Gaussian 09 GINC-KIMIK2035 CBGUSER 000249741 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.0511999999999 0 1 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26238.inp" -scrdir="/scratch/" chk=000249741.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249741 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 16 14 12 12 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 13 14 8 6 7 8 8 9 10 13 18 19 14 20 21 11 16 15 22 12 23 15 17 24 25 26 27 28 29 30 31 32 33 34 1.7895 1.7891 1.2192 1.4848 1.4787 1.4094 1.4918 1.4085 1.4009 1.5319 1.112 1.1201 1.533 1.1151 1.1166 1.4015 1.4923 1.3931 1.091 1.4024 1.0883 1.4063 1.4929 1.1041 1.1087 1.1055 1.1064 1.0877 1.0979 1.1041 1.0988 1.0988 1.1011 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 6 6 7 8 8 9 4 4 4 13 13 18 4 4 4 14 14 20 3 3 4 5 5 11 5 5 15 9 9 12 11 11 15 1 1 1 6 6 24 2 2 2 7 7 26 10 10 12 9 9 9 29 29 30 12 12 12 32 32 33 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 8 9 10 10 13 18 19 18 19 19 14 20 21 20 21 21 4 5 5 11 16 16 15 22 22 12 23 23 15 17 17 6 24 25 24 25 25 7 26 27 26 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.3729 118.909 123.7178 120.3507 119.285 120.2774 110.2033 110.0769 109.0586 111.0273 109.4762 106.9223 110.5527 109.7483 110.1897 110.262 109.8937 106.1015 118.8906 124.311 116.7984 119.1039 120.2502 120.6457 120.2852 119.7873 119.9244 120.6617 119.6295 119.707 119.6932 120.1585 120.1456 108.0315 107.9045 108.0343 112.7557 111.3546 108.5981 107.9176 108.0005 107.9505 112.518 112.0492 108.2342 119.9608 119.9647 120.0733 112.9882 110.7968 111.842 106.7206 107.1602 106.9975 112.4228 110.6622 112.509 107.0518 106.8403 107.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 9 9 10 10 8 8 10 10 8 8 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 16 16 5 5 5 11 11 11 5 5 22 22 9 9 23 23 11 11 17 17 11 11 11 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 16 16 15 15 15 15 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 18 19 13 18 19 14 20 21 14 20 21 3 5 3 5 3 4 3 4 11 16 11 16 15 22 15 22 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 23 12 23 29 30 31 29 30 31 12 28 12 28 15 17 15 17 10 28 10 28 32 33 34 32 33 34 92.8998 -29.8909 -146.9009 -86.8905 150.3188 33.3088 86.6793 -35.162 -151.6477 -93.5414 144.6173 28.1316 1.7285 -178.3615 -178.0476 1.8624 85.242 -94.6626 -91.379 88.7164 -178.1785 1.6505 -1.5912 178.2378 178.0736 -1.2807 1.45 -177.9042 -172.5954 -53.4424 68.9246 -50.3637 68.7893 -168.8437 67.4574 -173.3895 -51.0226 -176.315 -57.2613 64.9722 -54.7766 64.2771 -173.4895 61.8376 -179.1087 -56.8752 0.8661 -179.6172 -178.9621 0.5546 -176.8807 -57.1827 62.1001 2.9455 122.6436 -118.0736 -0.5608 179.8381 178.7926 -0.8085 0.0064 -179.3954 -179.5099 1.0883 -0.1663 179.4344 179.2356 -1.1638 -31.7121 87.9338 -152.3918 148.8888 -91.4653 28.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 10440 NPrTT= 51127 LenC2= 9235 LenP2D= 29429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.83D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00291 0.00342 0.00491 0.00759 0.00840 0.00888 0.01305 0.01535 0.01601 0.01643 0.01812 0.02036 0.02053 0.02066 0.02099 0.02153 0.02230 0.04190 0.04325 0.04833 0.05088 0.05339 0.05437 0.05537 0.05779 0.05829 0.07163 0.07212 0.07284 0.07316 0.09085 0.09475 0.12626 0.12844 0.15132 0.15419 0.15876 0.15990 0.15998 0.16000 0.16000 0.16003 0.16003 0.16019 0.16040 0.16094 0.16222 0.19113 0.21052 0.22003 0.22289 0.22405 0.23336 0.23629 0.24224 0.24640 0.24704 0.25002 0.25153 0.25997 0.26768 0.27314 0.29170 0.29497 0.31517 0.31947 0.32136 0.32334 0.32494 0.32826 0.33069 0.33106 0.33161 0.33183 0.33229 0.33281 0.33579 0.33813 0.33820 0.33844 0.33917 0.34365 0.34730 0.35035 0.35091 0.35652 0.41083 0.41549 0.42281 0.44699 0.45114 0.45317 0.46383 0.47726 0.85126 RFO step: Lambda=-2.38098844D-08. 