Gaussian 09 GINC-KIMIK2066 CBGUSER 000092304 EM64L-G09RevD.01 20-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 404.93316099999987 0 1 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31414.inp" -scrdir="/scratch/" chk=000092304.chk nprocshared=4 mem=3GB #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 000092304 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 5 6 7 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 13 14 22 23 6 7 8 9 10 11 12 13 15 14 16 17 24 25 18 19 20 26 21 27 28 29 30 22 31 23 32 22 33 23 34 1.7249 1.7251 1.7211 1.7212 1.6203 1.6169 1.6216 1.5034 1.3634 1.3692 1.4173 1.3949 1.395 1.3918 1.3922 1.5138 1.0938 1.0938 1.3949 1.3949 1.3952 1.0835 1.3951 1.0833 1.0936 1.095 1.0951 1.395 1.088 1.3949 1.088 1.395 1.0871 1.395 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|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 A52 A53 A54 A55 A56 A57 6 6 6 7 7 8 5 5 5 6 6 13 7 7 14 8 8 8 17 17 24 1 1 10 2 2 11 10 10 20 11 11 21 12 12 12 28 28 29 13 13 22 14 14 23 15 15 22 16 16 23 3 3 18 4 4 19 5 5 5 5 5 5 6 7 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 9 8 9 9 10 11 12 13 15 15 14 16 16 17 24 25 24 25 25 10 18 18 11 19 19 20 26 26 21 27 27 28 29 30 29 30 30 22 31 31 23 32 32 22 33 33 23 34 34 18 20 20 19 21 21 102.4353 104.594 114.2728 104.6481 114.3723 115.1198 125.1933 125.0227 120.3512 121.2308 118.761 120.0082 121.0232 118.5556 120.4212 109.011 109.6806 109.6766 109.8772 109.8865 108.6981 120.9458 119.0549 119.9992 121.156 119.0474 119.7966 119.9976 123.0786 116.923 119.7934 123.2839 116.9219 110.9506 110.5903 110.5915 108.843 108.8427 106.9107 119.9969 120.07 119.9331 119.9942 120.0777 119.9281 119.983 119.236 120.781 119.9762 119.2443 120.7794 120.0217 119.9632 120.0151 120.0232 119.9583 120.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 6 6 15 15 6 6 13 13 7 7 16 16 7 7 14 14 8 8 8 24 24 24 25 25 25 1 1 10 10 2 2 11 11 10 10 26 26 11 11 27 27 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 10 10 11 11 11 12 12 12 13 15 14 16 17 24 25 1 18 1 18 20 26 20 26 2 19 2 19 21 27 21 27 28 29 30 28 29 30 28 29 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 19 -175.738 -66.7722 59.9988 175.8047 66.88 -59.9981 -53.7521 53.5882 -179.9968 179.9782 0.001 179.9768 -0.0046 -179.9984 -59.6561 59.6505 0.0466 179.9958 -179.9766 -0.0273 179.9874 0.3314 0.0099 -179.646 0.0437 179.9978 -179.9753 -0.0212 179.9873 -0.364 0.0058 179.6545 -179.9911 -59.1086 59.126 59.7878 -179.3297 -61.0952 -59.7692 61.1133 179.3479 179.9713 -0.0435 0.0212 -179.9937 179.9653 -0.0354 0.0103 -179.9905 0.0137 -179.9069 179.6903 -0.2303 0.0204 179.9297 -179.6502 0.2591 179.9506 0.0024 -0.0346 -179.9827 179.9563 0.0158 -0.0429 -179.9834 -179.968 -0.0198 -0.0487 179.8995 -179.9717 -0.0312 0.1203 -179.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 16290 NPrTT= 79117 LenC2= 12601 LenP2D= 37414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.71D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00583 0.00840 0.01463 0.02139 0.02149 0.02154 0.02155 0.02155 0.02156 0.02156 0.02156 0.02159 0.02160 0.02166 0.02166 0.02169 0.02178 0.02181 0.02185 0.02272 0.02289 0.02355 0.03132 0.03157 0.05380 0.05670 0.05727 0.05878 0.11029 0.11808 0.12596 0.12961 0.13444 0.15578 0.15987 0.16000 0.16000 0.16000 0.16003 0.16007 0.16021 0.16119 0.16503 0.17176 0.20337 0.21758 0.22208 0.22378 0.22678 0.23503 0.24582 0.24617 0.24962 0.24977 0.25000 0.25004 0.25045 0.25471 0.25690 0.28422 0.31001 0.31590 0.32828 0.33043 0.33462 0.34236 0.34317 0.34331 0.34380 0.34529 0.34970 0.35046 0.35161 0.35195 0.35574 0.35587 0.36571 0.42429 0.42629 0.42679 0.43283 0.44282 0.46318 0.46452 0.46470 0.46494 0.46635 0.46701 0.47075 0.47739 0.47800 0.51748 0.52105 0.56571 0.72878 RFO step: Lambda=-8.80143086D-08. 1 2 0.00090327 0.00000054 0.00000019 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A52 A53 A54 A55 A56 A57 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 D67 D68 D69 D70 D71 D72 D73 3.42287 3.42285 3.43628 3.43629 3.29614 3.29602 3.22617 2.99031 2.67189 2.67189 2.86054 2.67423 2.67325 2.67422 2.67327 2.87839 2.08750 2.08749 2.66054 2.66053 2.66590 2.06763 2.66592 2.06765 2.08979 2.08386 2.08386 2.66160 2.06461 2.66160 2.06461 2.66102 2.06552 2.66101 2.06552 1.61229 1.86044 2.05709 1.86017 2.05726 1.97530 2.13878 2.13888 2.11225 2.04945 2.14389 2.08782 2.04925 2.14407 2.08783 1.83565 1.89089 1.89090 1.96529 1.96529 1.91165 2.09399 2.07711 2.11208 2.09393 2.07718 2.11207 2.09525 2.08668 2.10121 2.09523 2.08675 2.10115 1.90687 1.93656 1.93657 1.89291 1.89291 1.89699 2.06396 2.10244 2.11677 2.06398 2.10244 2.11676 2.07871 2.09917 2.10528 2.07872 2.09915 2.10529 2.07038 2.08435 2.12846 2.07037 2.08437 2.12844 2.90436 -1.49243 0.74975 -2.90639 1.49015 -0.75191 -0.85254 0.85256 -3.14158 2.42086 -0.78951 -2.42176 0.78854 3.14120 -1.03664 1.03586 -0.07043 3.06898 3.13763 -0.00614 -3.07676 0.07576 -0.00540 -3.13606 0.07059 -3.06909 -3.13739 0.00611 3.07685 -0.07545 0.00541 3.13630 3.14149 -1.05551 1.05529 1.08585 -3.11115 -1.00035 -1.08605 1.00014 3.11094 -3.13254 