2709 121.344 117.3851 120.948 120.77 118.2818 120.9071 120.7608 118.3319 109.2395 105.9906 105.8943 112.5223 112.308 110.4653 109.1687 106.0088 105.8979 112.5772 112.2667 110.4986 117.5297 125.031 117.4392 121.5154 117.1783 121.3042 121.7128 120.7406 117.546 120.4464 121.8609 117.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 29 29 30 30 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 10 10 4 4 9 9 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 11 17 18 11 17 18 12 19 20 12 19 20 9 10 9 10 3 13 3 13 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 14 21 14 21 15 22 15 22 13 27 13 27 13 28 13 28 9 27 9 27 10 28 10 28 3 5 3 -95.8729 24.348 141.494 84.1495 -155.6297 -38.4836 -95.7583 24.4076 141.5525 84.2193 -155.6148 -38.4699 -1.8999 178.1209 178.1234 -1.8558 -179.0548 0.5256 0.3194 -180.1002 -178.4967 -61.0715 64.3274 61.2343 178.6595 -55.9416 -55.2927 62.1324 -172.4687 -179.8779 -62.4427 63.0117 59.9245 177.3597 -57.1859 -56.6205 60.8147 -173.7309 179.727 -0.4647 -0.293 179.5153 179.8741 -0.3058 -0.1059 179.7142 0.4157 179.9044 -179.3972 0.0914 0.3977 -179.8956 -179.4267 0.28 -0.1266 -179.5942 179.8183 0.3507 -0.2784 180.0059 179.7724 0.0567 -179.0261 1.3999 0.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002 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 0 247.03649999999988 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109822 0.000000 9.389307 8.627508 0.000000 4.038487 4.038576 6.391447 0.000000 8.583081 9.474593 2.293208 6.421491 0.000000 2.732082 4.875658 7.406516 1.449364 7.036266 0.000000 4.867277 2.732036 7.038978 1.449476 7.460871 2.499736 0.000000 4.868758 4.868745 5.006090 1.410471 5.044434 2.481985 2.482093 0.000000 4.736388 6.179893 4.769209 2.429670 4.194243 2.842376 3.757386 1.394844 0.000000 6.176182 4.732046 4.197528 2.429261 4.852342 3.756992 2.841870 1.394743 2.415807 0.000000 1.781423 5.803437 7.944067 2.448240 7.459140 1.520662 3.299415 3.289252 3.460348 4.504549 0.000000 5.811795 1.781367 7.475833 2.448348 8.012573 3.311599 1.520598 3.289278 4.509625 3.454772 4.464751 0.000000 7.074205 7.074802 2.355222 4.200216 2.436383 5.090045 5.089858 2.789746 2.415904 2.415986 5.663366 5.664519 0.000000 5.966821 7.166988 3.603975 3.705359 2.799405 4.237148 4.898071 2.416014 1.394873 2.789657 4.754063 5.565157 1.394792 0.000000 7.163537 5.963677 2.803957 3.705088 3.713562 4.897925 4.236625 2.415951 2.789647 1.394874 5.560490 4.750653 1.394924 2.415957 0.000000 8.363325 8.364486 1.243522 5.654593 1.391862 6.509730 6.509468 4.244122 3.746696 3.746772 7.023069 7.024954 1.454377 2.467639 2.467748 0.000000 2.905902 4.450607 8.305294 2.077251 8.023931 1.099338 2.575227 3.333747 3.846197 4.474211 2.129762 3.046456 6.023541 5.232408 5.709955 7.455086 0.000000 2.902426 5.597860 7.293804 2.136433 6.653868 1.095367 3.368077 2.706729 2.594167 4.063957 2.189347 3.913055 4.951059 3.914499 5.010961 6.296595 1.719338 0.000000 4.435936 2.904865 8.021959 2.078328 8.348471 2.571353 1.099375 3.334584 4.474030 3.847467 3.030119 2.129428 6.023477 5.709506 5.233006 7.454639 2.374670 3.596886 0.000000 5.578034 2.903121 6.672894 2.135789 7.361342 3.362597 1.095548 2.705417 4.060528 2.594846 3.890121 2.189346 4.948227 5.007076 3.913534 6.293229 3.597618 4.237094 1.719908 0.000000 3.964231 6.653212 5.688152 2.721064 4.769083 2.538993 4.164611 2.190739 1.084024 3.421519 3.017589 4.930405 3.371511 2.111664 3.871880 4.578615 3.546059 2.013644 4.685955 4.650302 0.000000 6.648052 3.955401 4.806266 2.721258 5.786554 4.164820 2.539090 2.191172 3.421889 1.084117 4.923279 3.006321 3.371356 3.871946 2.111226 4.578308 4.687485 4.655160 3.549146 2.019450 4.360163 0.000000 2.350594 6.433135 7.294797 2.734549 6.706473 2.175264 3.761334 3.111444 3.020679 