1 2 0.00107515 0.00000052 0.00000044 0.00000018 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 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 A58 A59 A60 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 D74 3.56794 3.56759 2.40492 2.80630 2.79634 2.65365 2.85066 2.69786 2.67725 2.90612 2.08561 2.08275 2.90738 2.09218 2.08144 2.67448 2.86950 2.66419 2.07179 2.68083 2.07399 2.67754 2.86848 2.08006 2.07495 2.07888 2.07600 2.07148 2.08426 2.08682 2.09136 2.08653 2.09285 2.08611 2.05018 2.04400 2.17350 2.09709 2.09466 2.08691 1.93333 1.90357 1.90076 1.92128 1.90401 1.90048 1.95169 1.90636 1.91134 1.90052 1.91353 1.87892 2.09682 2.12382 2.06249 2.06401 2.11976 2.09940 2.11298 2.08468 2.08467 2.14076 2.06721 2.07517 2.06021 2.10953 2.11340 1.90196 1.84233 1.85431 1.96836 1.94326 1.94663 1.89961 1.84294 1.84723 1.97060 1.96260 1.93231 2.10105 2.09039 2.09173 1.93844 1.92979 1.95098 1.89795 1.88329 1.86068 1.94704 1.93648 1.94636 1.87143 1.88668 1.87239 1.58723 -0.52999 -2.60194 -1.37474 2.79123 0.71928 1.39110 -0.71377 -2.76745 -1.94475 2.23357 0.17988 0.04509 -3.08536 -2.90287 0.24986 1.02433 -2.12858 -2.01467 1.11561 -3.06980 0.06548 -0.03035 3.10494 3.05505 -0.04196 0.01545 -3.08156 -3.05758 -1.01778 1.18590 -0.95084 1.08896 -2.99055 1.13353 -3.10986 -0.90618 -3.03891 -0.99855 1.20336 -0.93065 1.10972 -2.97156 1.12090 -3.12193 -0.92002 0.02085 -3.13098 -3.11451 0.01684 3.06317 -1.11132 0.95870 -0.08486 2.02384 -2.18932 0.01035 -3.12554 3.10737 -0.02852 0.00428 -3.12733 -3.12703 0.02455 -0.02000 3.11589 3.11158 -0.03572 -0.55523 1.53020 -2.66681 2.59665 -1.60110 0.48508 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 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2.07397 2.67753 2.86847 2.08008 2.07496 2.07889 2.07600 2.07147 2.08426 2.08683 2.09134 2.08654 2.09284 2.08611 2.05002 2.04398 2.17353 2.09710 2.09463 2.08691 1.93338 1.90351 1.90079 1.92125 1.90405 1.90045 1.95174 1.90618 1.91131 1.90048 1.91369 1.87895 2.09683 2.12380 2.06250 2.06402 2.11970 2.09945 2.11297 2.08466 2.08470 2.14074 2.06723 2.07517 2.06024 2.10949 2.11341 1.90191 1.84240 1.85440 1.96834 1.94321 1.94661 1.89964 1.84301 1.84718 1.97050 1.96270 1.93226 2.10103 2.09042 2.09172 1.93848 1.92976 1.95100 1.89793 1.88329 1.86067 1.94705 1.93648 1.94639 1.87140 1.88664 1.87240 1.58639 -0.53078 -2.60268 -1.37472 2.79129 0.71939 1.39102 -0.71371 -2.76730 -1.94577 2.23269 0.17909 0.04488 -3.08574 -2.90214 0.25044 1.02281 -2.12995 -2.01605 1.11438 -3.06973 0.06552 -0.03042 3.10483 3.05497 -0.04197 0.01551 -3.08143 -3.05771 -1.01787 1.18573 -0.95104 1.08880 -2.99079 1.13331 -3.11003 -0.90644 -3.03807 -0.99766 1.20418 -0.93002 1.11039 -2.97095 1.12162 -3.12115 -0.91930 0.02090 -3.13095 -3.11442 0.01691 3.06288 -1.11162 0.95837 -0.08519 2.02350 -2.18969 0.01033 -3.12554 3.10727 -0.02860 0.00426 -3.12736 -3.12703 0.02453 -0.02000 3.11587 3.11160 -0.03572 -0.55625 1.52915 -2.66782 2.59562 -1.60217 0.48405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.004524 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.612696e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 13 14 8 6 7 8 8 9 10 13 18 19 14 20 21 11 16 15 22 12 23 15 17 24 25 26 27 28 29 30 31 32 33 34 1.8881 1.8879 1.2726 1.485 1.4798 1.4042 1.5085 1.4276 1.4167 1.5379 1.1037 1.1021 1.5385 1.1071 1.1015 1.4153 1.5185 1.4098 1.0963 1.4186 1.0975 1.4169 1.5179 1.1007 1.098 1.1001 1.0986 1.0962 1.1029 1.1043 1.1067 1.1041 1.1075 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 6 6 7 8 8 9 4 4 4 13 13 18 4 4 4 14 14 20 3 3 4 5 5 11 5 5 15 9 9 12 11 11 15 1 1 1 6 6 24 2 2 2 7 7 26 10 10 12 9 9 9 29 29 30 12 12 12 32 32 33 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 8 9 10 10 13 18 19 18 19 19 14 20 21 20 21 21 4 5 5 11 16 16 15 22 22 12 23 23 15 17 17 6 24 25 24 25 25 7 26 27 26 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.4665 117.1125 124.5324 120.1545 120.015 119.5709 110.7719 109.0665 108.9058 110.0811 109.0917 108.8893 111.8235 109.2264 109.5118 108.892 109.637 107.6543 120.139 121.6861 118.1717 118.259 121.4532 120.2868 121.0648 119.4436 119.4429 122.6566 118.4422 118.8986 118.0414 120.8669 121.0892 108.9741 105.558 106.2443 112.779 111.3405 111.5339 108.8395 105.5924 105.8385 112.9071 112.4486 110.7134 120.3813 119.7704 119.8475 111.0643 110.5691 111.7831 108.7442 107.9044 106.6093 111.5574 110.952 111.518 107.2251 108.0986 107.2798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 9 9 10 10 8 8 10 10 8 8 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 16 16 5 5 5 11 11 11 5 5 22 22 9 9 23 23 11 11 17 17 11 11 11 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 16 16 15 15 15 15 12 12 12 12 15 15 15 15 17 17 17 17 17 13 18 19 13 18 19 14 20 21 14 20 21 3 5 3 5 3 4 3 4 11 16 11 16 15 22 15 22 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 