Gaussian 09 GINC-KIMIK2024 CBGUSER 000248066 EM64L-G09RevD.01 28-Jan-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 252.02820319999984 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20817.inp" -scrdir="/scratch/" chk=000248066.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 000248066 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 35 35 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 10 11 16 8 6 7 8 10 17 18 11 19 20 9 12 13 21 22 23 24 14 25 15 26 16 27 16 28 1.7886 1.7872 1.3326 1.2182 1.4859 1.4791 1.4054 1.5316 1.1123 1.1205 1.533 1.1157 1.1158 1.4975 1.4019 1.4022 1.1045 1.1087 1.106 1.1064 1.3965 1.0916 1.3962 1.0915 1.3988 1.09 1.3992 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 10 10 17 5 5 5 11 11 19 4 4 5 8 8 12 1 1 1 6 6 21 2 2 2 7 7 23 9 9 14 9 9 15 12 12 16 13 13 16 3 3 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 5 9 9 12 13 13 6 21 22 21 22 22 7 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 117.3687 118.8038 123.8004 110.1333 110.0197 109.1574 111.0565 109.5481 106.853 110.5653 109.6577 110.33 110.2665 110.0341 105.8862 119.546 123.5231 116.9308 119.3008 119.7112 120.9014 107.9388 107.9504 108.0518 112.7801 111.4979 108.4587 107.8984 108.0727 108.0173 112.4381 112.112 108.1399 120.0042 120.1392 119.8523 120.0042 120.1311 119.8631 117.92 120.8252 121.253 117.9216 120.8359 121.2411 118.3929 118.3678 123.2392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 5 5 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 28 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 17 18 10 17 18 11 19 20 11 19 20 4 9 4 9 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 3 15 3 15 3 14 3 14 92.2634 -30.4787 -147.4298 -89.5578 147.7001 30.7489 88.793 -33.0021 -149.2547 -89.2865 148.9184 32.6658 1.0998 -179.0023 179.1534 -0.9486 -172.6823 -53.5188 68.7906 -50.5514 68.6121 -169.0785 67.2469 -173.5897 -51.2803 -177.4317 -58.3492 63.7483 -55.9959 63.0866 -174.8158 60.4422 179.5247 -58.3778 -83.3652 93.2813 96.7413 -86.6122 177.7384 -1.5114 1.1329 -178.1169 -177.657 1.8822 -1.0653 178.4739 -0.5172 179.9564 178.7348 -0.7916 0.3861 179.9572 -179.1543 0.4168 179.9108 -0.1573 -0.565 179.3669 -179.8451 0.223 0.5856 -179.3463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7251 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.24D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00331 0.00353 0.00391 0.00597 0.01033 0.01741 0.01891 0.02101 0.02103 0.02110 0.02114 0.02124 0.02133 0.02185 0.02783 0.04272 0.04588 0.04777 0.04883 0.05257 0.05392 0.05515 0.05788 0.05831 0.08902 0.09261 0.12357 0.12600 0.14737 0.15840 0.15913 0.15970 0.16002 0.16009 0.16105 0.16143 0.19060 0.20113 0.20715 0.22048 0.22315 0.22595 0.23192 0.24182 0.24690 0.24800 0.24999 0.25616 0.27127 0.27605 0.29314 0.29384 0.31499 0.32029 0.32083 0.32300 0.32448 0.32839 0.33022 0.33094 0.33187 0.33589 0.34595 0.34644 0.34821 0.34923 0.35308 0.38229 0.41682 0.41956 0.44917 0.45751 0.46154 0.47626 0.50065 0.52124 0.92985 RFO step: Lambda=-2.76435681D-08. 1 2 0.00101458 0.00000074 0.00000054 0.00000006 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 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 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 3.56579 3.56530 2.65756 2.40431 2.81235 2.80170 2.65389 2.90295 2.08423 2.08502 2.91074 2.08705 2.07664 2.84794 2.68145 2.68307 2.07892 2.07592 2.07903 2.07894 2.66396 2.06803 2.66659 2.07035 2.65766 2.06633 2.65641 2.06635 2.04470 2.03366 2.17513 1.91820 1.90145 1.91609 1.91893 1.90602 1.90307 1.92792 1.90561 1.93233 1.91613 1.90111 1.88012 2.10305 2.10073 2.07901 2.05876 2.13539 2.08306 1.89992 1.84741 1.85190 1.96450 1.94828 1.94486 1.90079 1.84699 1.85088 1.97113 1.95448 1.93207 2.10770 2.07680 2.09853 2.10614 2.09712 2.07907 2.06144 2.12546 2.09620 2.06189 2.12453 2.09675 2.06950 2.06816 2.14544 1.97515 -0.12838 -2.21123 -1.41355 2.76611 0.68325 1.36013 -0.74860 -2.81567 -1.51225 2.66220 0.59513 -0.07557 3.03574 2.79835 -0.37353 -3.08792 -1.04545 1.15684 -0.99499 1.04748 -3.03341 1.09237 3.13484 -0.94606 -3.08004 -1.03356 1.16180 -0.97759 1.06889 -3.01894 1.07724 3.12371 -0.96411 -0.77378 2.24967 2.39805 -0.86168 3.06676 -0.05611 0.03965 -3.08322 -3.04400 0.05276 -0.02213 3.07463 -0.02537 3.13004 3.09727 -0.03050 -0.00873 3.12537 -3.10595 0.02816 -3.13387 -0.00679 -0.00586 3.12122 -3.13239 0.02370 0.01657 -3.11053 -0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00005 -0.00005 0.00001 -0.00003 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00006 0.00014 0.00020 -0.00011 0.00006 -0.00002 -0.00008 -0.00004 -0.00011 -0.00006 0.00011 0.00003 0.00004 -0.00002 -0.00007 0.00002 0.00005 0.00002 -0.00003 0.00002 -0.00008 0.00001 0.00004 0.00002 -0.00003 0.00005 0.00009 0.00001 0.00000 -0.00009 -0.00002 0.00002 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00080 0.00077 0.00086 0.00100 0.00097 0.00106 0.00020 0.00026 0.00025 0.00001 0.00007 0.00006 0.00022 0.00023 0.00041 0.00042 0.00007 0.00004 0.00009 0.00004 0.00001 0.00006 -0.00008 -0.00011 -0.00005 -0.00005 -0.00003 -0.00009 -0.00017 -0.00015 -0.00021 -0.00015 -0.00012 -0.00019 -0.00022 -0.00015 -0.00022 -0.00016 0.00003 -0.00003 -0.00004 -0.00009 0.00002 -0.00007 0.00009 0.00000 -0.00003 -0.00006 0.00002 -0.00001 -0.00008 -0.00009 0.00001 0.00000 0.00005 0.00004 0.00009 0.00007 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00008 0.00003 0.00007 