Gaussian 09 GINC-KIMIK2070 CBGUSER 000275718 EM64L-G09RevD.01 20-Mar-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 311.6793999999998 0 1 AuxInfo=1/0/N:15,12,13,17,18,19,20,9,10,11,14,21,8,16,1,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34ClSO1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27461.inp" -scrdir="/scratch/" chk=000275718.chk nprocshared=4 mem=3GB #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 000275718 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 3 4 6 8 16 7 24 16 27 9 10 12 22 13 23 12 13 15 25 26 16 17 18 28 29 30 19 31 20 32 21 33 21 34 1.7225 1.4439 1.4454 1.7674 1.7202 1.219 1.4091 1.0427 1.42 1.0314 1.4007 1.4004 1.3941 1.0963 1.3941 1.0976 1.4064 1.4061 1.4913 1.0891 1.0881 1.4915 1.4041 1.4025 1.1005 1.1015 1.0982 1.3962 1.0936 1.3968 1.0925 1.3979 1.0909 1.3979 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 7 6 6 16 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 16 16 17 11 11 11 28 28 29 5 5 7 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 8 6 8 8 7 24 24 16 27 27 9 10 10 12 22 22 13 23 23 13 15 15 11 25 25 11 26 26 17 18 18 28 29 30 29 30 30 7 14 14 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 120.9539 107.0729 108.8466 101.4179 110.6127 106.8165 112.6124 115.8839 112.985 119.2132 111.0964 119.9096 120.8683 119.4636 119.6505 120.244 120.4653 119.286 120.4276 119.8401 119.7321 119.491 119.8305 120.6782 120.179 119.7521 120.0686 120.0075 119.8753 120.1159 118.0436 121.3886 120.5398 111.635 111.0018 113.151 106.8025 107.0017 106.8994 119.944 125.039 114.9488 119.9582 119.8336 120.2064 119.8996 120.3631 119.7339 118.6849 120.6547 120.6596 118.7556 120.637 120.6073 118.9384 118.9087 122.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 3 3 4 4 8 8 3 3 4 4 6 6 2 2 24 24 6 6 27 27 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 13 13 15 15 12 12 15 15 12 12 12 13 13 13 17 17 18 18 16 16 18 18 16 16 17 17 14 14 31 31 14 14 32 32 17 17 33 33 18 18 34 34 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 24 7 24 7 24 9 10 9 10 9 10 16 27 16 27 5 14 5 14 12 22 12 22 13 23 13 23 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 28 29 30 28 29 30 5 7 5 7 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 1 20 1 20 1 19 1 19 -76.0586 151.6982 156.2833 24.0401 40.4189 -91.8243 178.4054 -3.1294 -46.4373 132.0278 63.1128 -118.4221 -107.7951 106.304 25.8631 -120.0377 11.5623 -171.2926 154.4472 -28.4078 178.4668 -2.3239 0.0045 179.2138 -178.5508 1.3148 -0.0668 179.7989 -0.0537 179.7521 -179.2724 0.5335 0.1777 179.771 -179.6882 -0.0949 0.1633 -179.6419 -179.648 0.5467 -0.2248 -179.8171 179.5849 -0.0074 -52.6413 66.396 -173.4187 127.5497 -113.4131 6.7722 -44.3113 138.7102 133.7731 -43.2053 179.2594 -0.2543 1.158 -178.3557 -178.9554 0.3709 -0.9184 178.4079 -0.6095 179.7202 178.9024 -0.7679 0.141 -179.9955 -179.1896 0.6739 -179.9829 -0.1709 -0.3126 179.4993 -179.7816 0.4063 0.3548 -179.4573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 12880 NPrTT= 64739 LenC2= 11012 LenP2D= 34430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.85D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00356 0.00786 0.00804 0.01317 0.01552 0.01726 0.01739 0.01855 0.02013 0.02057 0.02081 0.02092 0.02108 0.02112 0.02115 