12 23 12 23 29 30 31 29 30 31 12 28 12 28 15 17 15 17 10 28 10 28 32 33 34 32 33 90.9414 -30.3662 -149.0802 -78.767 159.9255 41.2115 79.7041 -40.8959 -158.5632 -111.4261 127.9739 10.3066 2.5835 -176.7783 -166.3222 14.3161 58.69 -121.9587 -115.4319 63.9195 -175.8868 3.7519 -1.7388 177.8999 175.0417 -2.4042 0.8855 -176.5605 -175.1864 -58.3145 67.9471 -54.4792 62.3927 -171.3456 64.9463 -178.1818 -51.9201 -174.1167 -57.2126 68.9476 -53.3221 63.582 -170.2578 64.2226 -178.8733 -52.713 1.1947 -179.3921 -178.4483 0.9648 175.5065 -63.674 54.9297 -4.862 115.9574 -125.4389 0.5932 -179.0803 178.0392 -1.6343 0.2452 -179.1827 -179.1655 1.4066 -1.1461 178.5271 178.2805 -2.0463 -31.8123 87.6739 -152.7968 148.7773 -91.7364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.0511999999999 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874188 0.000000 4.715279 6.092094 0.000000 4.036452 4.036328 2.265645 0.000000 6.269150 4.858615 2.400529 2.471362 0.000000 2.691932 4.815694 2.726326 1.484784 3.842009 0.000000 4.820631 2.690434 3.636550 1.478657 2.904827 2.531776 0.000000 4.878339 4.967623 1.219222 1.409354 1.491817 2.492800 2.546825 0.000000 6.849615 5.484747 3.262689 3.371659 1.408517 4.715268 3.580619 2.516530 0.000000 7.244274 4.775010 3.281851 3.304012 1.400862 4.637772 3.503927 2.496484 2.436390 0.000000 8.224635 5.942077 4.534413 4.615532 2.422503 6.027065 4.562348 3.794280 1.401519 2.796747 0.000000 8.990230 5.863580 5.062656 5.109199 2.801938 6.562849 4.960179 4.293109 2.436284 2.423913 1.402358 0.000000 1.789536 5.757592 3.307406 2.474375 4.571898 1.531948 3.352345 3.265039 5.072099 5.648326 6.441898 7.245813 0.000000 5.684053 1.789059 4.428257 2.475518 3.570194 3.296544 1.533019 3.387929 4.510705 3.574350 5.257690 5.254021 4.479906 0.000000 8.551202 5.300647 4.546127 4.566116 2.423121 5.964457 4.504463 3.780960 2.813766 1.393108 2.428624 1.406327 6.900551 4.485619 0.000000 6.278319 6.143040 3.414182 3.573634 2.515663 4.644222 3.919339 2.914328 1.492272 3.802643 2.514611 3.805178 4.530937 5.194294 4.305904 0.000000 10.454181 6.805679 6.532737 6.565973 4.294690 8.031683 6.285611 5.785961 3.801573 3.791027 2.509749 1.492873 8.700111 6.464707 2.512991 5.023331 0.000000 2.809657 4.370162 3.737847 2.138848 4.570492 1.111992 2.630786 3.367971 5.501580 5.175888 6.732793 7.155548 2.192232 3.014031 6.468066 5.529402 8.582772 0.000000 2.946424 5.592158 2.413723 2.132013 4.069372 1.120146 3.402558 2.621086 5.085966 4.733681 6.397569 6.841265 2.178503 3.926865 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8.593719 7.011741 6.371507 4.636189 4.106381 3.433368 2.179916 9.414468 7.188555 2.714508 5.954944 1.103924 9.118342 8.739764 7.933398 6.158276 4.801814 3.752708 9.487231 9.224013 8.137939 6.399144 2.509465 5.982353 6.496212 6.706281 1.787481 1.780865 0.000000 0.4365400 0.2075422 0.1522876 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= 210 210 210 210 210 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= 10440 NPrTT= 51127 LenC2= 9148 LenP2D= 28966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1554.35742602303 -1554.33302431987 0.024401703159 -1554.52603399182 -0.193009671941 -1554.53768294112 -0.011648949304 -1554.66485857433 -0.127175633213 -1554.66756463317 -0.002706058834 -1554.66829590985 -0.000731276687 -1554.66837317495 -0.000077265098 -1554.66837525046 -0.000002075511 -1554.66851591701 -0.000140666545 -1554.66851628840 -0.000000371390 -1554.66851622489 0.000000063508 -1554.66851634454 -0.000000119650 -1554.66851635177 -0.000000007227 -1554.66851635229 -0.000000000528 -1554.66851635232 -0.000000000027 -1554.66851635239 -0.000000000069 -1554.66851635 17 1.549641179338e+03 -6.512739215541e+03 1.983561120757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12491491e+00 -4.50686202e-01 -6.04002869e-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 31 32 33 34 17 17 8 7 6 6 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 1 1 1 0.037143783 0.001910005 0.003238593 -0.008065024 -0.031506126 -0.019500884 0.018562715 0.059669771 0.039537854 -0.000124198 -0.007828100 -0.004388317 0.001291712 -0.001593074 0.001452375 -0.007400134 0.000832944 0.011145666 -0.002438425 0.008297190 -0.003708014 -0.000977779 -0.049822021 -0.032312843 -0.000744278 0.001885433 -0.004212785 0.005460230 -0.004535423 0.005904181 0.001679575 