4.274301 1.094103 5.042425 5.074094 4.142088 5.128669 6.347409 3.058599 2.603226 3.695263 4.135874 2.606306 4.843971 0.000000 2.353865 5.440579 8.387483 2.724182 8.140923 2.171958 3.097688 3.728748 4.201905 4.734385 1.094625 4.379831 6.199302 5.469884 5.888885 7.575364 2.469171 3.094250 2.541909 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7.981251 9.569753 3.231762 6.233461 1.011656 6.648683 7.409261 4.932377 3.860816 5.024249 7.018723 8.003129 2.704481 2.529622 4.091061 2.148718 7.648887 6.161242 8.231569 7.432479 4.226810 6.042958 6.255543 7.792308 7.443924 8.320525 1.876431 4.674189 0.000000 9.552462 10.380213 2.532214 7.424700 1.015370 8.051233 8.432782 6.039351 5.209414 5.763875 8.452920 8.958299 3.361597 3.814636 4.542692 2.085501 9.038023 7.656584 9.332629 8.290312 5.762943 6.647302 7.673582 9.127401 8.282830 9.405250 3.463340 4.747934 1.706974 0.000000 0.4170013 0.2156284 0.1460140 -9.99438 -9.96266 -9.96150 -9.95990 -9.95925 -9.95817 -9.91946 -9.91201 -9.91105 -9.90945 -9.90928 -9.18436 -9.18243 -7.00978 -7.00787 -6.99627 -6.99599 -6.99434 -6.99405 -0.94934 -0.90470 -0.82228 -0.81316 -0.80896 -0.79251 -0.71571 -0.71431 -0.69201 -0.65339 -0.60044 -0.59783 -0.56738 -0.55868 -0.52933 -0.51599 -0.49006 -0.47787 -0.44751 -0.44415 -0.44213 -0.43018 -0.41538 -0.40323 -0.39457 -0.38971 -0.38551 -0.37626 -0.37297 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0.000000 6.671030 2.433691 6.682897 2.799059 7.453293 3.900924 2.209591 3.121270 4.360205 2.945369 5.187031 1.099162 5.100151 5.185158 4.078134 6.372222 3.893766 4.272497 3.103580 2.560946 4.950510 2.439271 5.584652 5.322492 0.000000 5.725808 2.432746 8.159372 2.799342 8.576548 3.241482 2.206487 3.752025 4.833244 4.191290 4.602035 1.100130 6.261462 5.963961 5.460231 7.654337 2.752483 3.658614 2.519264 3.109162 5.048846 3.880826 5.307269 4.717286 1.807026 0.000000 6.212560 8.321814 4.126329 4.615677 2.689102 4.921857 5.935680 3.439677 2.142101 3.908082 5.191211 6.568703 2.198192 1.096847 3.436456 2.864914 5.959094 4.411743 6.690301 6.077214 2.425167 5.001513 4.431808 6.028640 6.176772 6.825519 0.000000 8.323355 6.311908 2.446924 4.649348 4.022273 5.960331 4.973267 3.460913 3.904638 2.175997 6.586544 5.249293 2.155958 3.409864 1.095093 2.641413 6.723167 6.091719 6.010007 4.468987 4.997507 2.481040 6.169620 6.870532 4.488013 6.066916 4.335989 0.000000 8.213785 9.769503 3.243985 6.413269 1.016587 6.900206 7.597849 5.093461 4.016716 5.091850 7.169111 8.118059 2.694547 2.654638 4.096959 2.128486 7.925938 6.408904 8.451911 7.569597 4.455865 6.114958 6.350579 7.940614 7.539933 8.474794 2.035481 4.597920 0.000000 9.817754 10.525525 2.508217 7.600016 1.018819 8.304815 8.606080 6.205490 5.384971 5.822871 8.620845 9.034013 3.393243 3.980119 4.554339 2.065188 9.310506 7.908905 9.541030 8.410485 6.010385 6.702090 7.805723 9.292665 8.323570 9.515752 3.663153 4.646804 1.753769 0.000000 0.3912623 0.2097530 0.1398409 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 8778 NPrTT= 43154 LenC2= 7542 LenP2D= 24161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1531.17258877947 -1531.12390256764 0.048686211828 -1531.32318915423 -0.199286586585 -1531.26695755271 0.056231601514 -1531.43060319980 -0.163645647091 -1531.44795165577 -0.017348455968 -1531.44865125164 -0.000699595868 -1531.44895253676 -0.000301285120 -1531.44898197645 -0.000029439695 -1531.44898563123 -0.000003654776 -1531.44915196273 -0.000166331506 -1531.44915209938 -0.000000136650 -1531.44915205868 0.000000040704 -1531.44915226949 -0.000000210806 -1531.44915230137 -0.000000031884 -1531.44915230194 -0.000000000569 -1531.44915230203 -0.000000000087 -1531.44915230201 0.000000000016 -1531.44915230204 -0.000000000030 -1531.44915230 19 1.526933667780e+03 -6.117780351259e+03 1.805778880442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.11090510e-01 1.27505721e+00 -5.12432212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020320186 0.031712092 -0.012801429 0.020961996 -0.030966179 0.013007674 -0.025023632 -0.030880202 0.011650081 -0.018734216 0.000353238 -0.000136403 -0.007786070 0.005133721 -0.002485862 0.017644028 -0.006498655 -0.005724867 0.017165727 0.006292298 0.005716328 0.038202293 0.000654727 -0.000102033 -0.015399824 0.018237587 -0.005327609 -0.017664830 -0.017732140 0.005106827 -0.019115841 -0.016508105 0.016462926 -0.019292508 0.015966760 -0.016619426 -0.007237937 0.010546658 -0.004699261 0.018866476 0.004364702 -0.002044934 0.009022804 -0.008704756 0.003402506 -0.008131129 0.019883224 -0.005968768 0.006110691 -0.001989567 -0.001253478 -0.007073465 0.003329880 -0.000558593 0.005983492 0.002251902 0.001192007 -0.006957486 -0.003526485 0.000544599 0.007203993 0.002670660 -0.001047759 0.006813379 -0.002480447 0.001020033 -0.005231817 0.000542769 0.001040281 0.002573872 -0.003729401 0.002241331 -0.005297767 -0.000718555 -0.000927042 0.002513077 0.003724893 -0.002340096 -0.005690157 0.004187976 -0.001592829 -0.007351432 -0.000960769 0.000416401 0.006097101 0.001002965 -0.000623199 -0.003491003 -0.006160790 0.002452593 0.038202293 0.011761409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1531.46970797850 -1531.46976450711 -0.000056528613 -1531.46977852198 -0.000014014868 -1531.46977083593 0.000007686052 -1531.46977939816 -0.000008562232 -1531.46977964280 -0.000000244642 -1531.46977971355 -0.000000070741 -1531.46977971907 -0.000000005529 -1531.46977971918 -0.000000000111 -1531.46977971922 -0.000000000038 -1531.46977971927 -0.000000000049 -1531.46977972 11 1.525845549785e+03 -6.067810061162e+03 1.781476637545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701415 -100.699486 -18.725584 -14.054012 -14.019008 -10.002546 -9.972731 -9.971676 -9.971018 -9.967984 -9.966824 -9.927477 -9.920341 -9.918880 -9.916486 -9.914472 -9.180011 -9.178082 -7.005734 -7.003827 -6.992213 -6.991951 -6.990277 -6.990001 -0.938147 -0.900201 -0.823335 -0.791534 -0.789292 -0.776611 -0.710867 -0.709499 -0.687907 -0.654282 -0.602021 -0.597830 -0.563880 -0.559529 -0.526540 -0.510757 -0.494221 -0.473825 -0.447737 -0.445311 -0.442096 -0.424148 -0.409727 -0.399661 -0.389918 -0.388037 -0.375096 -0.370170 -0.366984 -0.362120 -0.353285 -0.348219 -0.336197 -0.333616 -0.309758 -0.278499 -0.269300 -0.266514 -0.264552 -0.263005 -0.242392 -0.223918 -0.199984 -0.192003 -0.068837 -0.053540 -0.046167 -0.032463 0.018125 0.041696 0.058041 0.059920 0.075731 0.082289 0.092167 0.099566 0.104356 0.104730 0.111912 0.119640 0.139401 0.144377 0.153872 0.155599 0.166918 0.170054 0.180052 0.191465 0.201414 0.205707 0.213469 0.220521 0.231642 0.232760 0.248581 0.255178 0.265850 0.271916 0.289156 0.293256 0.297169 0.313189 0.316785 0.328492 0.335029 0.336678 0.346221 0.358873 0.364281 0.368917 0.387275 0.389623 0.394967 0.400893 0.414965 0.424316 0.427284 0.434176 0.441630 0.444885 0.456029 0.467274 0.494728 0.510035 0.514347 0.528845 0.538620 0.570874 0.593845 0.612400 0.614568 0.628831 0.637532 0.661993 0.670203 0.698254 0.702436 0.705479 0.716111 0.735266 0.752575 0.785250 0.790672 0.813842 0.830759 0.857354 0.861798 0.873968 0.900067 0.906069 0.918016 0.939673 0.945970 0.972190 0.984419 1.002537 1.013258 1.031042 1.036984 1.050652 1.074517 1.097246 1.103234 1.115285 1.131979 1.156953 1.166889 1.222177 1.233455 1.302828 1.327435 1.382956 1.446704 1.476684 1.526655 1.703941 5.891534 5.892767 5.894773 5.897680 5.911046 5.913133 8.646285 8.662420 22.267443 22.464221 22.475150 22.503047 22.562005 22.563565 22.584468 22.602207 22.648925 22.734232 22.780206 