0.00495 0.01122 -3.13448 3.13230 -0.00515 -0.01118 3.13455 0.01142 -3.13633 -3.14119 -0.00575 -0.01141 3.13637 3.14097 0.00557 3.13669 -0.00502 -0.00076 3.14071 -3.13669 0.00500 0.00072 -3.14076 3.13524 -0.00623 -0.00017 3.14153 -3.13526 0.00623 0.00012 -3.14158 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00007 -0.00009 0.00006 -0.00005 -0.00006 0.00009 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00016 -0.00016 0.00014 0.00014 0.00001 -0.00001 0.00002 0.00002 0.00018 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00004 0.00001 0.00004 0.00001 0.00000 0.00005 -0.00007 0.00005 -0.00007 0.00005 -0.00018 -0.00019 0.00014 0.00008 -0.00009 0.00001 0.00007 -0.00008 0.00002 -0.00006 -0.00008 -0.00007 0.00006 0.00007 0.00007 0.00002 0.00005 -0.00007 0.00002 0.00006 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0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00006 -0.00010 0.00008 0.00010 -0.00005 0.00001 0.00006 -0.00015 0.00002 -0.00006 0.00009 -0.00004 0.00019 -0.00015 -0.00005 -0.00006 -0.00005 -0.00008 0.00005 0.00004 0.00009 -0.00006 0.00002 0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00008 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00011 0.00018 0.00017 0.00015 0.00026 0.00018 0.00021 0.00014 0.00017 -0.00066 -0.00079 0.00026 0.00053 0.00003 0.00003 0.00006 -0.00029 -0.00004 -0.00017 0.00008 0.00007 0.00004 -0.00006 -0.00009 0.00006 0.00018 -0.00020 -0.00008 -0.00015 -0.00024 0.00011 0.00003 0.00002 0.00002 0.00004 0.00010 0.00009 0.00011 -0.00009 -0.00010 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-0.00004 0.00002 0.00006 -0.00009 0.00003 0.00005 -0.00008 0.00060 0.00073 0.00078 -0.00025 -0.00021 -0.00033 0.00016 0.00013 0.00014 -0.00089 -0.00096 0.00071 0.00089 0.00005 0.00005 0.00007 -0.00017 0.00002 -0.00011 0.00009 0.00005 0.00002 -0.00002 -0.00005 -0.00001 0.00012 -0.00019 -0.00006 -0.00012 -0.00022 0.00004 -0.00005 0.00002 -0.00001 0.00005 0.00019 0.00016 0.00023 -0.00019 -0.00022 -0.00015 0.00011 0.00003 -0.00009 -0.00016 0.00017 0.00019 0.00004 0.00006 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00009 0.00007 0.00001 0.00003 0.00008 0.00010 -0.00001 0.00000 -0.00003 -0.00002 0.00006 0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 3.42281 3.42279 3.43603 3.43603 3.29641 3.29634 3.22599 2.99037 2.67186 2.67185 2.86092 2.67423 2.67330 2.67426 2.67328 2.87833 2.08747 2.08748 2.66053 2.66052 2.66585 2.06764 2.66585 2.06766 2.08981 2.08384 2.08384 2.66160 2.06463 2.66160 2.06463 2.66109 2.06552 2.66108 2.06552 1.61223 1.86039 2.05711 1.86032 2.05714 1.97536 2.13866 2.13854 2.11240 2.04947 2.14389 2.08779 2.04951 2.14384 2.08780 1.83552 1.89076 1.89074 1.96541 1.96540 1.91180 2.09395 2.07718 2.11205 2.09397 2.07718 2.11203 2.09530 2.08657 2.10126 2.09529 2.08660 2.10124 1.90687 1.93655 1.93655 1.89290 1.89289 1.89706 2.06406 2.10242 2.11670 2.06408 2.10242 2.11668 2.07872 2.09921 2.10524 2.07873 2.09919 2.10525 2.07040 2.08441 2.12837 2.07040 2.08442 2.12836 2.90496 -1.49170 0.75053 -2.90665 1.48995 -0.75224 -0.85237 0.85269 -3.14144 2.41997 -0.79047 -2.42104 0.78942 3.14125 -1.03660 1.03593 -0.07061 3.06900 3.13752 -0.00605 -3.07671 0.07578 -0.00542 -3.13611 0.07058 -3.06898 -3.13758 0.00605 3.07672 -0.07567 0.00545 3.13625 3.14150 -1.05552 1.05535 1.08603 -3.11098 -1.00012 -1.08625 0.99992 3.11078 -3.13243 0.00498 0.01112 -3.13465 3.13247 -0.00496 -0.01114 3.13461 0.01138 -3.13635 -3.14121 -0.00575 -0.01142 3.13635 3.14106 0.00564 3.13670 -0.00499 -0.00068 3.14082 -3.13670 0.00500 0.00070 -3.14078 3.13530 -0.00620 -0.00013 3.14156 -3.13526 0.00622 0.00013 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.002982 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.535797e-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 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 5 6 7 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 13 14 22 23 6 7 8 9 10 11 12 13 15 14 16 17 24 25 18 19 20 26 21 27 28 29 30 22 31 23 32 22 33 23 34 1.8113 1.8113 1.8184 1.8184 1.7442 1.7442 1.7072 1.5824 1.4139 1.4139 1.5137 1.4151 1.4146 1.4151 1.4146 1.5232 1.1047 1.1047 1.4079 1.4079 1.4107 1.0941 1.4107 1.0942 1.1059 1.1027 1.1027 1.4085 1.0925 1.4085 1.0925 1.4082 1.093 1.4081 1.093 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 A57 6 6 6 7 7 8 5 5 5 6 6 13 7 7 14 8 8 8 17 17 24 1 1 10 2 2 11 10 10 20 11 11 21 12 12 12 28 28 29 13 13 22 14 14 23 15 15 22 16 16 23 3 3 18 4 4 19 5 5 5 5 5 5 6 7 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 9 8 9 9 10 11 12 13 15 15 14 16 16 17 24 25 24 25 25 10 18 18 11 19 19 20 26 26 21 27 27 28 29 30 29 30 30 22 31 31 23 32 32 22 33 33 23 34 34 18 20 20 19 21 21 92.3775 106.5953 117.8628 106.58 117.8723 113.1763 122.5429 122.5489 121.0228 117.4246 122.8359 119.6232 117.4136 122.8463 119.624 105.175 108.3402 108.3407 112.603 112.6028 109.5293 119.9768 119.0096 121.0135 119.9734 119.0136 121.0129 120.049 119.5577 120.3903 120.0478 119.5622 120.3872 109.2557 110.9565 110.9574 108.456 108.4557 108.6897 118.2564 120.4612 121.282 118.2575 120.4608 121.2813 