0.000089548 0.001856597 -0.007148769 -0.001630485 0.001863631 -0.028117372 0.006837738 -0.006250006 0.005053106 0.018869032 0.020554259 -0.004548210 -0.000902607 0.001448836 0.007094622 0.011786227 -0.005843298 -0.012958676 -0.001899724 -0.002159271 -0.003006228 0.003322935 -0.003393005 -0.001782400 -0.002559102 -0.009705829 -0.002393866 0.000146775 0.005409448 0.005645545 -0.002221328 0.005686928 0.001829052 -0.000980181 0.003247714 -0.002290074 0.002668645 -0.004091107 -0.000318207 -0.001924844 0.002080212 0.000349384 -0.005722748 0.001172366 -0.000538623 0.001864875 -0.002618522 0.002400368 0.001565524 -0.004054554 -0.003692388 -0.002512794 0.003194035 -0.003599034 -0.000312578 -0.002100657 0.001854101 0.000478239 0.000629123 0.004825124 -0.002433325 -0.002304077 -0.000527123 0.003004178 -0.002589016 -0.001719604 -0.003395967 -0.002700270 -0.000798907 -0.001448632 0.003510639 0.059669771 0.012109407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1554.68357977580 -1554.68360792313 -0.000028147336 -1554.68360783791 0.000000085224 -1554.68360799337 -0.000000155465 -1554.68360804966 -0.000000056284 -1554.68360805610 -0.000000006446 -1554.68360805637 -0.000000000266 -1554.68360805643 -0.000000000057 -1554.68360805644 -0.000000000017 -1554.68360806 9 1.548860463969e+03 -6.451901456809e+03 1.953615033338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699711 -100.690172 -18.746188 -14.055028 -10.013288 -9.971763 -9.964497 -9.960427 -9.954909 -9.930658 -9.928133 -9.926460 -9.921207 -9.913459 -9.910891 -9.901155 -9.895019 -9.178319 -9.168806 -7.004135 -6.994570 -6.990480 -6.990196 -6.981010 -6.980685 -0.960757 -0.874771 -0.795141 -0.785169 -0.772905 -0.725051 -0.705526 -0.697061 -0.674315 -0.636896 -0.628883 -0.592880 -0.587141 -0.557316 -0.535963 -0.508376 -0.487878 -0.461917 -0.442190 -0.438521 -0.430505 -0.418952 -0.412871 -0.395998 -0.385228 -0.381789 -0.375446 -0.372996 -0.370392 -0.367776 -0.360678 -0.353725 -0.349856 -0.343233 -0.340686 -0.331228 -0.315173 -0.312538 -0.305006 -0.268770 -0.264007 -0.260363 -0.254543 -0.234994 -0.229222 -0.226154 -0.209703 -0.068110 -0.048227 -0.043205 -0.033922 -0.016714 0.057222 0.072412 0.075023 0.081393 0.086339 0.089359 0.096817 0.103958 0.108239 0.112757 0.119460 0.127852 0.138337 0.143646 0.150926 0.156969 0.161178 0.164025 0.167153 0.169726 0.176666 0.183118 0.188031 0.196964 0.211794 0.213865 0.223032 0.230203 0.241878 0.244096 0.249274 0.262509 0.266967 0.269747 0.273855 0.283514 0.290240 0.292483 0.307451 0.317506 0.322815 0.334282 0.340786 0.359893 0.363060 0.367781 0.373998 0.379781 0.386476 0.390949 0.398757 0.401699 0.404754 0.419339 0.425014 0.443222 0.452609 0.457810 0.471759 0.478823 0.491858 0.494986 0.499873 0.548988 0.573429 0.578803 0.589323 0.613778 0.626550 0.627241 0.646508 0.668640 0.681621 0.697575 0.710751 0.713741 0.725423 0.731899 0.743971 0.764971 0.779181 0.796614 0.811124 0.856850 0.862091 0.873634 0.888197 0.900130 0.911106 0.918756 0.929249 0.946067 0.968982 0.981604 1.004939 1.010379 1.035639 1.057476 1.070259 1.080450 1.086183 1.103972 1.114323 1.129836 1.141181 1.157861 1.167394 1.184142 1.200487 1.236381 1.240906 1.269987 1.306720 1.330091 1.425021 1.448785 1.487503 1.723517 5.894649 5.895689 5.903678 5.905306 5.912738 5.921346 8.646373 8.676347 22.302855 22.460642 22.482943 22.512858 22.570706 22.575153 22.592459 22.613119 22.632346 22.637440 22.679269 22.706273 22.794851 31.480631 41.566856 217.519920 217.553119 137.017145 137.017138 29.117184 22.046717 15.955953 15.957675 15.958022 15.957744 15.957954 15.955219 15.956323 15.952951 15.954227 15.954674 15.953798 15.955962 15.955504 21.398401 21.398386 20.479751 20.479785 20.497489 20.497891 20.497408 20.497867 2.397081 2.061218 1.499510 2.307141 2.420694 1.578035 1.619097 2.091014 1.962016 1.601253 1.512458 1.692064 1.761888 1.438070 1.487510 1.399772 1.230779 1.269061 1.175967 1.231277 1.118541 1.339354 1.381666 1.457776 0.951789 1.314403 1.229162 1.474280 1.524188 1.760290 1.192300 1.532025 1.376612 1.594020 1.328513 1.477976 1.521206 1.135626 1.442675 2.345647 2.303694 2.332038 2.300552 1.330572 1.586966 1.812657 2.158628 1.777523 1.567760 2.293504 2.192166 2.262063 1.088964 1.241143 1.279762 1.327434 1.156399 1.148597 1.799104 1.346306 1.223942 1.429662 1.331002 1.281787 1.103191 1.160884 1.081947 1.072883 