31.458526 31.527880 41.567359 217.519812 217.538085 137.017148 137.017146 29.117862 22.047087 22.045932 15.958051 15.957657 15.957310 15.957656 15.958024 15.958040 15.954565 15.954239 15.953945 15.954193 15.954001 21.398425 21.398427 20.479897 20.479869 20.497466 20.497822 20.497475 20.497851 2.465304 1.792306 2.133557 1.751168 2.197383 2.278032 1.986142 1.847891 1.733971 1.995666 1.745591 1.665260 1.451432 1.639102 1.527136 1.126945 1.343225 1.341724 1.377988 1.301887 1.113134 1.267734 1.415813 1.399501 1.313730 1.255650 1.905854 1.208546 1.605656 1.640895 1.620363 1.393455 1.320222 1.850606 1.530637 1.767937 2.326110 2.285082 2.250134 2.069437 1.171901 1.969926 2.371653 1.657001 1.789850 1.670880 2.195863 2.514755 1.938052 1.341060 1.165747 1.138337 1.529891 1.179809 1.280734 1.345001 1.558790 1.507113 1.833707 1.274723 1.179492 1.335749 1.331902 1.323655 1.509114 1.257934 1.486235 1.615037 1.480745 1.657251 1.443152 1.460762 1.415698 1.152996 1.555621 1.416816 1.434618 1.524168 1.461106 1.634535 1.645084 1.614167 1.708007 1.500801 1.601374 1.560839 1.832274 2.047059 1.899492 2.388712 1.902892 2.371964 1.876768 2.082849 1.903121 2.141735 1.708791 1.941845 2.285701 1.710178 2.070977 2.855034 2.468307 1.780703 2.577292 1.951745 2.416441 2.441070 2.612141 3.247680 2.668935 2.933080 2.420732 2.055016 2.872343 2.878422 3.119388 2.763681 3.055489 2.642007 2.901562 2.555975 2.661369 2.510593 2.886080 2.869893 2.811279 2.764860 2.970168 2.986848 3.036449 3.049768 3.018811 3.021167 3.084567 2.979200 2.964688 3.031422 2.757126 2.756438 2.591329 2.895188 2.805323 2.929764 2.752509 2.719187 2.825819 2.746893 2.663045 2.847102 3.307003 2.895776 2.864003 2.995965 4.125110 5.106144 16.529434 16.523070 16.521160 16.527678 16.559283 16.561772 34.760832 34.769008 57.412586 57.408873 57.407433 57.406248 57.405345 57.379724 57.403318 57.385509 57.390354 57.400607 57.383168 80.073920 80.070244 105.844628 561.709408 561.729202 1.525845549785D+03 PT1483.200S Tue Jun 6 11:58:05 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 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.002278 -0.000742 -0.270258 -0.162614 -0.654529 -0.409384 -0.408179 0.504577 -0.405150 -0.367439 -0.636792 -0.636745 0.353971 -0.372473 -0.428384 0.144528 0.250824 0.256261 0.248730 0.259107 0.240911 0.245824 0.294948 0.271414 0.296755 0.269447 0.197300 0.280589 0.309191 0.330592 0.00000 -10.00255 -9.97273 -9.97168 -9.97102 -9.96798 -9.96682 -9.92748 -9.92034 -9.91888 -9.91649 -9.91447 -9.18001 -9.17808 -7.00573 -7.00383 -6.99221 -6.99195 -6.99028 -6.99000 -0.93815 -0.90020 -0.82334 -0.79153 -0.78929 -0.77661 -0.71087 -0.70950 -0.68791 -0.65428 -0.60202 -0.59783 -0.56388 -0.55953 -0.52654 -0.51076 -0.49422 -0.47383 -0.44774 -0.44531 -0.44210 -0.42415 -0.40973 -0.39966 -0.38992 -0.38804 -0.37510 -0.37017 -0.36698 -0.36212 -0.35328 -0.34822 -0.33620 -0.33362 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97400 1.01230 1.08216 0.92830 1.79755 1.78953 1.80027 0.22815 0.22876 0.22793 0.85256 0.75058 0.88711 0.86990 0.72424 0.93306 0.74383 1.22404 0.97401 1.01228 1.08242 0.92811 1.79729 1.78976 1.80029 0.22816 0.22873 0.22792 0.84938 0.75362 0.88749 0.86423 0.72790 0.93256 1.13251 0.85921 0.97150 0.85918 1.25108 1.08162 1.04453 0.40833 0.29803 0.37994 1.15910 0.83118 0.80593 0.73309 0.94044 0.95997 1.18776 0.03785 0.12545 0.38809 1.15912 0.83130 0.82364 0.73294 0.98377 0.99690 1.16130 0.23109 0.21849 0.50402 1.17432 0.81424 0.73466 0.63381 0.91498 0.82330 0.90143 0.18820 0.07325 0.13279 1.17432 0.81424 0.73470 0.63424 0.91610 0.82145 0.90183 0.18849 0.07170 0.13279 1.17442 0.81410 0.76845 0.30868 0.82602 0.93585 0.80193 -0.09427 -0.15462 0.15522 1.17430 0.81408 0.74434 0.53754 0.91877 0.90265 0.81948 0.07240 