119.1013 120.2738 120.6239 119.1022 120.2725 120.6244 118.624 119.4243 121.9518 118.6237 119.4255 121.9508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 6 6 15 15 6 6 13 13 7 7 16 16 7 7 14 14 8 8 8 24 24 24 25 25 25 1 1 10 10 2 2 11 11 10 10 26 26 11 11 27 27 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 10 10 11 11 11 12 12 12 13 15 14 16 17 24 25 1 18 1 18 20 26 20 26 2 19 2 19 21 27 21 27 28 29 30 28 29 30 28 29 30 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 166.4075 -85.5099 42.9574 -166.5241 85.3795 -43.0815 -48.8468 48.848 -179.9994 138.7052 -45.2353 -138.7564 45.1797 179.9775 -59.3952 59.3503 -4.0355 175.8394 179.7731 -0.352 -176.2854 4.3406 -0.3091 -179.6831 4.0445 -175.8461 -179.7594 0.35 176.2903 -4.3229 0.31 179.6968 179.9939 -60.4762 60.4637 62.2144 -178.2556 -57.3157 -62.2262 57.3038 178.2437 -179.4814 0.2835 0.6426 -179.5926 179.4677 -0.2951 -0.6407 179.5965 0.6542 -179.6984 -179.9771 -0.3297 -0.6539 179.7008 179.9644 0.3192 179.7191 -0.2875 -0.0437 179.9497 -179.7193 0.2867 0.0414 -179.9525 179.6362 -0.3572 -0.01 179.9967 -179.637 0.3569 0.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.93316099999987 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496101 0.000000 5.386379 10.874979 0.000000 10.874106 5.386468 13.737800 0.000000 4.609584 4.606874 6.916531 6.910900 0.000000 3.005194 5.042989 5.873949 8.316668 1.620258 0.000000 5.041504 3.005244 8.317163 5.874029 1.616944 2.523500 0.000000 5.316373 5.313826 6.962607 6.958695 1.621556 2.564895 2.563210 0.000000 5.466348 5.464759 7.038064 7.031620 1.503360 2.624496 2.623137 2.638044 0.000000 2.719487 6.386706 4.510818 9.536727 2.651475 1.363378 3.850865 3.201058 3.276781 0.000000 6.391213 2.719766 9.542308 4.505038 2.651515 3.856327 1.369237 3.201411 3.276627 5.145000 0.000000 5.220616 5.217433 7.289724 7.287045 2.638333 3.037592 3.035724 1.417306 3.941360 3.650942 3.651522 0.000000 1.724915 7.049504 4.000406 10.714040 3.931605 2.403461 4.890986 4.464203 4.584503 1.394897 6.242894 4.632161 0.000000 7.048771 1.725059 10.714427 4.000478 3.927046 4.891317 2.403356 4.460922 4.580599 6.237505 1.391766 4.629162 7.191200 0.000000 4.012474 7.310302 4.000036 9.743828 2.970136 2.373838 4.487886 3.160096 3.170793 1.395012 5.615944 3.887390 2.416231 6.867784 0.000000 7.308669 4.012497 9.743789 4.000035 2.964403 4.486741 2.373875 3.156236 3.165074 5.610237 1.392159 3.884718 6.866920 2.416050 5.746300 0.000000 6.445499 6.442829 7.715440 7.714144 3.932442 4.415230 4.414238 2.387119 5.012164 4.768358 4.768927 1.513846 5.703251 5.701320 4.682267 4.680958 0.000000 2.694091 8.441139 2.703771 11.942748 5.067233 3.670257 6.190907 5.417882 5.533020 2.416032 7.519705 5.600948 1.394907 8.531247 2.790012 8.023831 6.442719 0.000000 8.440418 2.694121 11.942983 2.703846 5.062128 6.190986 3.670202 5.413987 5.528174 7.514191 2.410856 5.597526 8.531138 1.394911 8.024415 2.789870 6.440365 9.850300 0.000000 4.514937 8.660390 2.702997 11.080841 4.363839 3.651186 5.877891 4.405817 4.433187 2.416341 7.008159 5.002556 2.790167 8.260706 1.395173 7.088726 5.559135 2.416352 9.415075 0.000000 8.658870 4.514998 11.080595 2.703101 4.358012 5.876753 3.651178 4.401688 4.426772 7.002390 2.411308 4.999702 8.259812 2.790085 7.088447 1.395086 5.557664 9.414408 2.416322 8.405700 0.000000 3.995183 9.159894 1.721059 12.108834 5.241021 4.152924 6.606018 5.393830 5.470907 2.789759 7.849476 5.757930 2.416066 9.002377 2.416138 8.119595 6.379354 1.394969 10.244879 1.394982 9.478648 0.000000 9.158724 3.995129 12.108732 1.721222 5.235323 6.605406 4.152841 5.389500 5.465049 7.843706 2.783816 5.754437 9.001802 2.415941 8.119639 2.416004 6.377054 10.244468 1.394859 9.478877 1.395010 10.457300 0.000000 5.500448 4.321092 8.224367 6.571069 2.889449 3.401679 2.659351 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6.631823 3.435707 5.292564 1.094155 6.349678 7.739127 3.934012 6.617637 2.179217 7.706935 3.427087 5.079142 5.819373 4.468441 0.000000 5.183536 5.184070 9.369500 9.363635 4.923900 5.284737 5.284543 3.389986 6.136794 5.930616 5.928328 2.157317 5.959969 5.957841 6.962915 6.959016 1.105869 7.004562 7.000957 7.872341 7.867280 7.874388 7.869485 2.546511 2.546581 7.240949 7.237289 0.000000 5.044792 6.051292 8.220527 9.640392 4.297507 4.775243 5.226295 2.658170 5.198668 5.131391 5.972111 2.176596 5.288159 6.391746 5.902238 6.748535 1.102729 6.170845 7.473952 6.696310 7.773901 6.801321 8.081503 3.112158 2.539983 6.147596 6.763907 1.791946 0.000000 6.050457 5.047957 9.644413 8.215605 4.297674 5.226580 4.775574 2.658077 5.198724 5.973824 5.129764 2.176609 6.392919 5.287714 6.751758 5.898137 1.102732 7.476121 6.168885 7.777821 6.691223 8.084907 6.797234 2.540076 3.112160 6.767235 6.143115 1.791944 1.792025 0.000000 2.911903 8.927469 2.922940 13.080556 6.072135 4.591974 7.065013 6.298830 6.730038 3.447199 8.464863 6.271995 2.176104 9.335992 3.932433 9.174817 7.031926 1.092546 10.723282 3.454598 10.582601 2.185281 11.263949 6.978386 5.294216 5.026534 8.743290 7.320969 6.606374 8.010625 0.000000 8.928135 2.911980 13.079792 2.922929 6.072340 