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00009 0.00002 -0.00006 0.00009 -0.00006 0.00008 -0.00009 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00007 0.00005 0.00001 0.00009 -0.00005 -0.00004 -0.00004 0.00006 -0.00003 -0.00004 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00007 0.00003 0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00105 0.00115 0.00113 0.00054 0.00063 0.00061 -0.00066 -0.00055 -0.00059 -0.00010 0.00000 -0.00004 0.00024 0.00015 -0.00033 -0.00041 0.00019 0.00020 0.00020 0.00011 0.00012 0.00012 0.00005 0.00006 0.00006 -0.00001 0.00004 -0.00004 -0.00007 -0.00002 -0.00010 -0.00006 -0.00002 -0.00010 0.00009 0.00004 0.00017 0.00012 0.00000 0.00014 0.00004 0.00018 -0.00018 -0.00013 -0.00023 -0.00018 0.00014 0.00006 0.00000 -0.00008 0.00022 0.00013 0.00018 0.00008 -0.00013 -0.00014 -0.00005 -0.00007 -0.00005 -0.00004 0.00004 0.00006 -0.00015 -0.00014 -0.00002 0.00001 0.00003 -0.00005 -0.00008 0.00005 0.00002 0.00003 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00012 -0.00004 0.00008 0.00029 -0.00018 0.00014 -0.00011 -0.00010 -0.00004 -0.00014 -0.00005 0.00014 -0.00004 0.00009 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00013 0.00005 0.00005 -0.00001 -0.00003 0.00006 0.00016 0.00005 0.00002 -0.00016 -0.00009 0.00004 0.00000 0.00007 -0.00006 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00185 0.00192 0.00199 0.00153 0.00161 0.00167 -0.00046 -0.00030 -0.00034 -0.00010 0.00007 0.00002 0.00046 0.00038 0.00008 0.00001 0.00026 0.00024 0.00029 0.00015 0.00013 0.00018 -0.00003 -0.00005 0.00001 -0.00006 0.00001 -0.00014 -0.00024 -0.00017 -0.00031 -0.00021 -0.00014 -0.00029 -0.00013 -0.00011 -0.00005 -0.00003 0.00003 0.00012 0.00001 0.00010 -0.00016 -0.00021 -0.00014 -0.00019 0.00011 0.00000 0.00002 -0.00008 0.00015 0.00004 0.00019 0.00009 -0.00007 -0.00010 0.00003 0.00000 -0.00006 -0.00003 0.00005 0.00008 3.56564 3.56517 2.65754 2.40432 2.81238 2.80165 2.65381 2.90300 2.08424 2.08505 2.91079 2.08702 2.07665 2.84796 2.68142 2.68310 2.07892 2.07589 2.07904 2.07893 2.66399 2.06803 2.66656 2.07034 2.65762 2.06634 2.65644 2.06635 2.04457 2.03362 2.17521 1.91849 1.90127 1.91624 1.91881 1.90592 1.90303 1.92779 1.90555 1.93247 1.91609 1.90120 1.88012 2.10307 2.10070 2.07902 2.05874 2.13542 2.08304 1.89980 1.84747 1.85195 1.96449 1.94825 1.94493 1.90095 1.84704 1.85090 1.97097 1.95439 1.93211 2.10769 2.07687 2.09847 2.10615 2.09714 2.07903 2.06146 2.12545 2.09619 2.06189 2.12453 2.09674 2.06952 2.06816 2.14542 1.97700 -0.12645 -2.20924 -1.41201 2.76772 0.68493 1.35967 -0.74890 -2.81601 -1.51235 2.66227 0.59515 -0.07511 3.03612 2.79843 -0.37352 -3.08766 -1.04521 1.15713 -0.99483 1.04762 -3.03323 1.09234 3.13479 -0.94605 -3.08010 -1.03355 1.16166 -0.97783 1.06872 -3.01925 1.07703 3.12357 -0.96440 -0.77391 2.24956 2.39800 -0.86171 3.06679 -0.05600 0.03966 -3.08312 -3.04416 0.05256 -0.02227 3.07444 -0.02526 3.13005 3.09729 -0.03059 -0.00859 3.12541 -3.10576 0.02824 -3.13394 -0.00689 -0.00583 3.12123 -3.13244 0.02367 0.01662 -3.11045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.005243 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.308662e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 10 11 16 8 6 7 8 10 17 18 11 19 20 9 12 13 21 22 23 24 14 25 15 26 16 27 16 28 1.8869 1.8867 1.4063 1.2723 1.4882 1.4826 1.4044 1.5362 1.1029 1.1033 1.5403 1.1044 1.0989 1.5071 1.419 1.4198 1.1001 1.0985 1.1002 1.1001 1.4097 1.0944 1.4111 1.0956 1.4064 1.0935 1.4057 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 5 10 10 17 5 5 5 11 11 19 4 4 5 8 8 12 1 1 1 6 6 21 2 2 2 7 7 23 9 9 14 9 9 15 12 12 16 13 13 16 3 3 14 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 5 9 9 12 13 13 6 21 22 21 22 22 7 23 24 23 24 24 14 25 25 15 26 26 16 27 27 16 28 28 14 15 15 117.1524 116.5201 124.6259 109.905 108.9451 109.7841 109.9464 109.2071 109.0376 110.462 109.1833 110.7144 109.7861 108.9254 107.7231 120.4959 120.363 119.1182 117.9582 122.349 119.3503 108.8575 105.849 106.1058 112.5576 111.6284 111.4326 108.9071 105.8249 106.0474 112.9372 111.9833 110.6996 120.7622 118.9919 120.2372 120.673 120.1561 119.1219 118.112 121.7798 120.1035 118.1375 121.7263 120.1347 118.5736 118.4966 122.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 5 5 8 8 13 13 8 8 12 12 9 9 25 25 9 9 26 26 12 12 27 27 13 13 28 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 17 18 10 17 18 11 19 20 11 19 20 4 9 4 9 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 3 15 3 15 3 14 3 113.1677 -7.3554 -126.6944 -80.9903 158.4866 39.1476 77.9298 -42.8915 -161.3261 -86.6457 152.5329 34.0984 -4.3299 173.9349 160.3336 -21.4015 -176.9247 -59.8997 66.2821 -57.0084 60.0165 -173.8017 62.5881 179.613 -54.2052 -176.4732 -59.2186 66.5662 -56.0119 61.2427 -172.9725 61.7211 178.9757 -55.2395 -44.3344 128.8967 137.3983 -49.3705 175.7123 -3.2151 2.2719 -176.6555 -174.4083 3.023 -1.2681 176.1632 -1.4536 179.3384 177.4604 -1.7476 -0.5004 179.0707 -177.9579 1.6132 -179.5577 -0.3888 -0.3358 178.833 -179.4726 1.3579 0.9492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.02820319999984 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.907885 0.000000 10.248489 6.637063 0.000000 4.753376 6.057878 6.312238 0.000000 4.034771 4.035508 6.372979 2.268869 0.000000 2.689290 4.838386 7.837143 2.732885 1.485869 0.000000 4.815754 2.688485 6.118501 3.638977 1.479142 2.533062 0.000000 4.887863 4.933851 5.581960 1.218239 1.405388 2.489012 2.544763 0.000000 