0.14105 0.25825 1.17430 0.81408 0.74459 0.54436 0.92496 0.90162 0.81496 0.05039 0.13110 0.25882 1.17449 0.81408 0.73642 0.77119 0.90702 0.76346 0.90843 0.24757 0.11112 0.15076 1.17448 0.81408 0.73623 0.77132 0.90428 0.76738 0.90798 0.24569 0.11191 0.15044 1.17431 0.81399 0.75136 0.44344 0.89058 0.90611 0.82470 -0.05807 -0.24386 0.18036 1.17439 0.81397 0.74926 0.57141 0.92402 0.91193 0.77232 0.10356 0.09805 0.23231 1.17440 0.81394 0.75307 0.59580 0.92951 0.92797 0.74628 0.09573 0.16055 0.20757 1.17456 0.81402 0.79198 0.22958 0.90935 0.82563 0.74346 0.13815 0.06777 0.15914 0.51348 0.23559 0.51253 0.23751 0.51345 0.23755 0.51228 0.23486 0.51786 0.24853 0.51744 0.24676 0.51093 0.19601 0.51052 0.21904 0.51066 0.19453 0.51060 0.22103 0.51942 0.28440 0.50842 0.21236 0.49591 0.19066 0.48805 0.17636 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.054282 -0.052025 -0.285936 -0.168858 -0.642568 -0.390980 -0.389855 0.464224 -0.382848 -0.359187 -0.584535 -0.583789 0.317086 -0.351228 -0.404814 0.146348 0.250931 0.249964 0.249001 0.252864 0.233619 0.235794 0.293057 0.270438 0.294805 0.268362 0.196178 0.279221 0.313432 0.335582 0.00000 5.61396295e-01 1.32971105e+00 -4.93847022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4269 3.3798 -1.2552 3.8775 -120.8066 -120.9894 -109.0234 -17.6641 6.5540 -1.9676 -3.8668 -4.0496 7.9164 -17.6641 6.5540 -1.9676 -202.2755 2.0586 4.0079 -133.6237 85.3873 -31.4043 -43.8128 -1.6754 -4.0668 5.9887 -6023.6573 -3236.4932 -249.2480 -433.3468 153.9715 -38.5603 -48.9495 -16.8911 -3.5147 -1751.0941 -1035.9286 -533.5557 -27.6525 17.9170 1.5272 0 -1531.4697797 4.763E-9 1.056E-4 -2.8748466,-3.0107824,5.885629,-13.1328471,4.8727461,-1.4628314 C01 [X(C11H14Cl2N2O1)] 0.5613963 1.3297111 -0.493847 @ 0.000024642 0.000039423 -0.000013010 0.000023090 -0.000035661 0.000011645 -0.000070669 0.000045974 0.000348971 0.000129456 -0.000001079 0.000032950 0.000031343 0.000092673 0.000172582 0.000035329 -0.000063019 0.000001342 0.000030932 0.000065674 -0.000027485 0.000020920 -0.000022830 0.000012507 -0.000119917 0.000057760 -0.000046907 -0.000083449 -0.000074121 0.000008256 -0.000016018 0.000005042 -0.000021445 -0.000015631 -0.000010904 0.000029729 0.000030470 0.000102121 0.000177865 0.000149391 0.000019915 0.000050733 0.000021517 0.000035468 -0.000001540 -0.000057123 -0.000220444 -0.000792036 0.000000210 0.000004438 0.000016722 -0.000004197 0.000031401 -0.000037064 0.000001056 -0.000004169 -0.000011150 0.000005534 -0.000026381 0.000031417 0.000001879 0.000005022 0.000001413 -0.000007115 -0.000005292 -0.000015034 -0.000034133 -0.000014021 -0.000002356 0.000015662 -0.000013449 0.000032619 -0.000033997 0.000013163 0.000001564 0.000015900 0.000014091 -0.000033320 -0.000023297 0.000026584 0.000027694 -0.000014230 -0.000016378 0.000007801 -0.000008947 -0.000026538 0.000016063 -0.000048610 -0.000024462 0.000019476 247.03649999999988 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000074894 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03649999999988 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1911.inp" -scrdir="/scratch/" chk=000074894-Freq.chk nprocshared=8 mem=31GB #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 000074894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000793 0.000106 0.194639 0.031140 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.658417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.0180818360 204 464 204 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03649999999988 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.379007 0.000000 9.592182 8.698129 0.000000 4.150142 4.150058 6.504179 0.000000 8.827263 9.658925 2.310817 6.606322 0.000000 2.804516 5.002620 7.574185 1.473695 7.287135 0.000000 5.014976 