1.540408 1.004084 1.112769 1.184566 1.063772 1.475936 1.408664 1.354333 1.114299 1.376630 1.748341 1.246795 1.465833 1.219405 1.242826 1.326561 1.611383 1.169123 1.579348 1.647659 1.724705 1.689383 1.641565 1.515583 1.823845 1.619555 1.573256 1.920526 2.183519 1.715347 1.956155 2.088298 2.250904 2.051105 2.381733 2.068955 2.370832 2.377554 2.417717 1.901295 1.940035 1.890994 1.657806 2.145399 2.267393 2.313778 2.258228 2.233531 1.870760 2.830765 2.748869 2.304805 3.205095 3.136827 2.510119 2.594415 2.718450 2.778934 2.538189 2.950630 2.842972 2.936971 2.613907 2.548597 2.565914 2.609156 2.595482 2.855517 2.961673 2.873994 3.012204 2.754564 3.054028 2.971371 2.960245 2.948942 3.016513 2.958068 2.937437 3.024896 2.961391 2.697532 2.763646 2.780137 2.867639 2.793170 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9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97399 1.01223 1.08216 0.92831 1.78273 1.80288 1.80180 0.22927 0.22778 0.22782 0.66424 0.91988 0.90648 0.58720 0.98085 0.96261 0.74383 1.22404 0.97399 1.01231 1.08302 0.92642 1.80269 1.78821 1.79645 0.22772 0.22884 0.22819 0.91836 0.73388 0.83896 0.96760 0.70079 0.85080 1.13252 0.85917 0.97114 0.87812 1.27871 1.06393 1.03105 0.40982 0.26563 0.37025 1.15926 0.83104 0.82247 0.70416 0.95192 0.98131 1.12653 0.09061 0.11360 0.36315 1.17430 0.81385 0.74797 0.46180 0.88327 0.86816 0.86686 -0.04985 0.05522 0.00158 1.17432 0.81423 0.73685 0.61441 0.76230 0.95074 0.92414 0.05805 0.14153 0.14130 1.17432 0.81423 0.73487 0.63248 0.97672 0.78274 0.87898 0.20096 0.02587 0.12456 1.17453 0.81387 0.78633 0.30984 0.90613 0.83086 0.74934 0.09171 0.04985 0.18239 1.17443 0.81383 0.75643 0.42973 0.91329 0.82115 0.83074 -0.09477 0.04017 0.00775 1.17438 0.81397 0.75368 0.52992 0.92329 0.83489 0.85549 0.06682 0.17922 0.19660 1.17438 0.81395 0.74936 0.57464 0.91204 0.85016 0.85520 0.18112 0.22997 0.24179 1.17444 0.81402 0.76044 0.38693 0.89984 0.82931 0.83608 -0.12098 -0.00750 -0.03614 1.17447 0.81411 0.73538 0.76868 0.68865 0.97367 0.92117 0.07890 0.26177 0.17129 1.17448 0.81408 0.73659 0.76916 0.97507 0.73928 0.86628 0.27844 0.07636 0.14496 1.17438 0.81405 0.74967 0.55766 0.91426 0.84645 0.85633 0.11233 0.21727 0.17996 1.17418 0.81428 0.72175 0.74159 0.92368 0.90314 0.91023 0.22481 0.20324 0.20720 1.17419 0.81432 0.72342 0.73157 0.87095 0.93104 0.93137 0.14925 0.24020 0.24159 0.51381 0.26106 0.50711 0.21715 0.51134 0.24460 0.50940 0.21673 0.51710 0.25506 0.51625 0.24459 0.51157 0.23170 0.50752 0.17985 0.51121 0.22124 0.51172 0.21224 0.51576 0.24606 0.51208 0.26361 0.50403 0.22315 0.50843 0.27257 0.50965 0.26140 0.50630 0.25533 0.50989 0.26312 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 O N C C 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 H H H -0.058081 -0.046094 -0.260337 -0.144042 0.176848 -0.317874 -0.345733 0.105149 0.307263 -0.328279 -0.582609 0.463562 -0.588090 -0.574694 -0.422352 -0.824109 -0.807885 0.225132 0.275749 0.244054 0.273869 0.227840 0.239154 0.256736 0.312623 0.267549 0.276047 0.238180 0.224311 0.272815 0.218997 0.228950 0.238365 0.226988 0.00000 -1.32542520e+00 -5.42699033e-01 -4.04808232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3689 -1.3794 -1.0289 3.7830 -119.9956 -129.7951 -112.6756 -5.8204 0.6955 -10.6979 0.8265 -8.9730 8.1465 -5.8204 0.6955 -10.6979 -301.2447 129.5283 36.6628 -66.1228 0.1126 10.6035 -47.0395 21.8805 10.4215 2.8881 -6460.1088 -2853.0614 -518.4576 -13.8413 33.8237 131.6908 4.8153 -27.6958 45.3917 -1456.0799 -1070.7810 -504.4211 -19.9325 8.6395 28.5132 0 -1554.6836081 4.317E-9 9.325E-6 0.6145129,-6.6712269,6.056714,-4.3273186,0.5170747,-7.9536503 C01 [X(C13H17Cl2N1O1)] -1.3254252 -0.542699 -0.4048082 @ -0.000011291 -0.000001928 -0.000000171 -0.000002714 -0.000010398 -0.000014292 -0.000005553 0.000005125 0.000000745 -0.000013020 0.000022696 0.000018204 0.000011681 0.000008676 -0.000021445 -0.000014030 -0.000000611 -0.000012224 0.000003437 -0.000027807 -0.000004293 0.000025134 -0.000020439 0.000007897 -0.000021398 0.000002557 0.000004004 0.000003428 -0.000007160 0.000008288 0.000006551 0.000001041 -0.000005786 0.000004179 -0.000005596 0.000011716 0.000025153 0.000010640 -0.000004510 -0.000001790 0.000006216 -0.000013864 -0.000005863 -0.000000325 0.000007910 0.000005215 -0.000007761 0.000012516 0.000004222 -0.000005324 0.000007204 0.000000062 -0.000007953 -0.000005618 -0.000000084 -0.000006212 -0.000000977 0.000003540 0.000013507 0.000003045 -0.000002717 0.000015109 -0.000005761 0.000000450 0.000002262 -0.000001017 -0.000002049 0.000000450 0.000007213 -0.000005857 -0.000000170 -0.000007684 -0.000005884 0.000001384 -0.000001730 0.000006214 0.000006411 -0.000003591 0.000007182 -0.000017281 -0.000009045 -0.000000842 -0.000003232 -0.000003432 -0.000000001 0.000008559 0.000007023 -0.000001598 0.000006510 0.000009876 -0.000003208 0.000005868 0.000003582 -0.000006220 0.000004745 0.000013043 -0.000002278 0.000008777 -0.000006337 -0.000000055 -0.000008339 -0.000000492 257.0511999999999 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249741 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21123.inp" -scrdir="/scratch/" chk=000249741-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 000249741 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 16 14 12 12 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 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 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| 0.000098 0.000031 0.044027 0.014420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.462505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.7423214315 220 500 220 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 257.0511999999999 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953195 0.000000 4.641323 6.377952 0.000000 4.150977 4.152488 2.320798 0.000000 6.337559 5.201792 2.431449 2.499537 0.000000 2.796062 4.871019 2.729552 1.485033 3.850689 0.000000 4.942266 2.794103 3.689289 1.479757 2.974322 2.534186 0.000000 4.889190 5.195251 1.272630 1.404250 1.508505 2.465360 2.552933 0.000000 7.060947 6.148942 3.111777 3.608061 1.427646 4.883261 3.969286 2.545077 0.000000 7.238595 4.867326 3.485068 3.161867 1.416740 4.532576 3.308612 2.533942 2.457973 0.000000 8.451482 6.661660 4.430730 4.816012 2.440167 6.180098 4.929071 3.827902 1.415272 2.797168 0.000000 9.164040 6.415615 5.112847 5.213681 2.857513 6.647408 5.156755 4.363474 2.486422 2.452704 1.418634 0.000000 1.888074 5.756317 3.153421 2.488008 4.544042 1.537854 3.348652 3.171864 5.218775 5.532456 6.595776 7.330478 0.000000 5.701401 1.887885 4.671090 2.499879 3.843390 3.254625 1.538519 3.562988 5.034312 3.610972 5.790408 5.656861 4.415299 0.000000 8.605306 5.540477 4.704980 4.511389 2.460908 5.920614 4.443223 3.835457 2.849029 1.409829 2.431048 1.416891 6.853623 4.644218 0.000000 6.639217 6.983904 3.126166 4.003939 2.570274 4.986641 4.542414 2.978990 1.518474 3.861071 2.544880 3.867713 4.871397 5.866487 4.366980 0.000000 10.668151 7.422553 6.601761 6.700566 4.375178 8.148020 6.522054 5.881391 3.871713 3.849591 2.554647 1.517934 8.823742 6.906534 2.555949 5.095870 0.000000 2.918253 4.368494 3.779703 2.119944 4.595270 1.103657 2.615284 3.358202 5.715806 5.051027 6.933909 7.263175 2.179120 2.903387 6.414617 5.936535 8.726035 0.000000 3.001512 5.678132 2.474029 2.116764 4.065378 1.102146 3.396150 2.617163 5.147239 4.681608 6.442485 6.870794 2.165292 3.917100 6.087932 5.272191 8.377739 1.794541 0.000000 4.526905 2.887384 4.284754 2.120001 3.869974 2.672797 1.107131 3.300125 4.665364 4.366004 5.669096 6.034167 3.068948 2.166983 5.448934 4.962668 7.365589 2.580817 3.720086 0.000000 5.808980 2.999728 3.887963 2.119349 2.513647 3.431427 1.101452 2.653648 3.272892 2.837589 4.055311 4.283073 4.073056 2.172375 3.745759 3.985693 5.588649 3.680738 4.220565 1.782859 0.000000 7.024424 4.496609 3.661747 3.032107 2.176270 4.241564 3.192470 2.733355 3.449163 1.096342 3.892914 3.441262 5.472879 3.081978 2.170054 4.742194 4.724424 4.592400 4.303070 4.299531 3.040148 0.000000 9.118486 7.536804 5.178618 5.713286 3.431042 7.027183 5.815322 4.705828 2.164965 3.894668 1.097508 2.172990 7.268037 6.771881 3.424741 2.725931 2.749291 7.823179 7.310566 6.446526 4.901779 4.990325 0.000000 2.427184 5.374317 3.846175 2.771485 4.757467 2.210738 3.160427 3.597026 5.301209 5.754679 6.613944 7.380040 1.100718 4.343621 6.991167 4.909230 8.822947 2.572729 3.103397 2.562255 3.794522 5.782378 7.223823 0.000000 2.435224 6.526638 2.635944 2.824773 4.349692 2.190805 3.900866 2.999866 4.817981 5.508198 6.229078 7.106249 1.098017 5.105521 6.779175 4.243882 8.593444 3.095502 2.469264 3.780551 4.420801 5.599931 6.809849 1.817819 0.000000 5.230008 