0.02121 0.02125 0.02128 0.02134 0.02140 0.02164 0.02190 0.02327 0.02485 0.03452 0.05292 0.05524 0.07180 0.07297 0.07358 0.09915 0.10415 0.13039 0.14890 0.15880 0.15919 0.15963 0.15985 0.16000 0.16002 0.16007 0.16013 0.16018 0.16122 0.16400 0.16929 0.19599 0.20034 0.22019 0.22188 0.22839 0.23190 0.23953 0.24289 0.24737 0.24999 0.25063 0.25359 0.26210 0.27410 0.28489 0.31637 0.33441 0.33517 0.33666 0.33849 0.33908 0.34018 0.34200 0.34402 0.34679 0.34718 0.34758 0.34928 0.35025 0.35925 0.40975 0.41424 0.41681 0.41854 0.41895 0.42673 0.43976 0.45036 0.45149 0.45344 0.45908 0.45993 0.46029 0.46497 0.47121 0.54804 0.61450 0.94973 0.97860 RFO step: Lambda=-5.90696279D-08. 1 2 0.00071736 0.00000060 0.00000063 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.43537 3.13097 3.08996 4.35356 3.57803 2.39494 2.57413 1.99348 2.69997 1.93309 2.65566 2.65219 2.66622 2.06927 2.67203 2.07157 2.68599 2.68303 2.86828 2.07186 2.07064 2.80727 2.68181 2.68571 2.08884 2.09090 2.08414 2.66212 2.06849 2.66479 2.07101 2.66608 2.06622 2.66376 2.06617 2.08839 1.66204 1.88461 1.98522 1.86576 1.97468 1.72789 1.66740 1.83835 2.15592 2.01263 2.09712 2.04792 2.07827 2.15698 2.05352 2.09704 2.13256 2.05071 2.12126 2.11121 2.07174 2.10122 2.11021 2.11583 2.08078 2.08658 2.11753 2.07765 2.08800 2.07423 2.11512 2.09293 1.94296 1.93653 1.94878 1.86851 1.88445 1.87924 2.06568 2.19193 2.02434 2.10036 2.08135 2.10147 2.09600 2.09511 2.08890 2.07101 2.11055 2.10163 2.07389 2.10707 2.10199 2.07482 2.07687 2.13141 0.04899 -1.81006 -2.14430 2.27984 2.00549 0.14644 -2.34013 0.80792 -0.07186 3.07619 2.12692 -1.00822 -1.42115 1.52014 0.29484 -3.04705 -0.22317 2.96878 3.12795 0.03672 3.13669 0.00620 -0.01166 3.14103 -3.13804 0.00707 0.01043 -3.12765 0.00586 -3.13622 3.13611 -0.00596 -0.00339 3.14114 3.13472 -0.00394 0.00054 -3.14057 -3.13540 0.00668 -0.00181 3.13683 3.13409 -0.01045 -0.91230 1.16680 -3.01987 2.23508 -1.96901 0.12751 -0.58074 2.50634 2.51506 -0.68103 3.13624 -0.00858 0.03984 -3.10498 -3.12952 -0.07376 -0.03420 3.02156 -0.01469 3.12813 3.13016 -0.01020 0.00372 3.12204 -3.05235 0.06597 3.13957 -0.01654 -0.00325 3.12383 -3.13411 0.02201 0.03068 -3.09638 0.00007 -0.00005 0.00004 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00026 -0.00012 -0.00004 -0.00028 -0.00011 0.00001 0.00006 -0.00002 -0.00013 -0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00011 -0.00003 0.00007 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00008 0.00035 0.00029 -0.00057 -0.00003 -0.00006 0.00023 -0.00002 0.00005 0.00006 0.00011 -0.00014 -0.00009 0.00004 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-0.00001 -0.00004 -0.00004 0.00008 0.00007 -0.00002 0.00000 -0.00002 0.00004 -0.00007 0.00014 -0.00010 -0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00010 0.00017 -0.00012 0.00006 0.00006 -0.00005 0.00005 0.00000 -0.00005 -0.00012 0.00016 -0.00056 -0.00056 -0.00065 -0.00065 0.00003 0.00003 0.00009 0.00026 0.00040 0.00058 -0.00056 -0.00039 0.00027 0.00047 0.00038 0.00059 -0.00001 -0.00034 -0.00024 -0.00057 0.00023 0.00020 0.00005 0.00001 -0.00036 -0.00016 -0.00017 0.00003 0.00006 -0.00007 0.00010 -0.00003 0.00020 0.00016 -0.00001 -0.00004 -0.00004 0.00010 0.00012 0.00025 -0.00009 -0.00006 -0.00025 -0.00021 0.00233 0.00233 0.00224 