2.802607 7.157748 1.474431 7.653357 2.515264 0.000000 4.950883 4.962526 5.126327 1.409843 5.220747 2.515181 2.516163 0.000000 4.788912 6.329718 4.891007 2.474967 4.366913 2.921041 3.831970 1.429971 0.000000 6.321389 4.815092 4.234051 2.476729 4.934661 3.832576 2.924093 1.430972 2.444365 0.000000 1.890020 6.004694 8.051549 2.483092 7.617522 1.540768 3.383175 3.282559 3.431086 4.563485 0.000000 6.017602 1.889260 7.478458 2.484704 8.117010 3.383167 1.540708 3.285375 4.564952 3.436586 4.605098 0.000000 7.196521 7.220823 2.426585 4.292743 2.473911 5.214804 5.216299 2.882901 2.464534 2.463572 5.707989 5.710641 0.000000 6.024725 7.307943 3.734812 3.759566 2.961673 4.326831 4.983663 2.467670 1.405968 2.811962 4.737171 5.606031 1.418505 0.000000 7.289061 6.052490 2.831974 3.756976 3.746272 4.979707 4.326109 2.464728 2.809715 1.402144 5.600598 4.738714 1.418505 2.425775 0.000000 8.557677 8.503235 1.272430 5.791211 1.389067 6.697657 6.661258 4.381644 3.870904 3.805499 7.131136 7.081069 1.500978 2.590257 2.495465 0.000000 2.975685 4.584998 8.482461 2.111722 8.295721 1.104110 2.570526 3.381184 3.951206 4.560070 2.169251 3.156541 6.169443 5.348255 5.806272 7.660214 0.000000 2.934668 5.716656 7.444358 2.134914 6.896017 1.104196 3.370748 2.711619 2.653739 4.098703 2.181337 3.953523 5.043415 3.984941 5.054116 6.465460 1.769808 0.000000 4.605041 2.960444 8.170892 2.111513 8.571899 2.569783 1.104181 3.381277 4.558089 3.953797 3.156268 2.168690 6.170498 5.809195 5.347224 7.633642 2.308195 3.587590 0.000000 5.727405 2.944603 6.755723 2.135412 7.505481 3.370726 1.103982 2.712700 4.098636 2.656691 3.953418 2.181175 5.046291 5.058961 3.985504 6.406164 3.588203 4.231575 1.770083 0.000000 3.951609 6.792872 5.846769 2.734210 5.000913 2.582159 4.203980 2.200213 1.093624 3.448970 2.928371 4.982597 3.438684 2.151700 3.902822 4.739653 3.621488 2.063574 4.727031 4.657957 0.000000 6.791851 3.984949 4.843088 2.736505 5.871045 4.205451 2.586001 2.201073 3.448824 1.093686 4.981603 2.936069 3.437754 3.905125 2.148881 4.644260 4.730492 4.659202 3.625055 2.066136 4.376944 0.000000 2.434135 6.649664 7.394435 2.785990 6.823356 2.208989 3.885868 3.106599 2.936128 4.342763 1.099192 5.175537 5.088891 4.072569 5.166035 6.428824 3.103809 2.568556 3.879336 4.253369 2.436324 4.930801 0.000000 2.433309 5.715641 8.516294 2.808475 8.303557 2.206971 3.250602 3.764513 4.199774 4.849504 1.100024 4.607300 6.277484 5.474830 5.977857 7.702562 2.512878 3.108717 2.756387 3.672322 3.882898 5.064722 1.806601 0.000000 6.671030 2.433690 6.682897 2.799059 7.453293 3.900923 2.209591 3.121270 4.360205 2.945369 5.187031 1.099162 5.100150 5.185158 4.078134 6.372223 3.893766 4.272496 3.103580 2.560945 4.950511 2.439272 5.584652 5.322492 0.000000 5.725809 2.432746 8.159372 2.799342 8.576548 3.241482 2.206487 3.752026 4.833244 4.191290 4.602035 1.100130 6.261462 5.963961 5.460231 7.654337 2.752483 3.658614 2.519264 3.109162 5.048846 3.880826 5.307269 4.717286 1.807026 0.000000 6.212560 8.321814 4.126329 4.615677 2.689102 4.921857 5.935681 3.439676 2.142101 3.908082 5.191212 6.568703 2.198192 1.096848 3.436457 2.864914 5.959094 4.411742 6.690301 6.077215 2.425167 5.001513 4.431807 6.028640 6.176772 6.825519 0.000000 8.323356 6.311908 2.446924 4.649348 4.022273 5.960331 4.973268 3.460913 3.904638 2.175997 6.586545 5.249293 2.155958 3.409864 1.095094 2.641413 6.723167 6.091719 6.010007 4.468987 4.997508 2.481040 6.169621 6.870532 4.488013 6.066917 4.335989 0.000000 8.213785 9.769502 3.243985 6.413270 1.016587 6.900206 7.597850 5.093461 4.016716 5.091850 7.169112 8.118059 2.694547 2.654638 4.096959 2.128486 7.925938 6.408904 8.451911 7.569597 4.455866 6.114958 6.350579 7.940614 7.539933 8.474795 2.035481 4.597920 0.000000 9.817754 10.525525 