2.427096 4.918630 2.782202 4.584046 3.018593 2.212426 3.996462 5.848251 4.411637 6.715931 6.617177 4.265270 1.100094 5.542760 6.570821 7.902761 2.353323 3.591893 2.566334 3.109026 3.728056 7.710436 4.309805 5.086570 0.000000 6.454555 2.429622 4.688174 2.864705 3.565640 3.809082 2.205609 3.572699 4.831348 2.957313 5.419167 5.060234 5.106601 1.098573 3.888950 5.890994 6.249655 3.617495 4.244362 3.096878 2.500251 2.256702 6.461187 5.172409 5.656021 1.808859 0.000000 9.358365 5.691480 5.579954 5.240145 3.449242 6.603927 5.062423 4.705099 3.944995 2.173456 3.430077 2.180641 7.669998 4.945848 1.096179 5.462776 2.768659 6.976242 6.732042 6.092577 4.437344 2.493172 4.337302 7.822202 7.677992 5.804973 4.035887 0.000000 7.578488 7.744624 4.194869 5.060910 3.480885 6.055456 5.462266 4.068404 2.173967 4.631723 2.637433 4.055513 5.840683 6.785371 4.862012 1.102941 5.029074 6.988492 6.365756 5.822902 4.786192 5.604789 2.352026 5.783744 5.180440 7.552387 6.792277 5.938382 0.000000 6.369534 7.609019 2.652243 4.144760 2.909516 4.901390 4.997412 2.967293 2.168758 4.221804 3.245631 4.484377 4.743068 6.286383 4.857907 1.104297 5.737997 5.944593 4.977967 5.443300 4.636447 4.988067 3.453346 4.997329 3.942064 6.858463 6.289426 5.927684 1.794082 0.000000 5.905671 6.514164 3.176985 3.605542 2.872621 4.469234 4.035158 2.917346 2.185817 4.224499 3.315295 4.556559 4.134449 5.490991 4.906253 1.106701 5.824283 5.367576 4.934317 4.236278 3.567793 4.988439 3.545176 4.003042 3.584922 6.147003 5.718355 5.986596 1.786553 1.772831 0.000000 11.133049 8.378477 6.934486 7.320641 4.891862 8.731896 7.265442 6.366598 4.122512 4.598599 2.728061 2.180575 9.284966 7.795205 3.421756 5.117994 1.104144 9.402537 8.922087 8.069196 6.323742 5.542858 2.519186 9.300080 8.936307 8.779495 7.185886 3.749069 4.850353 5.698139 5.954198 0.000000 10.994420 7.200424 7.210621 7.017008 4.868809 8.495751 6.612637 6.364018 4.355993 4.352396 3.070709 2.175527 9.129386 6.966086 3.101163 5.521761 1.107486 8.994426 8.851120 7.364854 5.605065 5.197015 3.161215 9.000549 8.979540 8.017795 6.379565 3.233990 5.392306 6.310556 6.103547 1.780416 0.000000 11.214208 7.721498 7.076338 7.169014 4.899964 8.593720 7.011742 6.371507 4.636189 4.106381 3.433368 2.179916 9.414467 7.188555 2.714509 5.954944 1.103925 9.118342 8.739765 7.933398 6.158276 4.801814 3.752708 9.487231 9.224012 8.137939 6.399144 2.509465 5.982353 6.496212 6.706281 1.787482 1.780866 0.000000 C13H17Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:17,16,15,10,13,14,6,7,11,12,9,5,8,1,2,4,3/E:(5,6)(7,8)(14,15)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClO1NC3CCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4s5;s5;s5;s9;s11;s1s6;s2s7;s10s12;s9;s12;s6;s6;s7;s7;s10;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4365400 0.2075421 0.1522876 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= 10440 NPrTT= 51127 LenC2= 9148 LenP2D= 28966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1554.37621437069 -1554.18380653833 0.192407832357 -1554.46592532514 -0.282118786806 -1554.58002478841 -0.114099463265 -1554.67213402680 -0.092109238397 -1554.68227159764 -0.010137570841 -1554.68351484790 -0.001243250260 -1554.68367524791 -0.000160400008 -1554.68367923318 -0.000003985267 -1554.68361492205 0.000064311129 -1554.68361306554 0.000001856508 -1554.68361573324 -0.000002667701 -1554.68361562362 0.000000109623 -1554.68361583070 -0.000000207079 -1554.68361583727 -0.000000006576 -1554.68361583759 -0.000000000321 -1554.68361583759 0.000000000001 -1554.68361584 17 1.548860459693e+03 -6.451901267509e+03 1.953614870547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.31D+02 6.85D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.17D+02 1.69D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.25D-01 4.49D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.41D-05 8.25D-04. 67 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.76D-09 8.17D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 9.99D-13 9.08D-08. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.90D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.894 -9.540 166.198 -6.801 -9.408 120.701 355.609 -26.258 305.141 -21.806 -17.171 221.