6.278503 4.810585 4.085202 2.396179 2.474677 3.845957 2.908488 1.497506 0.000000 1.788584 5.773885 8.494342 3.363386 2.473912 1.531595 3.345892 3.285457 4.586531 0.000000 5.710704 1.787167 6.279901 4.387716 2.476065 3.318933 1.532975 3.349496 3.525763 4.495138 0.000000 7.292595 4.846537 3.606482 3.224588 3.372992 4.694766 3.611258 2.502510 1.401873 5.701713 3.644984 0.000000 6.796906 5.324221 3.606237 3.296358 3.297872 4.653530 3.474200 2.508005 1.402190 5.018841 4.373370 2.439344 0.000000 8.592936 5.365453 2.346328 4.501501 4.622307 6.014846 4.597708 3.788220 2.423529 6.943656 4.546957 1.396516 2.820441 0.000000 8.172433 5.805430 2.346338 4.553037 4.567358 5.982394 4.490419 3.791587 2.423498 6.389464 5.155163 2.820406 1.396162 2.461738 0.000000 8.942803 5.797132 1.332575 5.004169 5.070247 6.523325 4.933549 4.249420 2.752639 7.198746 5.195078 2.395076 2.395106 1.398832 1.399197 0.000000 2.808800 4.408974 8.401185 3.727874 2.139312 1.112311 2.633795 3.354922 4.569374 2.192531 3.048944 5.244587 5.426251 6.532729 6.680938 7.121783 0.000000 2.942695 5.616383 8.129841 2.395814 2.134490 1.120496 3.407065 2.607859 4.069570 2.179389 3.951200 4.768861 5.044005 6.153301 6.370624 6.802330 1.793158 0.000000 4.370945 2.844495 7.023934 4.364847 2.131385 2.637938 1.115653 3.394003 3.908964 3.087645 2.186213 4.714015 4.275313 5.662618 5.300183 5.881306 2.508246 3.697455 0.000000 5.614866 2.882013 5.250635 3.911722 2.140046 3.422165 1.115837 2.723339 2.550766 3.996835 2.183370 3.328016 2.728870 4.059690 3.581086 4.129621 3.696924 4.255294 1.780814 0.000000 2.374187 5.433036 8.379721 4.028258 2.719992 2.208131 3.132720 3.675182 4.736792 1.104543 4.438426 5.921653 4.933162 7.045699 6.230151 7.140254 2.628318 3.120526 2.599846 3.632321 0.000000 2.378497 6.517782 8.314782 2.956882 2.822833 2.195360 3.915901 3.158945 4.439425 1.108708 5.154762 5.645791 4.749095 6.856929 6.132453 7.024642 3.115864 2.483051 3.852114 4.366065 1.795752 0.000000 5.333598 2.375614 7.268381 4.598912 2.757044 3.110250 2.206238 3.761845 4.261694 4.416054 1.105990 4.349506 5.249247 5.377010 6.134690 6.154914 2.543635 3.618447 2.579675 3.122585 4.513616 5.193984 0.000000 6.419718 2.375144 5.558448 4.219783 2.794448 3.835151 2.202508 3.209223 3.085888 5.115894 1.106411 2.819408 4.088358 3.660998 4.717468 4.503228 3.754927 4.239208 3.120776 2.541598 5.184504 5.611135 1.791456 0.000000 7.215778 4.897531 4.498542 3.247792 3.457217 4.575421 3.821179 2.707313 2.166499 5.785293 3.536637 1.091644 3.426187 2.158618 3.911838 3.390798 5.013001 4.473650 4.927191 3.837309 6.150344 5.812871 4.004115 2.602349 0.000000 6.298424 5.704422 4.498286 3.374644 3.323869 4.498276 3.584553 2.716069 2.166583 4.525358 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197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70362 -100.69750 -24.29567 -18.75183 -14.05015 -10.01536 -10.00703 -9.96656 -9.96507 -9.96032 -9.95690 -9.93698 -9.93580 -9.93569 -9.93206 -9.93183 -9.18405 -9.17792 -7.00955 -7.00343 -6.99594 -6.99567 -6.98982 -6.98953 -1.15393 -0.99244 -0.87852 -0.81625 -0.80975 -0.79980 -0.72091 -0.71552 -0.69585 -0.66651 -0.60114 -0.59447 -0.58837 -0.57304 -0.52286 -0.50872 -0.49333 -0.46857 -0.46245 -0.43884 -0.43515 -0.42681 -0.42408 -0.42218 -0.41090 -0.39324 -0.38757 -0.38555 -0.37624 -0.37462 -0.35331 -0.35102 -0.34710 -0.34455 -0.33205 -0.32046 -0.27305 -0.26728 -0.26648 -0.25978 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97370 1.01210 1.08181 0.92178 1.78319 1.80315 1.80227 0.22872 0.22748 0.22744 0.67681 0.92657 0.91634 0.53771 0.96858 0.95090 0.74381 1.22406 0.97371 1.01212 1.08233 0.91995 1.80220 1.78902 1.79738 0.22746 0.22833 0.22775 0.91557 0.75001 0.85526 0.93870 0.66639 0.84217 1.13092 0.86136 1.02430 0.90457 1.13678 1.39254 1.41934 0.31910 0.49071 0.48516 1.13244 0.85923 0.97097 0.84430 1.28604 1.08924 1.03597 0.39597 0.26511 0.33070 1.15926 0.83106 0.82330 0.69291 0.94506 0.99340 1.12418 0.07983 0.13986 0.35922 1.17434 0.81425 0.73392 0.62602 0.75904 0.94679 0.92093 0.06592 0.15026 0.13597 1.17434 0.81422 0.73264 0.63696 0.95871 0.78867 0.88078 0.19350 0.04424 0.12782 1.17444 0.81391 0.78976 0.25907 0.91514 0.83609 0.77701 0.10501 0.09196 0.16499 1.17427 0.81386 0.75368 0.41355 0.90343 0.82478 0.90906 -0.08585 0.13705 -0.15304 1.17437 0.81414 0.73383 0.75688 0.72940 0.96982 0.93223 0.05005 0.27264 0.18141 1.17437 0.81411 0.73308 0.76859 0.96578 0.77229 0.89338 0.29041 0.07179 0.13636 1.17436 0.81402 0.75362 0.53781 0.91610 0.78767 0.92239 0.04272 0.22038 0.17940 1.17436 0.81401 0.75282 0.53664 0.92332 0.79349 0.90967 0.08447 0.22062 0.12939 1.17432 0.81413 0.75041 0.53594 0.93081 0.81165 0.90354 0.11472 0.23475 0.12181 1.17432 0.81413 0.75092 0.53052 0.91974 0.80742 0.91817 0.07964 0.21979 0.16785 1.17444 0.81399 0.78597 0.27142 0.71288 0.85657 0.95587 0.02095 0.13424 -0.06407 0.50949 0.25556 0.49984 0.22535 0.50779 0.24802 0.50604 0.22735 0.51034 0.22836 0.50584 0.19669 0.50902 0.22059 0.50952 0.20087 0.51600 0.22452 0.51610 0.22950 0.51098 0.22415 0.51097 0.22515 0.6774 -1.3664 0.8045 1.7243 -124.4101 -121.7289 -100.3458 5.7769 -2.2268 9.7366 -8.9152 -6.2339 15.1491 5.7769 -2.2268 9.7366 195.3060 101.6821 -17.7125 56.9315 3.1576 -23.7224 62.6637 21.4018 0.4329 1.8491 -6114.8543 -2123.1982 -469.3495 150.8257 86.3174 41.6396 59.1177 72.7427 47.6227 -1218.1652 -920.2704 -403.4061 32.1597 28.2078 28.5388 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 0 252.02820319999984 