7.064368 4.591828 6.297720 6.731836 8.464221 3.447180 6.269187 9.335819 2.176094 9.173675 3.932431 7.029666 10.723013 1.092545 10.581478 3.454582 11.263223 2.185277 5.290725 6.974804 8.741703 5.026546 7.317600 8.008845 6.605221 11.450345 0.000000 5.724821 9.534449 2.929761 11.886550 5.338211 4.654601 6.722244 6.161720 4.856325 3.439731 7.785733 7.099204 3.913557 9.088319 2.177060 7.799181 7.944397 3.450612 10.237192 1.093024 9.103487 2.178459 10.218677 7.814356 6.648285 2.515283 6.935323 8.747927 7.461453 8.509961 4.355191 11.224861 0.000000 9.536619 5.724814 11.887053 2.929795 5.338183 6.723880 4.654719 6.158360 4.857786 7.786984 3.439727 7.095014 9.089808 3.913559 7.799824 2.177055 7.939097 10.238430 3.450607 9.103891 1.093025 10.219416 2.178458 6.643617 7.811104 6.935585 2.515227 8.742179 8.505343 7.455260 11.226258 4.355185 9.348678 0.000000 0.3662355 0.0706612 0.0646067 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= 256 256 256 256 256 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 16290 NPrTT= 79117 LenC2= 12429 LenP2D= 36384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 252 252 252 252 252 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3020.28481121963 -3020.07478864644 0.210022573183 -3020.55444231928 -0.479653672835 -3019.54894376477 1.005498554504 -3020.85400425746 -1.305060492688 -3020.90192062465 -0.047916367184 -3020.91201537041 -0.010094745761 -3020.91238860697 -0.000373236562 -3020.91248477941 -0.000096172438 -3020.91248838738 -0.000003607967 -3020.91308069088 -0.000592303502 -3020.91308659758 -0.000005906698 -3020.91308602267 0.000000574909 -3020.91308676855 -0.000000745880 -3020.91308679490 -0.000000026354 -3020.91308679695 -0.000000002048 -3020.91308679726 -0.000000000307 -3020.91308679720 0.000000000059 -3020.91308679737 -0.000000000172 -3020.91308680 19 3.013031665916e+03 -1.247181523211e+04 3.773760736971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43845654e-02 -8.56525704e-01 1.43184293e+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 30 31 32 33 34 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010069799 0.036157042 0.011046511 -0.010124338 0.035744056 0.010926819 -0.042265788 -0.012513500 -0.001959627 0.042103176 -0.012472500 -0.001966969 -0.001548155 -0.004551507 -0.008159311 -0.003247907 0.057122362 0.022191483 0.008146557 0.057284532 0.022503259 -0.000049854 -0.044355252 -0.001975270 -0.000019876 -0.032164070 -0.069807509 -0.009341025 -0.016283566 -0.005096085 0.002200381 -0.014148187 -0.004846284 -0.000009263 0.003186789 0.040635288 -0.004952244 -0.015716004 -0.005358727 0.007054397 -0.014495110 -0.004755099 -0.013759911 -0.012362782 -0.002236495 0.015041528 -0.014086909 -0.002724268 0.000041220 -0.007144274 -0.004509580 -0.009298874 0.003807391 0.001697933 0.009683329 0.004040579 0.001788845 0.000451628 -0.010336259 -0.002952426 -0.000244638 -0.010648513 -0.002986875 0.028103810 0.008170690 0.001109934 -0.027934974 0.008102873 0.000982408 0.006287428 0.006547046 0.002460604 -0.006293629 0.006532103 0.002470537 0.007025230 -0.001045770 -0.002132917 -0.007099405 -0.001004070 -0.002142738 -0.000000788 0.002466548 0.006057899 -0.005772548 -0.002401166 0.000050035 0.005719278 -0.002367057 0.000067104 -0.001962746 0.003580969 0.001181670 0.001955143 0.003548657 0.001178724 -0.002301453 -0.004058706 -0.001358986 0.002344512 -0.004136439 -0.001379886 0.069807509 0.016818471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3020.97227587637 -3020.97231012777 -0.000034251401 -3020.97230230118 0.000007826591 -3020.97231095403 -0.000008652851 -3020.97231122530 -0.000000271264 -3020.97231124435 -0.000000019050 -3020.97231124825 -0.000000003902 -3020.97231124846 -0.000000000209 -3020.97231124850 -0.000000000047 -3020.97231124850 0.000000000001 -3020.97231125 10 3.010730968532e+03 -1.232347235480e+04 3.701508407860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727585 -100.727584 -100.719613 -100.719602 -76.556484 -18.838400 -18.838397 -18.825222 -18.785614 -10.010072 -10.010053 -9.996228 -9.996223 -9.990584 -9.990574 -9.975503 -9.950188 -9.950176 -9.944437 -9.944420 -9.943581 -9.943560 -9.907208 -9.206365 -9.206364 -9.198582 -9.198572 -7.032477 -7.032475 -7.024525 -7.024515 -7.018451 -7.018449 -7.017648 -7.017647 -7.010520 -7.010509 -7.010163 -7.010153 -6.524424 -4.741443 -4.740558 -4.739936 -1.028705 -0.992039 -0.967109 -0.920253 -0.843499 -0.841661 -0.809094 -0.808458 -0.773439 -0.771355 -0.718431 -0.707607 -0.707256 -0.698215 -0.684637 -0.626846 -0.597195 -0.590587 -0.582509 -0.564418 -0.548988 -0.518153 -0.508509 -0.474175 -0.471485 -0.463601 -0.461989 -0.442268 -0.433968 -0.430100 -0.423359 -0.416298 -0.415444 -0.411699 -0.407984 -0.386401 -0.381083 -0.373636 -0.368722 -0.364772 -0.362397 -0.361266 -0.356560 -0.342422 -0.336023 -0.332399 -0.328352 -0.320216 -0.316034 -0.291286 -0.290871 -0.289022 -0.288603 -0.287745 -0.284270 -0.283982 -0.278420 -0.271969 -0.252355 -0.251582 -0.232740 -0.229255 -0.104204 -0.075245 -0.074344 -0.065890 -0.064492 -0.053195 -0.052145 -0.025935 -0.018211 -0.010356 -0.002187 