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2418.600S Sat Feb 3 03:17:57 2018 -100.69971 -100.69017 -18.74619 -14.05504 -10.01330 -9.97176 -9.96449 -9.96043 -9.95491 -9.93066 -9.92813 -9.92647 -9.92121 -9.91346 -9.91089 -9.90116 -9.89502 -9.17832 -9.16880 -7.00413 -6.99457 -6.99048 -6.99019 -6.98101 -6.98068 -0.96076 -0.87477 -0.79514 -0.78517 -0.77290 -0.72505 -0.70553 -0.69706 -0.67432 -0.63690 -0.62888 -0.59288 -0.58714 -0.55732 -0.53596 -0.50838 -0.48788 -0.46192 -0.44219 -0.43852 -0.43050 -0.41895 -0.41287 -0.39600 -0.38523 -0.38179 -0.37545 -0.37300 -0.37039 -0.36778 -0.36068 -0.35372 -0.34986 -0.34323 -0.34069 -0.33123 -0.31517 -0.31254 -0.30501 -0.26877 -0.26401 -0.26036 -0.25454 -0.23500 -0.22923 -0.22616 -0.20971 -0.06812 -0.04823 -0.04321 -0.03392 -0.01672 0.05722 0.07241 0.07502 0.08139 0.08633 0.08936 0.09682 0.10396 0.10824 0.11276 0.11946 0.12785 0.13833 0.14364 0.15092 0.15697 0.16118 0.16401 0.16716 0.16972 0.17666 0.18312 0.18803 0.19696 0.21178 0.21386 0.22302 0.23019 0.24188 0.24409 0.24927 0.26251 0.26696 0.26975 0.27385 0.28352 0.29024 0.29249 0.30746 0.31752 0.32282 0.33429 0.34079 0.35990 0.36307 0.36777 0.37399 0.37978 0.38647 0.39094 0.39877 0.40171 0.40474 0.41935 0.42501 0.44321 0.45260 0.45781 0.47178 0.47883 0.49184 0.49497 0.49987 0.54899 0.57342 0.57880 0.58932 0.61379 0.62655 0.62724 0.64649 0.66863 0.68162 0.69757 0.71074 0.71373 0.72542 0.73189 0.74396 0.76496 0.77917 0.79661 0.81113 0.85685 0.86209 0.87363 0.88819 0.90012 0.91110 0.91876 0.92925 0.94607 0.96899 0.98161 1.00494 1.01037 1.03564 1.05747 1.07026 1.08045 1.08618 1.10397 1.11433 1.12984 1.14118 1.15787 1.16738 1.18414 1.20048 1.23637 1.24090 1.26999 1.30672 1.33008 1.42502 1.44879 1.48750 1.72350 5.89464 5.89569 5.90368 5.90531 5.91275 5.92135 8.64637 8.67635 22.30285 22.46064 22.48295 22.51286 22.57070 22.57515 22.59246 22.61312 22.63234 22.63744 22.67927 22.70627 22.79485 31.48062 41.56685 217.51992 217.55312 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 O N C C 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 H H H -0.058085 -0.046083 -0.260311 -0.144028 0.176995 -0.317842 -0.345557 0.105036 0.307269 -0.328482 -0.582550 0.463601 -0.588092 -0.574726 -0.422467 -0.824087 -0.807869 0.225123 0.275738 0.244005 0.273823 0.227888 0.239146 0.256736 0.312624 0.267546 0.276044 0.238204 0.224314 0.272817 0.218987 0.228941 0.238360 0.226982 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 Cl Cl O N C C C C C C C C C C C C C -0.058085 -0.046083 -0.260311 -0.144028 0.176995 0.183018 0.172271 0.105036 0.307269 -0.100593 -0.343404 0.463601 -0.018731 -0.031136 -0.184263 -0.107969 -0.113586 0.00000 -1.31605599e+00 5.60283813e-01 4.11907452e-01 2.27894237e+02 -9.53990074e+00 1.66197685e+02 -6.80122601e+00 -9.40814073e+00 1.20701127e+02 -32.1451 -0.0026 -0.0024 -0.0016 3.0885 7.8573 8.7480 28.1829 30.7040 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 -32.1395 28.0804 30.6215 39.3031 41.1279 77.3218 82.9210 102.0346 119.5271 131.1005 164.4202 183.3704 204.5389 213.3333 232.8695 246.0251 270.3403 299.8590 334.9929 379.9260 408.6434 432.3995 444.4603 499.7217 534.7388 579.9630 584.9255 660.9947 692.9595 710.8255 717.2916 734.9361 756.6259 776.5436 779.5195 831.6374 893.2666 898.1735 935.8172 958.0104 984.6763 998.3451 1013.7563 1022.8569 1044.6572 1046.3911 1049.2234 1050.5225 1086.4247 1121.1467 1144.3308 1168.2988 1212.4818 1231.1353 1246.8273 1258.6347 1260.6051 1282.6079 1289.7960 1303.3352 1356.9719 1363.8672 1365.1528 1391.3831 1397.3649 1400.7099 1404.8334 1445.2366 1455.0619 1460.7576 1463.7344 1468.3452 1472.7954 1473.5258 1476.0789 1497.2582 1555.6491 1578.8383 1620.2346 2976.8710 2981.7362 3005.4153 3031.6010 3058.7031 3061.5889 3063.8629 3065.3307 3087.8328 3093.8392 3094.5359 3101.0323 3116.0723 3119.9533 3143.6674 3151.9806 3157.1752 1.0131 5.7339 6.3754 6.3747 7.9314 3.8532 4.0328 3.2365 2.5304 1.0987 4.3627 4.8601 2.7868 4.0784 4.7183 6.1271 3.0816 3.8476 3.6850 3.2438 4.1612 3.0515 3.9101 3.7023 5.1187 4.7762 3.5861 6.3096 5.6971 4.9726 5.0834 4.6183 3.4452 1.1692 1.2820 1.4146 1.3680 3.0708 3.4063 1.3670 1.4792 1.4867 1.6993 1.5101 2.5441 1.9969 4.4273 1.6122 1.9355 1.4719 1.5327 1.6668 2.0621 2.1130 2.3801 1.1619 1.1836 1.4764 1.6509 1.2477 1.2603 3.1449 1.6188 2.0666 1.2384 1.6826 1.7454 1.1055 1.0948 1.1304 1.0611 1.1341 1.1397 1.0599 1.2619 2.0610 7.4673 6.5542 6.2831 1.0388 1.0383 1.0659 1.0603 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