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.243789 0.000000 10.342921 7.566716 0.000000 4.662170 6.111970 6.384436 0.000000 4.144146 4.146449 6.571140 2.324771 0.000000 2.791797 4.863617 8.003125 2.726269 1.488233 0.000000 5.086781 2.795602 6.487871 3.684513 1.482594 2.535111 0.000000 4.869724 5.045867 5.707692 1.272306 1.404379 2.460402 2.556670 0.000000 6.270033 5.156088 4.204716 2.414221 2.510649 3.853070 3.018654 1.507067 0.000000 1.886933 6.064285 8.480422 3.235571 2.476164 1.536174 3.542651 3.171368 4.470879 0.000000 5.831825 1.886678 7.011886 4.297123 2.483395 3.213744 1.540297 3.342148 3.777943 4.569125 0.000000 7.354108 5.831156 3.697022 2.955400 3.673549 4.912035 4.141433 2.507955 1.418960 5.653306 4.503834 0.000000 6.747941 5.287231 3.697424 3.572819 3.119445 4.512906 3.233018 2.564566 1.419818 4.864536 4.286764 2.450366 0.000000 8.656648 6.502929 2.418169 4.308164 4.895061 6.223696 5.127407 3.815532 2.459056 6.894359 5.478283 1.409709 2.836449 0.000000 8.142334 6.033196 2.416637 4.752928 4.495041 5.913865 4.430331 3.853446 2.459921 6.257080 5.313119 2.835397 1.411100 2.470423 0.000000 8.966802 6.565122 1.406322 5.013345 5.188151 6.607720 5.209924 4.301744 2.798402 7.114025 5.795344 2.415267 2.416220 1.406371 1.405711 0.000000 2.934174 4.363138 8.656358 3.756913 2.120634 1.102926 2.542418 3.350223 4.619031 2.175375 2.948838 5.679428 5.174638 6.951114 6.547219 7.285782 0.000000 2.975963 5.418047 8.297404 2.422024 2.131617 1.103346 3.301201 2.612920 4.099578 2.166198 3.632909 4.904760 5.030973 6.292688 6.394132 6.892569 1.796580 0.000000 4.784959 2.927475 7.299683 4.441312 2.119881 2.681708 1.104418 3.398626 3.954837 3.413937 2.178061 5.174633 3.935023 6.123310 5.119673 6.064510 2.379099 3.646082 0.000000 5.949568 2.966264 5.557789 4.006724 2.135005 3.448751 1.098911 2.747694 2.626527 4.257149 2.162891 3.743497 2.468816 4.488401 3.499758 4.352741 3.601431 4.191704 1.779398 0.000000 2.429942 5.948959 8.442774 3.969013 2.764046 2.206056 3.473474 3.619779 4.684555 1.100119 4.705579 6.002394 4.757540 7.123867 6.102065 7.130347 2.550275 3.102046 3.081415 4.059567 0.000000 2.432559 6.771747 8.142067 2.757672 2.800518 2.193305 4.090717 2.988651 4.227581 1.098527 5.166958 5.317119 4.675331 6.533396 6.013442 6.793418 3.097221 2.488469 4.167321 4.637432 1.816650 0.000000 5.364387 2.429406 8.009768 4.474082 2.775330 2.971502 2.214442 3.754815 4.514199 4.416805 1.100178 5.217426 5.165912 6.318036 6.287136 6.753151 2.462382 3.236127 2.565669 3.101784 4.686489 5.121524 0.000000 6.472264 2.432562 6.421835 4.101236 2.818864 3.730691 2.202600 3.215716 3.415718 5.131980 1.100129 3.817647 4.130104 4.743454 5.013972 5.238103 3.704876 3.916750 3.104057 2.498273 5.395118 5.548327 1.810057 0.000000 7.304217 6.140471 4.589515 2.742146 3.892990 4.912210 4.534658 2.682877 2.171714 5.765438 4.658562 1.094354 3.436664 2.176845 3.928993 3.414470 5.692990 4.662283 5.598911 4.368315 6.294871 5.405142 5.190714 3.873734 0.000000 6.201940 5.213310 4.579459 3.844748 2.939116 4.203220 2.974455 2.796243 2.186101 4.328275 4.301727 3.445441 1.095581 3.931355 2.167085 3.409010 4.789324 4.916579 3.393280 2.272497 4.009269 4.244565 5.120676 4.423472 4.343033 0.000000 9.532764 7.231550 2.643295 5.027470 5.823966 7.096228 6.070012 4.698796 3.459585 7.825943 6.245372 2.192386 3.929601 1.093455 3.451264 2.171666 7.822598 7.049167 7.101556 5.472593 8.127486 7.429793 7.041978 5.394410 2.536890 5.024327 0.000000 8.698914 6.484368 2.641690 5.685636 5.227938 6.614677 5.018097 4.752066 3.460330 6.819476 5.994429 3.928366 2.193094 3.451508 1.093463 2.171413 7.185977 7.207354 5.536828 4.014688 6.504368 6.610949 6.997460 5.813079 5.021719 2.519582 4.337897 0.000000 0.4644804 0.2068096 0.1573434 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7189 LenP2D= 23131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.20D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1575.07722404926 -1574.97732812649 0.099895922770 -1575.19115442580 -0.213826299311 -1575.24557443768 -0.054420011878 -1575.30823925730 -0.062664819620 -1575.31344755765 -0.005208300350 -1575.31384684261 -0.000399284964 -1575.31399863731 -0.000151794695 -1575.31400963943 -0.000011002116 -1575.31397984382 0.000029795607 -1575.31397966001 0.000000183805 -1575.31397991594 -0.000000255927 -1575.31398015303 -0.000000237090 -1575.31398020031 -0.000000047283 -1575.31398020137 -0.000000001055 -1575.31398020144 -0.000000000074 -1575.31398020144 0.000000000003 -1575.31398020146 -0.000000000020 -1575.31398020 18 1.570354376756e+03 -6.274607264577e+03 1.850396938864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66517133e-01 -5.37570784e-01 3.16528586e-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 17 17 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037290419 0.002354099 -0.003134785 0.008806441 -0.033783784 0.015738361 0.057886556 -0.008043142 0.010502834 -0.018206244 0.062412166 -0.035323764 -0.001516743 -0.007981512 0.004110755 0.007260184 0.001735104 -0.011151707 0.001617353 0.007469739 0.005790071 0.003701530 -0.051777705 0.028554261 -0.010079991 0.000497989 -0.001251601 0.028209881 0.005776350 0.007692657 -0.005961321 0.021373236 -0.018587020 -0.002332034 -0.002298119 -0.006117201 -0.004123582 0.002767196 0.005158563 0.002316056 -0.001416078 -0.004361927 0.001369486 0.002227587 0.004435354 -0.036996303 0.004791194 -0.006532729 0.002982492 0.003003109 0.003830173 0.002098044 -0.003840862 0.009530106 0.003022065 0.001119623 -0.005692712 -0.005241944 -0.001742175 -0.006200633 0.000301024 -0.001596382 -0.002575719 -0.000400393 -0.005355118 -0.002072137 0.000646172 0.001575182 0.002907997 -0.002336310 0.001016440 0.003980711 -0.001129493 -0.000297366 -0.002206768 -0.001624803 0.000901420 0.001674550 0.003564799 -0.000696362 0.000036945 0.003457499 -0.000191829 0.001265365 0.062412166 0.015245516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1575.33246147349 -1575.33247168577 -0.000010212276 -1575.33247166462 0.000000021148 -1575.33247171650 -0.000000051882 -1575.33247172037 -0.000000003865 -1575.33247172173 -0.000000001363 -1575.33247172181 -0.000000000079 -1575.33247172183 -0.000000000022 -1575.33247172 8 1.569579478404e+03 -6.216796483795e+03 1.821963917708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704146 -100.694327 -24.290005 -18.755635 -14.062986 -10.023573 -10.012318 -9.976487 -9.971417 -9.965647 -9.960093 -9.947189 -9.945322 -9.940671 -9.940468 -9.938903 -9.182738 -9.172956 -7.008572 -6.998754 -6.994899 -6.994592 -6.985145 -6.984811 -1.119139 -0.970432 -0.882546 -0.814292 -0.790128 -0.777899 -0.722482 -0.714055 -0.703245 -0.674171 -0.607528 -0.596921 -0.590609 -0.574011 -0.524283 -0.506132 -0.488727 -0.469043 -0.459160 -0.441940 -0.438856 -0.426586 -0.419723 -0.410495 -0.408838 -0.393639 -0.387069 -0.376733 -0.369303 -0.368235 -0.358262 -0.350906 -0.350336 -0.345927 -0.327890 -0.322103 -0.273965 -0.268441 -0.263793 -0.261160 -0.258641 -0.249737 -0.233379 -0.222052 -0.087255 -0.071433 -0.049555 -0.035571 -0.021038 0.031616 0.057525 0.064250 0.073315 0.077335 0.090128 0.095812 0.102588 0.110765 0.112953 0.127325 0.132276 0.138388 0.148932 0.156046 0.157195 0.163421 0.186216 0.187035 0.190888 0.199584 0.216866 0.233298 0.242506 0.248702 0.254514 0.266079 0.269634 0.283427 0.285718 0.292695 0.311492 0.313873 0.320586 0.326554 0.339059 0.342281 0.349655 0.367667 0.370313 0.372666 0.384411 0.388847 0.392327 0.400109 0.413127 0.418618 0.436355 0.443541 0.459828 0.460393 0.492841 0.510985 0.520106 0.525366 0.545996 0.589111 0.594351 0.610807 0.624267 0.644021 0.660116 0.668223 0.691027 0.702822 0.710849 0.720730 0.729098 0.746817 0.786843 0.797649 0.838206 0.854430 0.859707 0.872370 0.879687 0.887913 0.895378 0.916159 0.923704 0.938537 0.951730 0.959819 0.967265 1.008517 1.016325 1.048708 1.058128 1.074939 1.094959 1.104357 1.127293 1.160256 1.170567 1.182270 1.209885 1.248894 1.329436 1.384010 1.433290 1.462044 1.695522 1.914466 5.889952 5.891035 5.899605 5.901210 5.908182 5.917120 8.646639 8.670533 22.252974 22.447231 22.456057 22.482347 22.537568 22.542349 22.570073 22.604712 22.620154 22.659799 22.743194 31.479995 41.548094 52.974219 217.520574 217.547243 137.017139 137.017138 37.167830 29.117310 22.046794 15.956467 15.957701 15.957760 15.957888 15.957686 15.957889 15.953593 15.954731 15.954404 15.954819 15.954506 21.398432 21.398387 20.479765 20.479750 20.497515 20.497944 20.497429 20.497904 3.668877 2.402380 2.053151 1.563789 2.287401 2.422514 1.838091 1.629276 2.175961 2.071823 1.932945 1.647759 1.541519 1.708438 1.320648 1.403242 2.147638 1.318530 1.479814 1.280093 1.187340 1.289038 1.437132 1.230545 2.032869 1.856589 1.466574 1.889766 1.802835 1.780220 1.581490 1.761865 1.554158 1.829562 1.731725 2.237463 2.335864 2.287262 2.286438 1.230611 2.291252 1.801696 2.041876 2.320898 1.886505 1.408569 2.465887 2.261383 2.309681 2.351094 1.137477 1.790893 1.088292 1.414970 1.873269 1.488252 1.652942 1.484781 1.175599 1.261764 1.356945 1.348091 1.433625 1.186215 1.444707 1.299201 1.087190 1.513535 1.512883 1.380325 1.393460 1.269765 1.717847 1.823426 1.684351 1.305831 1.469488 1.468253 1.513863 1.544225 1.508272 1.640641 1.854277 1.596881 1.968571 1.646220 1.855802 1.958359 2.076292 2.429517 2.155715 1.748873 2.117959 2.233463 2.007695 2.029634 1.957906 2.647198 1.736310 2.167387 2.051014 2.563762 2.230059 2.243538 2.223151 2.940662 3.313440 2.836460 2.361700 2.391937 2.732678 2.686098 3.003175 2.932936 3.013572 3.007493 2.539969 2.796647 2.590745 2.706655 2.690264 2.794540 2.937382 2.908892 3.286183 2.970236 2.714350 3.073834 3.018182 3.187518 3.079357 2.922646 2.972802 3.083532 2.953587 3.029420 3.065764 3.059065 2.862649 2.763832 2.608857 2.690380 2.639744 2.691239 2.820423 2.915774 2.872557 3.006253 2.918195 3.693478 5.167510 6.419316 16.520422 16.531069 16.520970 16.528907 16.558655 16.562672 34.762077 34.772348 57.406474 57.408505 57.407847 57.408080 57.406221 57.401584 57.379370 57.384957 57.390923 57.396989 57.382652 80.072462 105.843746 135.434955 561.711639 561.735196 1.569579478404D+03 PT3851.100S 2018-01-28T01:19:22.000+01:00 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 Cl Cl F O N C C C C C C C C C C C H H H H H H H H H H H H -0.006430 0.003793 -0.164762 -0.209973 -0.148083 -0.327439 -0.351890 0.072623 0.309214 -0.614760 -0.620165 -0.348470 -0.338783 -0.392078 -0.382496 0.337735 0.234952 0.274820 0.244183 0.266608 0.261302 0.297467 0.270388 0.289615 0.259477 0.254399 0.264867 0.263887 0.00000 -10.02357 -10.01232 -9.97649 -9.97142 -9.96565 -9.96009 -9.94719 -9.94532 -9.94067 -9.94047 -9.93890 -9.18274 -9.17296 -7.00857 -6.99875 -6.99490 -6.99459 -6.98514 -6.98481 -1.11914 -0.97043 -0.88255 -0.81429 -0.79013 -0.77790 -0.72248 -0.71406 -0.70325 -0.67417 -0.60753 -0.59692 -0.59061 -0.57401 -0.52428 -0.50613 -0.48873 -0.46904 -0.45916 -0.44194 -0.43886 -0.42659 -0.41972 -0.41050 -0.40884 -0.39364 -0.38707 -0.37673 -0.36930 -0.36823 -0.35826 -0.35091 -0.35034 -0.34593 -0.32789 -0.32210 -0.27396 -0.26844 -0.26379 -0.26116 -0.25864 -0.24974 -0.23338 -0.22205 -0.08726 -0.07143 -0.04956 -0.03557 -0.02104 0.03162 0.05753 0.06425 0.07331 0.07733 0.09013 0.09581 0.10259 0.11076 0.11295 0.12733 0.13228 0.13839 0.14893 0.15605 0.15719 0.16342 0.18622 0.18703 0.19089 0.19958 0.21687 0.23330 0.24251 0.24870 0.25451 0.26608 0.26963 0.28343 0.28572 0.29269 0.31149 0.31387 0.32059 0.32655 0.33906 0.34228 0.34966 0.36767 0.37031 0.37267 0.38441 0.38885 0.39233 0.40011 0.41313 0.41862 0.43635 0.44354 0.45983 0.46039 0.49284 0.51099 0.52011 0.52537 0.54600 0.58911 0.59435 0.61081 0.62427 0.64402 0.66012 0.66822 0.69103 0.70282 0.71085 0.72073 0.72910 0.74682 0.78684 0.79765 0.83821 0.85443 0.85971 0.87237 0.87969 0.88791 0.89538 0.91616 0.92370 0.93854 0.95173 0.95982 0.96727 1.00852 1.01633 1.04871 1.05813 1.07494 1.09496 1.10436 1.12729 1.16026 1.17057 1.18227 1.20988 1.24889 1.32944 1.38401 1.43329 1.46204 1.69552 1.91447 5.88995 5.89103 5.89960 5.90121 5.90818 5.91712 8.64664 8.67053 22.25297 22.44723 22.45606 22.48235 22.53757 22.54235 22.57007 22.60471 22.62015 22.65980 22.74319 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-0.49013 0.77028 -0.59641 0.01664 0.79076 -0.82159 -0.01924 0.24989 0.20814 -0.20538 0.39252 0.14379 -0.17525 -0.74520 -0.44488 0.15943 -0.05593 0.94945 0.38584 0.48269 0.65571 0.77368 -0.22240 0.13688 -1.19081 1.62599 -1.10281 -0.09477 0.71304 -1.43352 -0.43390 -2.56530 0.04642 0.37474 1.88407 0.22660 2.63404 -0.89763 0.03157 -0.04068 -0.00691 0.01805 0.00555 -0.00245 -0.00457 -0.00951 -0.03662 -0.02743 -0.06145 0.04845 -0.03000 -0.01834 0.15790 -0.02465 0.03359 -0.02794 0.03303 -0.01154 0.08387 -0.00977 0.00460 -0.02290 -0.00738 -0.00536 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97400 1.01223 1.08256 0.92826 1.78241 1.80261 1.80236 0.22929 0.22776 0.22776 0.66033 0.91671 0.91389 0.57804 0.98105 0.96771 0.74383 1.22403 0.97404 1.01222 1.08343 0.92708 1.80231 1.78764 1.79735 0.22773 0.22888 0.22810 0.91374 0.72678 0.85060 0.95909 0.68848 0.86906 1.13099 0.86132 1.02662 0.91632 1.10598 1.39250 1.41709 0.34756 0.50633 0.49238 1.13253 0.85916 0.97228 0.87554 1.28534 1.06491 1.02134 0.41704 0.32047 0.30640 1.15925 0.83104 0.81995 0.71937 0.94404 0.99947 1.11514 0.07551 0.18263 0.31008 1.17432 0.81423 0.73665 0.61934 0.75940 0.91906 0.95897 0.06367 0.09904 0.17071 1.17433 0.81422 0.73508 0.63713 0.97788 0.77354 0.88584 0.22529 0.02533 0.12813 1.17452 0.81398 0.78764 0.27880 0.90176 0.80092 0.78958 0.08811 0.10851 0.12799 1.17433 0.81393 0.75159 0.44879 0.89430 0.80084 0.91764 -0.08316 0.22734 -0.24346 1.17447 0.81409 0.73579 0.77074 0.69361 0.94375 0.94573 0.08709 0.19653 0.22385 1.17448 0.81410 0.73653 0.76614 0.97016 0.73310 0.87830 0.27383 0.07373 0.14467 1.17441 0.81402 0.75548 0.56222 0.91225 0.73913 0.95146 0.03526 0.22211 0.17721 1.17439 0.81401 0.75236 0.55181 0.92499 0.75830 0.92624 0.09936 0.24390 0.09353 1.17435 0.81414 0.75112 0.54722 0.93613 0.77885 0.91660 0.10867 0.24887 0.08560 1.17434 0.81414 0.75099 0.54017 0.91305 0.78161 0.93758 0.05892 0.24640 0.15074 1.17456 0.81398 0.78428 0.32384 0.68813 0.82544 0.96433 0.00787 0.19133 -0.10471 0.51384 0.25614 0.50605 0.21392 0.51159 0.24010 0.51296 0.20953 0.51067 0.23002 0.50833 0.18532 0.51102 0.21717 0.50933 0.21441 0.51128 0.21871 0.51470 0.22682 0.50854 0.22758 0.50880 0.22756 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 Cl Cl F O N C C C C C C C C C C C H H H H H H H H H H H H -0.054836 -0.044404 -0.197080 -0.255026 -0.156481 -0.315397 -0.376769 0.128189 0.297871 -0.585653 -0.565038 -0.343545 -0.338899 -0.361562 -0.367938 0.330948 0.230016 0.280033 0.248312 0.277516 0.259306 0.306354 0.271812 0.276258 0.270009 0.258482 0.263885 0.263636 0.00000 3.05104133e-01 -5.02960967e-01 4.90312442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7755 -1.2784 1.2462 1.9465 -127.0729 -122.8907 -101.6744 6.7608 -4.7673 7.1637 -9.8602 -5.6780 15.5382 6.7608 -4.7673 7.1637 189.6557 113.1296 -7.6337 61.2116 -13.5742 -23.4317 71.4180 19.7112 -7.1838 -8.6787 -6266.0652 -2479.4883 -527.0822 111.6654 7.6542 -63.1406 155.9878 35.8694 130.6448 -1323.4691 -934.7738 -480.0597 32.4996 23.1027 13.0213 0 -1575.3324717 6.99E-9 1.485E-5 -7.3308298,-4.2214733,11.5523031,5.0265145,-3.5444041,5.3260671 C01 [X(C11H12Cl2F1N1O1)] 0.3051041 -0.502961 0.4903124 @ 0.000024126 -0.000006692 -0.000008332 -0.000005524 0.000018431 -0.000015413 -0.000003147 -0.000000812 0.000008113 -0.000003398 0.000034570 -0.000017290 0.000032746 -0.000003554 -0.000009731 0.000019067 -0.000002401 -0.000009434 -0.000001479 0.000030482 -0.000001314 -0.000020260 -0.000066560 0.000004355 -0.000010464 0.000005935 0.000013589 -0.000042870 0.000023676 -0.000003666 0.000008858 -0.000045493 0.000007101 -0.000010169 -0.000009397 0.000001169 0.000015124 -0.000000956 0.000006444 0.000003276 0.000005260 0.000016733 -0.000024673 -0.000004802 0.000010919 0.000018627 -0.000001105 -0.000011875 0.000000880 -0.000001781 0.000001281 -0.000004092 -0.000001087 -0.000003601 -0.000002495 0.000005315 -0.000010100 -0.000007116 -0.000005635 0.000012461 -0.000000363 0.000002553 -0.000006962 0.000001541 -0.000004390 -0.000008371 -0.000006116 0.000008744 0.000005588 0.000000028 0.000003699 0.000008438 0.000008416 0.000001905 -0.000001717 0.000005982 0.000015479 0.000003176 0.000005330 -0.000003178 0.000002927 -0.000001836 0.000001796 0.000005512 252.02820319999984 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000248066 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl2FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.02820319999984 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10941.inp" -scrdir="/scratch/" chk=000248066-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 000248066 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 35 35 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000039 0.092244 0.026308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.258554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.9206299692 200 456 200 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 252.02820319999984 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.243788 0.000000 10.342921 7.566716 0.000000 4.662170 6.111970 6.384436 0.000000 4.144145 4.146448 6.571140 2.324771 0.000000 2.791796 4.863617 8.003126 2.726269 1.488234 0.000000 5.086780 2.795602 6.487872 3.684512 1.482594 2.535111 0.000000 4.869724 5.045867 5.707692 1.272306 1.404379 2.460402 2.556669 0.000000 6.270032 5.156088 4.204716 2.414221 2.510649 3.853071 3.018654 1.507067 0.000000 1.886933 6.064285 8.480422 3.235571 2.476164 1.536174 3.542651 3.171368 4.470879 0.000000 5.831825 1.886678 7.011886 4.297123 2.483395 3.213744 1.540297 3.342147 3.777942 4.569125 0.000000 7.354107 5.831156 3.697022 2.955400 3.673549 4.912035 4.141433 2.507955 1.418959 5.653305 4.503833 0.000000 6.747940 5.287231 3.697424 3.572819 3.119445 4.512906 3.233019 2.564567 1.419818 4.864536 4.286763 2.450367 0.000000 8.656648 6.502929 2.418169 4.308164 4.895062 6.223697 5.127408 3.815532 2.459056 6.894359 5.478283 1.409709 2.836450 0.000000 8.142333 6.033196 2.416637 4.752927 4.495041 5.913865 4.430331 3.853446 2.459921 6.257079 5.313118 2.835397 1.411100 2.470423 0.000000 8.966802 6.565123 1.406322 5.013345 5.188151 6.607721 5.209924 4.301745 2.798403 7.114025 5.795344 2.415269 2.416220 1.406371 1.405710 0.000000 2.934174 4.363137 8.656359 3.756914 2.120635 1.102926 2.542418 3.350223 4.619032 2.175376 2.948838 5.679428 5.174638 6.951115 6.547220 7.285783 0.000000 2.975962 5.418047 8.297405 2.422025 2.131618 1.103346 3.301202 2.612920 4.099579 2.166198 3.632910 4.904760 5.030973 6.292688 6.394132 6.892570 1.796581 0.000000 4.784959 2.927475 7.299683 4.441312 2.119882 2.681709 1.104417 3.398626 3.954837 3.413938 2.178061 5.174633 3.935022 6.123310 5.119672 6.064511 2.379100 3.646083 0.000000 5.949567 2.966264 5.557789 4.006724 2.135005 3.448751 1.098911 2.747694 2.626527 4.257149 2.162890 3.743497 2.468816 4.488401 3.499758 4.352741 3.601431 4.191704 1.779398 0.000000 2.429942 5.948959 8.442774 3.969013 2.764046 2.206056 3.473474 3.619778 4.684555 1.100118 4.705579 6.002394 4.757539 7.123868 6.102065 7.130347 2.550276 3.102046 3.081416 4.059567 0.000000 2.432558 6.771747 8.142067 2.757672 2.800519 2.193305 4.090717 2.988652 4.227581 1.098527 5.166958 5.317119 4.675332 6.533397 6.013442 6.793418 3.097222 2.488469 4.167321 4.637433 1.816649 0.000000 5.364387 2.429406 8.009769 4.474082 2.775331 2.971503 2.214442 3.754815 4.514199 4.416806 1.100178 5.217426 5.165912 6.318037 6.287136 6.753152 2.462382 3.236128 2.565669 3.101784 4.686490 5.121525 0.000000 6.472263 2.432561 6.421836 4.101237 2.818864 3.730691 2.202600 3.215715 3.415719 5.131980 1.100128 3.817647 4.130104 4.743455 5.013972 5.238104 3.704876 3.916750 3.104057 2.498273 5.395118 5.548327 1.810056 0.000000 7.304216 6.140471 4.589515 2.742146 3.892990 4.912211 4.534659 2.682877 2.171714 5.765439 4.658562 1.094353 3.436665 2.176845 3.928993 3.414471 5.692990 4.662283 5.598911 4.368315 6.294871 5.405142 5.190714 3.873735 0.000000 6.201940 5.213310 4.579459 3.844747 2.939115 4.203220 2.974455 2.796243 2.186101 4.328275 4.301726 3.445440 1.095580 3.931355 2.167085 3.409010 4.789325 4.916579 3.393280 2.272498 4.009269 4.244565 5.120676 4.423472 4.343032 0.000000 9.532764 7.231550 2.643295 5.027470 5.823967 7.096229 6.070012 4.698797 3.459586 7.825943 6.245372 2.192387 3.929602 1.093455 3.451264 2.171667 7.822598 7.049167 7.101556 5.472593 8.127486 7.429793 7.041978 5.394410 2.536890 5.024328 0.000000 8.698913 6.484368 2.641691 5.685636 5.227938 6.614677 5.018097 4.752066 3.460330 6.819475 5.994428 3.928366 2.193094 3.451508 1.093463 2.171412 7.185977 7.207354 5.536827 4.014688 6.504367 6.610949 6.997460 5.813079 5.021719 2.519582 4.337897 0.000000 C11H12Cl2FNO 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 0 252.02820319999984 AuxInfo=1/0/N:12,13,14,15,10,11,6,7,9,16,8,1,2,3,5,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:28ClClFO1NCCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s8;s1s6;s2s7;s9;s9;s12;s13;s3s14s15;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4644805 0.2068096 0.1573434 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= 8256 NPrTT= 40840 LenC2= 7189 LenP2D= 23131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.20D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 189 189 189 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1575.09749550180 -1574.86673254550 0.230762956307 -1575.17851661333 -0.311784067836 -1575.27168111015 -0.093164496820 -1575.32239318454 -0.050712074391 -1575.33166691294 -0.009273728396 -1575.33233501360 -0.000668100663 -1575.33250084680 -0.000165833201 -1575.33252151979 -0.000020672987 -1575.33252361078 -0.000002090990 -1575.33242796125 0.000095649534 -1575.33242785201 0.000000109234 -1575.33242785993 -0.000000007914 -1575.33242817574 -0.000000315815 -1575.33242821899 -0.000000043246 -1575.33242821990 -0.000000000908 -1575.33242821999 -0.000000000091 -1575.33242821997 0.000000000019 -1575.33242822 18 1.569579717399e+03 -6.216797015639e+03 1.821964240050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 3.23D+02 8.64D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 9.29D+01 2.38D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 5.96D-01 7.81D-02. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 3.42D-04 1.81D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 8.61D-08 3.73D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 1.45D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 2.42D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.24D-15 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.579 1.606 123.244 -3.687 -13.863 120.146 331.978 8.705 203.932 -15.122 -52.731 246.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1599S 2018-01-28T01:26:14.000+01:00 -100.70414 -100.69434 -24.29000 -18.75562 -14.06298 -10.02357 -10.01231 -9.97648 -9.97141 -9.96565 -9.96009 -9.94717 -9.94531 -9.94067 -9.94046 -9.93889 -9.18274 -9.17296 -7.00857 -6.99876 -6.99490 -6.99459 -6.98515 -6.98482 -1.11913 -0.97043 -0.88255 -0.81429 -0.79013 -0.77790 -0.72248 -0.71405 -0.70325 -0.67417 -0.60753 -0.59692 -0.59060 -0.57401 -0.52428 -0.50613 -0.48872 -0.46904 -0.45915 -0.44194 -0.43886 -0.42658 -0.41972 -0.41049 -0.40883 -0.39364 -0.38707 -0.37673 -0.36930 -0.36823 -0.35826 -0.35090 -0.35034 -0.34593 -0.32788 -0.32210 -0.27396 -0.26844 -0.26380 -0.26116 -0.25865 -0.24973 -0.23337 -0.22204 -0.08725 -0.07142 -0.04955 -0.03557 -0.02104 0.03163 0.05754 0.06425 0.07332 0.07736 0.09013 0.09583 0.10258 0.11076 0.11296 0.12733 0.13228 0.13840 0.14894 0.15604 0.15721 0.16342 0.18622 0.18703 0.19089 0.19959 0.21691 0.23330 0.24254 0.24874 0.25452 0.26614 0.26963 0.28344 0.28573 0.29269 0.31149 0.31388 0.32060 0.32657 0.33909 0.34228 0.34969 0.36769 0.37033 0.37267 0.38442 0.38887 0.39233 0.40012 0.41313 0.41862 0.43635 0.44356 0.45983 0.46040 0.49285 0.51097 0.52012 0.52538 0.54601 0.58910 0.59435 0.61081 0.62425 0.64400 0.66009 0.66823 0.69102 0.70282 0.71083 0.72073 0.72908 0.74681 0.78686 0.79761 0.83820 0.85444 0.85969 0.87237 0.87968 0.88792 0.89535 0.91616 0.92371 0.93853 0.95174 0.95987 0.96727 1.00852 1.01634 1.04871 1.05814 1.07494 1.09497 1.10438 1.12730 1.16027 1.17058 1.18228 1.20989 1.24892 1.32945 1.38401 1.43329 1.46202 1.69552 1.91447 5.88999 5.89101 5.89959 5.90120 5.90817 5.91711 8.64663 8.67052 22.25298 22.44724 22.45607 22.48235 22.53758 22.54236 22.57008 22.60472 22.62016 22.65981 22.74320 31.48000 41.54810 52.97422 217.52057 217.54724 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 Cl Cl F O N C C C C C C C C C C C H H H H H H H H H H H H -0.054834 -0.044418 -0.197093 -0.254978 -0.156435 -0.315426 -0.376570 0.127938 0.298121 -0.585694 -0.564958 -0.343545 -0.339033 -0.361616 -0.367917 0.330974 0.230030 0.280045 0.248279 0.277458 0.259322 0.306391 0.271777 0.276227 0.269970 0.258490 0.263882 0.263615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl F O N C C C C C C C C C C C -0.054834 -0.044418 -0.197093 -0.254978 -0.156435 0.194649 0.149166 0.127938 0.298121 -0.019980 -0.016954 -0.073576 -0.080544 -0.097733 -0.104302 0.330974 0.00000 3.03663520e-01 5.64685888e-01 -4.18748862e-01 1.99579054e+02 1.60617478e+00 1.23243559e+02 -3.68734995e+00 -1.38627339e+01 1.20145572e+02 -9.3653 -7.2491 0.0011 0.0021 0.0022 4.6415 19.0908 31.2386 34.8832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8013 31.1981 34.8593 59.8295 68.7868 79.4202 91.1573 99.9365 160.0178 202.9518 214.0429 229.8661 256.8714 299.9851 333.4920 378.5145 396.5965 417.0169 441.9628 487.8804 553.5345 569.3985 621.6796 660.3451 688.8580 705.6190 714.5754 750.9014 777.3393 783.5949 798.0771 824.7661 844.8974 913.0722 954.5096 966.2119 997.9641 1005.3090 1021.1116 1039.5295 1057.3436 1101.2143 1105.7556 1118.7180 1158.7233 1199.6064 1208.0842 1231.0236 1258.3860 1261.6698 1280.7987 1292.0109 1304.8201 1351.5320 1355.8198 1369.8721 1388.7134 1404.4236 1449.7299 1454.5875 1460.5109 1478.9816 1492.9402 1555.7473 1596.3874 1608.1564 3028.5686 3033.6606 3059.2085 3064.8649 3096.5104 3114.3693 3140.9019 3146.7323 3156.1584 3158.4417 3178.0425 3182.6455 7.5064 7.1789 10.8784 5.0929 2.5543 5.2181 5.2196 3.2881 6.7050 9.7937 4.6726 4.6450 7.3829 7.1305 4.0374 5.4331 3.3597 3.0348 7.4441 4.1172 3.4073 6.7729 7.0458 6.3875 5.8823 5.6862 4.2449 4.0272 1.1906 1.2118 5.9843 1.2445 1.6918 4.0587 1.3394 1.3596 1.5725 2.5988 1.5598 4.5823 4.0905 1.7167 1.3309 1.4899 1.4295 1.9582 2.7022 2.1372 1.1595 1.2282 1.4038 1.2916 1.2657 1.2806 1.3400 5.4439 1.9881 3.7921 1.0983 1.0919 1.1039 1.1857 2.4427 7.6255 7.7889 6.4052 1.0609 1.0637 1.0565 1.0569 1.1053 1.0996 1.0901 1.1112 1.1120 1.0895 1.0957 1.0972 0.0016 0.0041 0.0078 0.0107 0.0071 0.0194 0.0256 0.0193 0.1012 0.2377 0.1261 0.1446 0.2870 0.3781 0.2646 0.4586 0.3113 0.3110 0.8567 0.5774 0.6151 1.2938 1.6044 1.6411 1.6446 1.6681 1.2771 1.3379 0.4239 0.4384 2.2457 0.4988 0.7115 1.9936 0.7190 0.7478 0.9227 1.5475 0.9582 2.9175 2.6944 1.2266 0.9588 1.0986 1.1308 1.6603 2.3236 1.9082 1.0818 1.1519 1.3568 1.2703 1.2696 1.3782 1.4514 6.0190 2.2590 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