2.508217 7.600017 1.018819 8.304815 8.606081 6.205490 5.384971 5.822871 8.620846 9.034014 3.393243 3.980120 4.554340 2.065188 9.310506 7.908905 9.541030 8.410486 6.010386 6.702090 7.805723 9.292665 8.323570 9.515753 3.663153 4.646804 1.753769 0.000000 C11H14Cl2N2O 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 0 247.03649999999988 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,13,8,16,1,2,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:30ClClO1NNCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s8;s8;s1s6;s2s7;;s9s13;s10s13;s3s5s13;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3912623 0.2097530 0.1398409 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= 8778 NPrTT= 43154 LenC2= 7542 LenP2D= 24161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1531.20348241410 -1530.55196357774 0.651518836359 -1531.21129953721 -0.659335959470 -1531.44608915164 -0.234789614434 -1531.45274384850 -0.006654696856 -1531.46831115953 -0.015567311027 -1531.46964185272 -0.001330693189 -1531.46972959623 -0.000087743519 -1531.46974255075 -0.000012954520 -1531.46975388301 -0.000011332259 -1531.46976992886 -0.000016045851 -1531.46977504136 -0.000005112501 -1531.46977890459 -0.000003863230 -1531.46977911303 -0.000000208438 -1531.46977897427 0.000000138759 -1531.46977919952 -0.000000225242 -1531.46977921642 -0.000000016903 -1531.46977921715 -0.000000000734 -1531.46977921718 -0.000000000025 -1531.46977921718 -0.000000000007 -1531.46977922 20 1.525845540428e+03 -6.067810003509e+03 1.781476602027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 5.43D+02 1.94D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 1.49D+02 2.76D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 5.76D-01 9.04D-02. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 3.20D-04 1.58D-03. 65 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 5.62D-08 2.64D-05. 6 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 5.95D-12 3.37D-07. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 2.25D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.351 0.699 175.333 0.548 20.507 87.005 413.688 -11.806 329.477 -3.709 66.030 145.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.800S Tue Jun 6 12:01:06 2017 -100.70142 -100.69949 -18.72558 -14.05401 -14.01901 -10.00255 -9.97273 -9.97168 -9.97102 -9.96798 -9.96682 -9.92748 -9.92034 -9.91888 -9.91649 -9.91447 -9.18001 -9.17808 -7.00573 -7.00383 -6.99221 -6.99195 -6.99028 -6.99000 -0.93815 -0.90020 -0.82334 -0.79153 -0.78929 -0.77661 -0.71087 -0.70950 -0.68791 -0.65428 -0.60202 -0.59783 -0.56388 -0.55953 -0.52654 -0.51076 -0.49422 -0.47383 -0.44774 -0.44531 -0.44210 -0.42415 -0.40973 -0.39966 -0.38992 -0.38804 -0.37510 -0.37017 -0.36698 -0.36212 -0.35328 -0.34822 -0.33620 -0.33362 -0.30976 -0.27850 -0.26930 -0.26651 -0.26455 -0.26301 -0.24239 -0.22392 -0.19998 -0.19200 -0.06884 -0.05354 -0.04617 -0.03246 0.01812 0.04170 0.05804 0.05992 0.07573 0.08228 0.09217 0.09957 0.10436 0.10473 0.11191 0.11964 0.13940 0.14438 0.15387 0.15560 0.16692 0.17005 0.18005 0.19147 0.20141 0.20571 0.21347 0.22052 0.23164 0.23276 0.24858 0.25518 0.26585 0.27192 0.28915 0.29325 0.29717 0.31319 0.31679 0.32849 0.33503 0.33668 0.34622 0.35887 0.36428 0.36892 0.38727 0.38962 0.39497 0.40089 0.41496 0.42431 0.42728 0.43417 0.44163 0.44489 0.45603 0.46727 0.49473 0.51004 0.51435 0.52885 0.53862 0.57087 0.59384 0.61240 0.61457 0.62883 0.63753 0.66199 0.67020 0.69825 0.70243 0.70548 0.71611 0.73527 0.75258 0.78525 0.79067 0.81384 0.83076 0.85735 0.86180 0.87397 0.90007 0.90607 0.91802 0.93967 0.94597 0.97219 0.98442 1.00254 1.01326 1.03104 1.03698 1.05065 1.07452 1.09724 1.10323 1.11528 1.13198 1.15695 1.16689 1.22218 1.23345 1.30283 1.32744 1.38295 1.44670 