0.037956 0.057789 0.065589 0.068008 0.091252 0.098705 0.099227 0.109467 0.119234 0.123863 0.131387 0.131470 0.147928 0.148319 0.155122 0.161252 0.169451 0.171661 0.188069 0.188144 0.197794 0.205961 0.208464 0.219082 0.229085 0.241280 0.252086 0.259113 0.262486 0.266325 0.270702 0.272229 0.291302 0.306986 0.307861 0.315441 0.318896 0.323832 0.327752 0.329981 0.331923 0.332628 0.348562 0.358015 0.365457 0.367066 0.369052 0.370618 0.375258 0.376795 0.381855 0.383226 0.391303 0.393488 0.398492 0.401825 0.416340 0.424300 0.436200 0.443929 0.450896 0.463900 0.468887 0.491759 0.492427 0.496952 0.521302 0.527206 0.547745 0.547907 0.578277 0.580078 0.589856 0.591689 0.616597 0.616761 0.619133 0.626997 0.633305 0.656554 0.664464 0.666952 0.669766 0.677454 0.685546 0.687817 0.708075 0.713920 0.728837 0.740416 0.765657 0.774290 0.775700 0.788011 0.803002 0.813433 0.838314 0.858313 0.868286 0.875363 0.876147 0.891559 0.913058 0.932836 0.940883 0.954142 0.972725 0.975791 0.985874 0.997410 1.000900 1.001838 1.042107 1.065396 1.068831 1.070182 1.084306 1.121431 1.135683 1.153170 1.158453 1.209560 1.210382 1.228877 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97481 1.00998 1.09280 0.92546 1.80233 1.79495 1.78995 0.22703 0.22814 0.22839 0.92129 0.82163 0.75960 0.92976 0.81892 0.71873 0.74384 1.22401 0.97481 1.00998 1.09280 0.92546 1.80233 1.79491 1.78999 0.22703 0.22814 0.22839 0.92124 0.82113 0.76015 0.92965 0.81811 0.71960 0.74384 1.22401 0.97467 1.01031 1.09016 0.92813 1.78263 1.80248 1.80230 0.22879 0.22757 0.22745 0.66828 0.91736 0.91648 0.57330 0.96407 0.95410 0.74384 1.22401 0.97467 1.01031 1.09016 0.92813 1.78263 1.80248 1.80230 0.22879 0.22757 0.22745 0.66822 0.91738 0.91652 0.57322 0.96401 0.95425 0.74230 1.22724 0.95505 1.02555 1.05417 0.23630 1.82822 1.82754 1.83104 0.16597 0.16599 0.16448 0.53495 0.53066 0.57883 0.36665 0.21202 0.19724 1.13237 0.85935 0.93863 0.95282 0.98235 1.13061 1.30603 0.26418 0.44494 0.49926 1.13237 0.85935 0.93862 0.95283 0.98230 1.13071 1.30602 0.26414 0.44489 0.49929 1.13250 0.85926 0.94459 0.96926 1.30064 1.13439 0.94536 0.51203 0.42761 0.25037 1.13274 0.85900 0.96931 1.01476 1.17964 1.07828 1.05197 0.48149 0.41014 0.40193 1.17441 0.81403 0.76996 0.27383 0.74568 0.89036 0.90431 -0.07466 0.05968 -0.03565 1.17441 0.81403 0.76997 0.27380 0.74566 0.89054 0.90415 -0.07460 0.05876 -0.03481 1.17448 0.81413 0.75257 0.62417 0.99176 0.86288 0.70600 0.19072 0.09360 0.01270 1.17445 0.81392 0.74199 0.71296 0.93384 0.82001 0.79591 0.07476 0.14445 0.07400 1.17445 0.81392 0.74198 0.71293 0.93381 0.81985 0.79612 0.07477 0.14380 0.07467 1.17436 0.81410 0.75495 0.53312 0.93959 0.83185 0.85348 0.07638 0.17813 0.12366 1.17436 0.81410 0.75494 0.53319 0.93954 0.83219 0.85319 0.07631 0.17777 0.12418 1.17422 0.81437 0.72733 0.68029 0.94234 0.90091 0.87798 0.23075 0.16502 0.14156 1.17435 0.81407 0.75306 0.51296 0.91456 0.83996 0.87110 0.06395 0.14864 0.10278 1.17435 0.81407 0.75306 0.51297 0.91454 0.84027 0.87080 0.06384 0.14825 0.10326 1.17438 0.81411 0.75433 0.52451 0.90005 0.83820 0.87857 -0.03013 0.18467 0.16102 1.17438 0.81411 0.75433 0.52453 0.90007 0.83859 0.87815 -0.03010 0.18440 0.16120 1.17449 0.81402 0.75017 0.64646 0.77017 0.87220 0.89601 -0.04560 0.14553 0.08134 1.17449 0.81402 0.75017 0.64647 0.77013 0.87246 0.89581 -0.04560 0.14491 0.08199 0.51186 0.24660 0.51185 0.24657 0.50415 0.19831 0.50414 0.19828 0.50527 0.27775 0.50788 0.25509 0.50788 0.25510 0.50615 0.20875 0.50615 0.20875 0.50952 0.22568 0.50952 0.22568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl Cl P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.011621 -0.011556 -0.035943 -0.035939 1.355802 -0.510547 -0.510521 -0.476014 -0.579253 0.478039 0.478086 -0.223006 -0.286284 -0.286309 -0.279612 -0.279774 -0.654778 -0.195431 -0.195415 -0.199712 -0.199663 -0.104805 -0.104830 0.241541 0.241576 0.297542 0.297575 0.216980 0.237032 0.237024 0.285104 0.285105 0.264802 0.264804 0.00000 1.33293010e-03 -1.52821895e-01 6.27654687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0034 -0.3884 1.5953 1.6419 -174.5129 -176.6125 -154.5408 -0.0074 0.0028 1.7577 -5.9575 -8.0571 14.0146 -0.0074 0.0028 1.7577 0.1703 59.9536 -16.3244 0.1358 31.1758 11.2847 0.0393 -3.1646 -14.5703 0.0298 -17173.4534 -1326.6688 -2271.9186 1.0541 -1.3016 0.7086 -264.1873 -0.5622 -245.6717 -2924.5840 -3095.2474 -591.2941 24.1288 -0.4369 0.2797 0 -3020.9723112 3.066E-9 3.512E-5 -4.4292505,-5.9902734,10.4195239,-0.0055078,0.002114,1.3067756 C01 [X(C14H11Cl4O4P1)] 0.0013329 -0.1528219 0.6276547 @ 0.000006531 -0.000007709 -0.000008966 0.000002474 -0.000001566 -0.000011234 0.000045019 0.000005711 0.000010578 -0.000047352 0.000005666 0.000010324 -0.000006884 -0.000094803 0.000112566 -0.000076193 0.000026264 -0.000008084 0.000088864 0.000038021 -0.000027569 -0.000006989 0.000000747 -0.000149444 0.000009139 -0.000041008 -0.000041527 0.000063306 0.000025513 0.000036108 -0.000070417 0.000023300 0.000040274 0.000002189 0.000071213 0.000115921 -0.000016918 0.000012123 -0.000004905 0.000026342 0.000000146 0.000001903 -0.000055027 -0.000021809 -0.000013657 0.000044659 -0.000011322 -0.000017799 -0.000000882 -0.000011523 -0.000018659 0.000023653 -0.000011362 -0.000015070 -0.000019772 -0.000008439 -0.000013303 0.000046190 -0.000005580 -0.000003822 -0.000051736 -0.000006911 -0.000006292 -0.000068122 0.000001168 0.000001858 0.000068899 0.000005658 0.000005793 -0.000003327 -0.000011534 -0.000011228 -0.000001698 -0.000009951 -0.000012387 0.000008131 0.000001469 0.000002860 -0.000011085 0.000001172 0.000010078 -0.000000032 0.000006299 0.000004859 0.000002236 0.000012425 0.000002047 -0.000002290 0.000013527 0.000001337 -0.000003458 -0.000002112 0.000000174 0.000004166 -0.000001751 0.000000308 -0.000005138 -0.000001466 0.000003114 0.000005521 -0.000001578 0.000003846 404.93316099999987 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000092304 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11Cl4O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.93316099999987 0 1 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17360.inp" -scrdir="/scratch/" chk=000092304-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 000092304 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 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000053 0.098068 0.029326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2590.2606485517 292 656 292 105 105 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.93316099999987 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.220447 0.000000 5.550783 10.913313 0.000000 10.914739 5.550834 14.195855 0.000000 4.467673 4.467728 7.198433 7.198587 0.000000 2.989555 4.958404 6.032843 8.493286 1.744243 0.000000 4.960333 2.989213 8.492697 6.032851 1.744180 2.517331 0.000000 4.537862 4.538477 7.664938 7.662346 1.707214 2.767297 2.766971 0.000000 5.693638 5.694592 7.217888 7.219888 1.582404 2.850664 2.850750 2.746816 0.000000 2.800878 6.348378 4.622393 9.770682 2.773946 1.413901 3.890665 3.570253 3.385707 0.000000 6.350048 2.800816 9.770268 4.622402 2.773972 3.890954 1.413906 3.568735 3.386693 5.219525 0.000000 4.046094 4.045743 8.137461 8.133242 2.805302 3.245985 3.245588 1.513733 4.152826 4.105588 4.103397 0.000000 1.811305 6.931863 4.089503 10.904995 3.941951 2.417618 4.895700 4.358188 4.743150 1.415143 6.291131 4.477470 0.000000 6.932887 1.811296 10.904265 4.089512 3.942114 4.895151 2.417474 4.357330 4.744523 6.290547 1.415136 4.475357 7.198362 0.000000 4.116993 7.365934 4.105883 10.101166 3.292874 2.483821 4.611702 4.252207 3.212917 1.414624 5.771815 5.128589 2.445985 7.011772 0.000000 7.368044 4.116960 10.101250 4.105911 3.292800 4.613013 2.483955 4.249483 3.214002 5.772647 1.414632 5.125405 7.012989 2.445995 6.000063 0.000000 5.054359 5.055560 8.830263 8.825440 4.049691 4.630367 4.630257 2.412170 5.137231 5.272765 5.270800 1.523178 5.510685 5.509256 6.174665 6.170982 0.000000 2.781440 8.339426 2.782843 12.199507 5.151613 3.720972 6.234084 5.528880 5.698580 2.457217 7.609961 5.710607 1.407899 8.574234 2.839892 8.228029 6.571888 0.000000 8.340455 2.781485 12.198936 2.782846 5.151781 6.233825 3.720867 5.527397 5.700292 7.609621 2.457199 5.707596 8.574373 1.407894 8.227112 2.839891 6.569197 9.937887 0.000000 4.631836 8.705565 2.793810 11.482029 4.664202 3.759870 6.010361 5.436238 4.489235 2.447437 7.182517 6.229912 2.820554 8.416655 1.410735 7.376543 7.131887 2.462887 9.637810 0.000000 8.707519 4.631828 11.482224 2.793826 4.664222 6.011568 3.759959 5.433297 4.490778 7.183365 2.447438 6.226044 8.417827 2.820556 7.376721 1.410746 7.127314 9.638737 2.462873 8.737326 0.000000 4.086488 9.111167 1.818402 12.436884 5.417832 4.214984 6.678659 5.962423 5.567172 2.803998 7.969620 6.458158 2.417328 9.088018 2.430100 8.359753 7.290081 1.408456 10.389631 1.408153 9.754549 0.000000 9.112662 4.086526 12.436750 1.818407 5.417957 6.679177 4.214988 5.960045 5.568970 7.969924 2.804002 6.454390 9.088706 2.417341 8.359458 2.430115 7.285985 10.390132 1.408460 9.754157 1.408146 10.662818 0.000000 4.482172 2.975524 8.943876 7.369107 3.031826 3.548592 2.836628 2.136346 4.459667 4.662032 3.506613 1.104658 5.093814 3.596298 5.736048 4.695078 2.198574 6.419438 4.820362 6.937992 5.685204 7.210042 5.717681 0.000000 2.975641 4.479780 7.374065 8.939894 3.031491 2.836649 3.547647 2.136350 4.459471 3.509050 4.659714 1.104654 3.598891 5.090966 4.698564 5.733476 2.198568 4.824063 6.415994 5.689595 6.934772 5.722139 7.206461 1.804543 0.000000 4.974633 7.247342 4.972938 9.389313 3.006263 2.732455 4.325089 4.182510 2.460122 2.173790 5.295348 5.298417 3.435657 6.630053 1.094141 5.291970 6.353365 3.933997 7.737723 2.179228 6.617352 3.427084 7.706186 5.821277 5.082097 0.000000 7.249918 4.974638 9.389766 4.972943 3.006164 4.327224 2.732741 4.179616 2.460682 5.296845 2.173857 5.295568 6.631823 3.435707 5.292563 1.094155 6.349678 7.739126 3.934011 6.617637 2.179217 7.706935 3.427087 5.079141 5.819373 4.468441 0.000000 5.183536 5.184070 9.369501 9.363636 4.923901 5.284738 5.284544 3.389986 6.136794 5.930616 5.928328 2.157318 5.959970 5.957841 6.962915 6.959016 1.105869 7.004563 7.000958 7.872341 7.867280 7.874388 7.869485 2.546512 