0.00249 0.00249 0.00239 -0.00050 -0.00013 -0.00078 -0.00041 -0.00012 -0.00014 0.00016 0.00014 0.00013 0.00006 -0.00016 -0.00023 -0.00005 0.00001 -0.00003 0.00002 0.00006 0.00001 0.00014 0.00008 0.00007 -0.00006 0.00001 -0.00011 -0.00007 0.00005 -0.00002 0.00010 3.43572 3.13080 3.08997 4.35304 3.57800 2.39495 2.57424 1.99346 2.69976 1.93308 2.65563 2.65222 2.66625 2.06926 2.67201 2.07157 2.68596 2.68305 2.86827 2.07186 2.07064 2.80737 2.68176 2.68577 2.08882 2.09092 2.08414 2.66217 2.06849 2.66480 2.07101 2.66604 2.06620 2.66371 2.06617 2.08851 1.66245 1.88497 1.98454 1.86567 1.97464 1.72815 1.66745 1.83831 2.15598 2.01268 2.09705 2.04778 2.07837 2.15702 2.05349 2.09702 2.13261 2.05069 2.12127 2.11122 2.07177 2.10128 2.11013 2.11583 2.08075 2.08660 2.11752 2.07767 2.08799 2.07418 2.11508 2.09301 1.94303 1.93651 1.94878 1.86849 1.88448 1.87918 2.06582 2.19183 2.02432 2.10036 2.08135 2.10147 2.09593 2.09501 2.08906 2.07088 2.11062 2.10168 2.07384 2.10712 2.10199 2.07477 2.07675 2.13157 0.04843 -1.81062 -2.14495 2.27919 2.00552 0.14647 -2.34004 0.80818 -0.07146 3.07677 2.12636 -1.00861 -1.42089 1.52062 0.29522 -3.04646 -0.22318 2.96844 3.12772 0.03615 3.13693 0.00640 -0.01162 3.14103 -3.13840 0.00690 0.01026 -3.12762 0.00592 -3.13629 3.13622 -0.00599 -0.00319 3.14130 3.13471 -0.00399 0.00050 -3.14048 -3.13528 0.00693 -0.00191 3.13677 3.13384 -0.01067 -0.90997 1.16913 -3.01763 2.23757 -1.96652 0.12990 -0.58124 2.50622 2.51429 -0.68144 3.13612 -0.00872 0.03999 -3.10484 -3.12940 -0.07370 -0.03437 3.02134 -0.01474 3.12814 3.13013 -0.01018 0.00378 3.12205 -3.05221 0.06605 3.13963 -0.01660 -0.00324 3.12372 -3.13418 0.02206 0.03067 -3.09628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.004039 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.239237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 3 4 6 8 16 7 24 16 27 9 10 12 22 13 23 12 13 15 25 26 16 17 18 28 29 30 19 31 20 32 21 33 21 34 1.8179 1.6568 1.6351 2.3038 1.8934 1.2673 1.3622 1.0549 1.4288 1.0229 1.4053 1.4035 1.4109 1.095 1.414 1.0962 1.4214 1.4198 1.5178 1.0964 1.0957 1.4855 1.4192 1.4212 1.1054 1.1065 1.1029 1.4087 1.0946 1.4101 1.0959 1.4108 1.0934 1.4096 1.0934 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 2 2 7 6 6 16 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 16 16 17 11 11 11 28 28 29 5 5 7 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 8 6 8 8 7 24 24 16 27 27 9 10 10 12 22 22 13 23 23 13 15 15 11 25 25 11 26 26 17 18 18 28 29 30 29 30 30 7 14 14 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 119.6562 95.2281 107.9805 113.7448 106.9001 113.1411 99.001 95.5352 105.3299 123.5254 115.3149 120.1562 117.337 119.0761 123.5857 117.6583 120.1518 122.1867 117.497 121.5393 120.9634 118.7021 120.3908 120.9063 121.2281 119.2197 119.5522 121.3257 119.0405 119.6335 118.8446 121.1874 119.9161 111.3237 110.9551 111.6571 107.0578 107.971 107.6728 118.3548 125.5883 115.9862 120.3417 119.2525 120.4055 120.092 120.041 119.685 118.6599 120.9257 120.4144 118.8252 120.7261 120.4352 118.8783 118.9957 122.1209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 3 3 4 4 8 8 3 3 4 4 6 6 2 2 24 24 6 6 27 27 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 13 13 15 15 12 12 15 15 12 12 12 13 13 13 17 17 18 18 16 16 