1.47668 1.52665 1.70394 5.89153 5.89277 5.89477 5.89768 5.91105 5.91313 8.64628 8.66242 22.26744 22.46422 22.47515 22.50305 22.56201 22.56357 22.58447 22.60221 22.64892 22.73423 22.78021 31.45853 31.52788 41.56736 217.51981 217.53809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.054279 -0.052026 -0.285935 -0.168841 -0.642567 -0.391005 -0.389867 0.464211 -0.382850 -0.359177 -0.584527 -0.583788 0.317084 -0.351214 -0.404827 0.146348 0.250934 0.249971 0.249005 0.252868 0.233619 0.235790 0.293057 0.270435 0.294805 0.268362 0.196177 0.279224 0.313432 0.335582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N C C C C C C C C C C C -0.054279 -0.052026 -0.285935 -0.168841 0.006447 0.109900 0.112005 0.464211 -0.149231 -0.123387 -0.021035 -0.020621 0.317084 -0.155037 -0.125602 0.146348 0.00000 -5.44976991e-01 1.33325131e+00 5.02634710e-01 2.42351467e+02 6.99062553e-01 1.75332524e+02 5.47928623e-01 2.05066951e+01 8.70054125e+01 -18.5623 -3.7885 -0.0022 -0.0021 -0.0016 1.6428 10.3322 30.9396 36.0497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5541 30.9248 36.0353 41.5919 57.6252 91.0220 123.0668 134.0559 168.8904 202.1134 213.0837 243.8423 249.6595 307.0993 318.3656 373.2652 401.1180 446.6735 453.6555 476.3622 505.8667 537.2654 563.0987 572.1731 633.1239 653.4126 688.9378 690.3530 701.2821 755.6420 781.0520 786.5801 792.8953 805.1500 841.9247 930.9656 953.9748 994.3736 996.2635 1000.2505 1035.5088 1036.2452 1041.4060 1042.9920 1120.7044 1127.3424 1146.2814 1185.7267 1216.0832 1223.2860 1258.9603 1259.3181 1280.0397 1294.7351 1320.8689 1353.8804 1355.9545 1358.6794 1374.8805 1392.0196 1436.1147 1460.8635 1461.0669 1485.9869 1505.4988 1520.0113 1549.3527 1588.0043 1625.0150 1632.6238 3017.2373 3022.2649 3064.1809 3064.8140 3073.0319 3078.6403 3119.4181 3147.3885 3149.2614 3149.5879 3160.9942 3168.2409 3534.9640 3688.3011 4.4526 13.6000 9.9845 9.0631 3.7270 3.6861 3.5396 2.5436 4.8605 13.0086 4.3327 4.3245 4.4918 4.0049 4.2495 4.6938 2.3093 2.3267 1.7148 3.7979 2.2249 4.2121 4.2505 1.2818 7.0889 5.3711 3.5536 4.0951 4.9900 4.1307 4.7889 1.1470 1.1596 1.4098 1.6486 1.4091 2.9285 1.4168 2.8717 1.4270 4.1808 2.1556 2.1271 2.0167 1.5915 2.2116 1.4937 1.5907 1.3076 1.7658 1.1621 1.1572 1.3342 1.1837 1.3502 1.5600 1.8281 1.6812 5.3148 1.8770 3.6090 1.0969 1.0974 1.0910 1.1298 2.5352 5.7268 2.6343 3.6631 2.3628 1.0601 1.0609 1.0576 1.0580 1.1026 1.1036 1.0882 1.0914 1.1085 1.1107 1.0934 1.0958 1.0447 1.1037 0.0009 0.0077 0.0076 0.0092 0.0073 0.0180 0.0316 0.0269 0.0817 0.3131 0.1159 0.1515 0.1650 0.2225 0.2538 0.3853 0.2189 0.2735 0.2079 0.5078 0.3354 0.7164 0.7941 0.2473 1.6742 1.3511 0.9938 1.1499 1.4459 1.3896 1.7212 0.4181 0.4295 0.5385 0.6885 0.7196 1.5702 0.8254 1.6794 0.8412 2.6413 1.3638 1.3592 1.2926 1.1777 1.6560 1.1564 1.3177 1.1394 1.5569 1.0852 1.0812 1.2880 1.1691 1.3879 1.6848 1.9804 1.8285 5.9192 2.1430 4.3854 1.3792 1.3802 1.4194 1.5088 3.4510 8.0996 3.9140 5.6991 3.7106 5.6863 5.7093 5.8507 5.8552 6.1351 6.1629 6.2389 6.3697 6.4772 6.4915 6.4367 6.4804 7.6914 8.8465 16.0660 1.0737 1.1256 1.9014 0.5985 0.8590 1.2003 1.5845 7.4537 1.6081 1.1949 14.7731 2.1758 4.9621 0.5196 13.0406 18.3876 20.5996 53.4573 11.8201 98.6767 32.9241 10.0641 53.6127 5.5317 43.2729 80.9784 27.6721 63.5106 38.8779 2.3847 3.3442 12.0104 11.0320 42.8727 0.6385 27.2482 1.4944 0.5870 4.2382 0.7037 0.1183 5.4135 0.0756 33.6596 14.3621 11.7669 71.6366 61.7470 34.2340 17.6627 13.0711 47.9613 6.0078 3.7144 160.6609 269.0781 9.4744 40.2215 131.3611 16.4863 8.1372 12.6101 27.2613 0.2514 174.9833 66.9638 133.0410 248.7370 297.2316 23.4002 15.7701 10.2560 18.7460 10.1533 8.2911 26.7307 5.7326 6.2207 14.8597 22.0150 11.9020 44.7871 29.6535 17 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