2.546582 7.240949 7.237289 0.000000 5.044792 6.051292 8.220528 9.640393 4.297507 4.775244 5.226295 2.658170 5.198668 5.131391 5.972111 2.176597 5.288159 6.391747 5.902238 6.748535 1.102730 6.170845 7.473952 6.696309 7.773901 6.801321 8.081504 3.112159 2.539983 6.147596 6.763906 1.791946 0.000000 6.050457 5.047956 9.644413 8.215605 4.297674 5.226580 4.775574 2.658076 5.198724 5.973824 5.129763 2.176609 6.392919 5.287714 6.751757 5.898136 1.102731 7.476121 6.168884 7.777820 6.691222 8.084907 6.797234 2.540075 3.112160 6.767235 6.143114 1.791944 1.792025 0.000000 2.911904 8.927469 2.922940 13.080556 6.072135 4.591973 7.065014 6.298830 6.730038 3.447199 8.464863 6.271996 2.176104 9.335992 3.932433 9.174817 7.031926 1.092546 10.723282 3.454598 10.582602 2.185281 11.263949 6.978387 5.294217 5.026533 8.743289 7.320970 6.606375 8.010626 0.000000 8.928135 2.911981 13.079793 2.922929 6.072341 7.064369 4.591828 6.297720 6.731836 8.464221 3.447180 6.269187 9.335820 2.176094 9.173675 3.932431 7.029666 10.723013 1.092546 10.581478 3.454582 11.263224 2.185277 5.290725 6.974805 8.741704 5.026546 7.317600 8.008845 6.605220 11.450345 0.000000 5.724821 9.534448 2.929761 11.886550 5.338211 4.654601 6.722244 6.161721 4.856326 3.439731 7.785733 7.099204 3.913557 9.088318 2.177060 7.799181 7.944398 3.450613 10.237192 1.093025 9.103487 2.178459 10.218677 7.814356 6.648285 2.515283 6.935322 8.747927 7.461453 8.509961 4.355191 11.224861 0.000000 9.536619 5.724814 11.887052 2.929795 5.338183 6.723880 4.654719 6.158361 4.857785 7.786984 3.439727 7.095014 9.089807 3.913559 7.799823 2.177055 7.939097 10.238430 3.450607 9.103890 1.093025 10.219416 2.178458 6.643617 7.811104 6.935585 2.515227 8.742179 8.505343 7.455259 11.226258 4.355184 9.348677 0.000000 C14H11Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.93316099999987 AuxInfo=1/0/N:17,12,20,21,15,16,18,19,22,23,13,14,10,11,3,4,1,2,9,8,6,7,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,23.4/rA:34ClClClClP4OOOO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s1s10;s2s11;s10;s11;s12;s13;s14;s15;s16;s3s18s20;s4s19s21;s12;s12;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662355 0.0706612 0.0646067 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= 16290 NPrTT= 79117 LenC2= 12429 LenP2D= 36384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 252 252 252 252 252 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3020.36629846134 -3019.92314767676 0.443150784576 -3020.42569105472 -0.502543377956 -3019.58432894049 0.841362114228 -3020.94960041130 -1.365271470807 -3020.94716007091 0.002440340387 -3020.97083217606 -0.023672105146 -3020.97162329032 -0.000791114264 -3020.97177350452 -0.000150214195 -3020.97178751590 -0.000014011387 -3020.97229336498 -0.000505849076 -3020.97229545318 -0.000002088202 -3020.97229480535 0.000000647833 -3020.97229570814 -0.000000902792 -3020.97229573699 -0.000000028846 -3020.97229574154 -0.000000004557 -3020.97229574290 -0.000000001356 -3020.97229574304 -0.000000000142 -3020.97229574308 -0.000000000039 -3020.97229574 19 3.010731296325e+03 -1.232347329201e+04 3.701509051389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855149. IVT= 278386 IEndB= 278386 NGot= 939524096 MDV= 24245680 LenX= 24245680 LenY= 24159975 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= 42778 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927587299. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.84D+02 9.46D+00. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.24D+02 2.17D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.05D+00 1.17D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.85D-03 4.73D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 5.59D-07 6.75D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 26 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 8.85D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.14D-14 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-15 Solved reduced A of dimension 530 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.362 0.019 235.787 0.031 -20.909 120.333 546.690 0.036 493.992 0.050 -85.006 206.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3537.600S 2017-06-20T04:02:01.000+02:00 -100.72757 -100.72757 -100.71961 -100.71960 -76.55649 -18.83838 -18.83838 -18.82521 -18.78564 -10.01007 -10.01005 -9.99623 -9.99623 -9.99058 -9.99057 -9.97550 -9.95018 -9.95017 -9.94443 -9.94441 -9.94357 -9.94355 -9.90720 -9.20635 -9.20635 -9.19858 -9.19857 -7.03246 -7.03246 -7.02453 -7.02451 -7.01844 -7.01843 -7.01763 -7.01763 -7.01052 -7.01051 -7.01016 -7.01015 -6.52442 -4.74144 -4.74056 -4.73994 -1.02870 -0.99203 -0.96711 -0.92026 -0.84350 -0.84166 -0.80909 -0.80846 -0.77344 -0.77135 -0.71843 -0.70760 -0.70725 -0.69821 -0.68464 -0.62684 -0.59719 -0.59059 -0.58251 -0.56442 -0.54899 -0.51815 -0.50851 -0.47417 -0.47148 -0.46360 -0.46199 -0.44227 -0.43397 -0.43010 -0.42336 -0.41629 -0.41544 -0.41169 -0.40798 -0.38640 -0.38108 -0.37363 -0.36872 -0.36477 -0.36239 -0.36126 -0.35656 -0.34242 -0.33603 -0.33240 -0.32835 -0.32021 -0.31603 -0.29128 -0.29086 -0.28902 -0.28860 -0.28775 -0.28427 -0.28398 -0.27842 -0.27198 -0.25235 -0.25158 -0.23274 -0.22926 -0.10420 -0.07525 -0.07435 -0.06589 -0.06449 -0.05319 -0.05214 -0.02594 -0.01821 -0.01036 -0.00218 0.03798 0.05781 0.06560 0.06802 0.09127 0.09873 0.09923 0.10947 0.11924 0.12386 0.13139 0.13147 0.14795 0.14835 0.15512 0.16125 0.16945 0.17168 0.18808 0.18814 0.19784 0.20598 0.20849 0.21910 0.22915 0.24135 0.25215 0.25913 0.26253 0.26633 0.27074 0.27226 0.29133 0.30700 0.30793 0.31546 0.31890 0.32381 0.32775 0.32998 0.33193 0.33264 0.34856 0.35799 0.36546 0.36704 0.36906 0.37062 0.37532 0.37685 0.38188 0.38324 0.39136 0.39349 0.39847 0.40183 0.41634 0.42429 0.43621 0.44398 0.45093 0.46391 0.46896 0.49175 0.49241 0.49696 0.52131 0.52720 0.54774 0.54796 0.57826 0.58007 0.58986 0.59167 0.61662 0.61670 0.61912 0.62699 0.63332 0.65655 0.66446 0.66694 0.66975 0.67747 0.68553 0.68780 0.70807 0.71389 0.72883 0.74041 0.76565 0.77429 0.77570 0.78801 0.80297 0.81343 0.83830 0.85830 0.86827 0.87535 0.87615 0.89156 0.91306 0.93281 0.94088 0.95413 0.97272 0.97580 0.98589 0.99739 1.00093 1.00184 1.04206 1.06540 1.06883 1.07017 1.08431 1.12143 1.13568 1.15319 1.15847 1.20958 1.21039 1.22888 1.24101 1.27411 1.28627 1.38558 1.39356 1.53813 1.57064 1.66455 1.74963 4.60481 4.70599 4.73052 5.85595 5.85631 5.86670 5.86788 5.88546 5.88589 5.89039 5.89094 5.89277 5.89340 5.91231 5.91922 6.21813 8.74485 8.74787 8.84092 8.84372 22.20772 22.22026 22.47348 22.47387 22.48924 22.54015 22.54041 22.59669 22.59880 22.60816 22.64609 22.64778 22.73894 22.73922 41.44141 41.46088 41.48774 41.53018 166.57571 217.63813 217.64085 217.75196 217.75519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl Cl Cl P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.011593 -0.011529 -0.035918 -0.035915 1.355496 -0.510631 -0.510604 -0.476033 -0.579146 0.478212 0.478257 -0.222769 -0.286385 -0.286408 -0.279640 -0.279801 -0.654803 -0.195305 -0.195294 -0.199697 -0.199650 -0.104886 -0.104908 0.241495 0.241529 0.297548 0.297582 0.216973 0.237035 0.237028 0.285071 0.285072 0.264807 0.264810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl P O O O O C C C C C C C C C C C C C C -0.011593 -0.011529 -0.035918 -0.035915 1.355496 -0.510631 -0.510604 -0.476033 -0.579146 0.478212 0.478257 0.260255 -0.286385 -0.286408 0.017908 0.017780 0.036233 0.089766 0.089779 0.065110 0.065160 -0.104886 -0.104908 0.00000 1.41509390e-03 5.21578366e-01 3.80995205e-01 3.50362059e+02 1.92455316e-02 2.35787132e+02 3.14506159e-02 -2.09090132e+01 1.20333294e+02 0.0016 0.0016 0.0026 1.8945 5.1038 7.7322 12.6601 14.8645 22.9356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4183 13.1169 22.9354 37.3318 46.8157 55.0293 78.7242 83.3240 92.2632 121.6701 126.8058 129.5805 163.4464 163.7060 167.6220 187.6923 198.6734 205.8715 226.8686 254.7821 270.0316 314.8809 315.6430 337.4107 345.8752 369.8694 371.8786 387.6872 410.1153 421.5596 439.4045 440.4333 466.3285 510.0395 542.3534 549.4073 577.6501 587.0835 641.1804 649.0777 682.8253 695.5576 697.7684 737.3427 743.3704 814.9987 818.7831 820.5041 840.1154 848.7255 859.7196 859.7661 863.3415 949.5642 949.9545 1001.9918 1021.7967 1029.2142 1055.0475 1080.5429 1082.8226 1105.3431 1132.9020 1146.1556 1147.6229 1200.4999 1214.8993 1252.5538 1255.4699 1263.3831 1355.1863 1356.6853 1368.6038 1380.4127 1380.7933 1398.8156 1453.7226 1456.7254 1457.4376 1479.3453 1491.7846 1569.9095 1571.9264 1586.7046 1587.3767 2998.0663 3013.3460 3081.0330 3094.4481 3117.5358 3162.3470 3162.7011 3182.5432 3182.5992 3184.8714 3184.9055 11.6778 13.2422 10.6366 4.1311 7.8041 4.7943 13.0835 1.9715 9.0344 10.5096 7.0187 6.4944 6.1941 6.1701 18.6092 15.5853 10.1164 13.3964 1.9976 2.3595 4.4324 8.8726 8.8650 6.8528 19.0332 10.6654 7.9055 12.0363 7.8346 8.6151 3.3297 3.4591 6.8842 8.0137 4.9607 4.7624 8.9301 7.1035 7.7917 7.8867 6.5733 4.1691 4.2679 9.5238 11.3165 1.0907 1.3920 1.4035 8.0735 6.5576 1.4082 1.4099 6.4352 1.3417 1.3462 2.2796 4.9865 4.3424 9.9020 2.2836 2.5264 2.3367 1.4187 1.3409 1.3616 3.9194 3.5479 1.3257 1.3651 1.1345 5.2856 5.5540 1.2365 4.9751 4.8151 1.2402 2.4985 1.0393 2.5365 1.0527 1.0869 7.9410 7.9927 7.6482 7.5216 1.0362 1.0575 1.1087 1.0975 1.1035 1.0903 1.0902 1.0956 1.0956 1.0947 1.0947 0.0011 0.0013 0.0033 0.0034 0.0101 0.0086 0.0478 0.0081 0.0453 0.0917 0.0665 0.0642 0.0975 0.0974 0.3081 0.3235 0.2353 0.3345 0.0606 0.0902 0.1904 0.5183 0.5204 0.4597 1.3415 0.8597 0.6441 1.0659 0.7764 0.9020 0.3788 0.3953 0.8820 1.2283 0.8597 0.8470 1.7557 1.4425 1.8873 1.9577 1.8057 1.1884 1.2243 3.0507 3.6845 0.4269 0.5498 0.5567 3.3573 2.7831 0.6132 0.6141 2.8260 0.7128 0.7158 1.3485 3.0674 2.7101 6.4941 1.5709 1.7453 1.6821 1.0728 1.0379 1.0566 3.3281 3.0854 1.2254 1.2677 1.0669 5.7193 6.0230 1.3646 5.5856 5.4090 1.4298 3.1109 1.2994 3.1744 1.3574 1.4251 11.5312 11.6361 11.3449 11.1666 5.4876 5.6574 6.2012 6.1920 6.3188 6.4239 6.4251 6.5384 6.5385 6.5423 6.5426 0.0964 0.1800 0.3101 1.0183 1.6511 0.0145 2.2941 3.8600 0.3908 0.0496 2.7118 1.4448 0.1299 0.2714 0.8767 0.4969 4.1136 1.0929 8.5721 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