18 18 16 16 17 17 14 14 31 31 14 14 32 32 17 17 33 33 18 18 34 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 24 7 24 7 24 9 10 9 10 9 10 16 27 16 27 5 14 5 14 12 22 12 22 13 23 13 23 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 28 29 30 28 29 30 5 7 5 7 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 1 20 1 20 1 19 1 2.807 -103.7087 -122.8593 130.625 114.9062 8.3906 -134.0795 46.2901 -4.1171 176.2524 121.8635 -57.7669 -81.4261 87.0979 16.893 -174.5831 -12.7869 170.0987 179.2186 2.1041 179.7194 0.3552 -0.6683 179.9675 -179.7963 0.4048 0.5978 -179.2011 0.3358 -179.6919 179.6861 -0.3416 -0.1941 179.9739 179.6059 -0.226 0.0307 -179.9416 -179.6451 0.3827 -0.1039 179.7271 179.5701 -0.5989 -52.2707 66.8525 -173.0258 128.0608 -112.816 7.3057 -33.2742 143.603 144.1026 -39.0203 179.6933 -0.4914 2.2824 -177.9023 -179.3086 -4.2263 -1.9596 173.1227 -0.8417 179.2287 179.3452 -0.5844 0.2133 178.8797 -174.8866 3.7799 179.8839 -0.9476 -0.1861 178.9825 -179.5714 1.2609 1.7581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6793999999998 AuxInfo=1/0/N:15,12,13,17,18,19,20,9,10,11,14,21,8,16,1,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:34ClSO1O1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.141522 0.000000 9.368431 1.443912 0.000000 10.312925 1.445379 2.514138 0.000000 6.734958 3.772187 4.886024 4.297294 0.000000 8.120132 1.767449 2.589837 2.494883 2.731446 0.000000 6.732612 2.650429 3.194110 3.716183 2.287039 1.409137 0.000000 8.571234 1.720169 2.578479 2.607432 3.496150 2.800362 3.003462 0.000000 8.552370 2.719066 3.877869 3.118107 2.990376 3.342382 3.485152 1.400694 0.000000 8.508897 2.699966 2.880043 3.746890 4.522423 3.852398 3.749055 1.400391 2.421527 0.000000 8.412574 4.526340 5.167369 5.207675 4.707687 5.337998 5.034956 2.806554 2.427432 2.425122 0.000000 8.473128 4.012256 5.000435 4.450894 3.723021 4.628362 4.500044 2.423295 1.394054 2.795669 1.406372 0.000000 8.428428 4.000658 4.272018 4.914733 5.041046 5.011003 4.708480 2.425313 2.799416 1.394116 1.406059 2.429366 0.000000 4.490926 4.886024 5.451638 5.908336 2.407968 3.757663 2.455137 4.530787 4.497144 4.975743 5.331505 4.912679 5.355544 0.000000 8.710625 6.017498 6.618108 6.655020 5.816535 6.773425 6.361177 4.297780 3.789529 3.795049 1.491271 2.507648 2.518043 6.250776 0.000000 5.981813 3.629378 4.439083 4.499686 1.219025 2.440350 1.420010 3.467415 3.405031 4.255063 4.833580 4.148974 4.873284 1.491491 5.984276 0.000000 3.985550 6.093270 6.755674 6.966979 2.982069 4.794680 3.627204 5.768104 5.519284 6.299629 6.366828 5.835437 6.580381 1.404064 7.130193 2.482950 0.000000 3.986336 5.178695 5.433822 6.411931 3.552479 4.363486 2.966746 4.672307 4.897381 4.714464 5.193860 5.151218 4.976914 1.402488 6.016312 2.523986 2.437129 0.000000 2.692835 7.303770 7.832658 8.270734 4.339033 6.061020 4.797383 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202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74382 1.22404 0.97438 1.00993 1.08863 0.92513 1.78682 1.79945 1.80266 0.22802 0.22761 0.22692 0.72752 0.88125 0.92692 0.59696 0.89197 0.92971 0.74091 1.22756 0.97509 1.00605 1.15504 0.38843 1.79902 1.80020 1.80050 0.20879 0.20795 0.20716 0.73291 0.75866 0.75923 0.40438 0.44796 0.23814 1.13253 0.85903 0.95890 1.01424 1.20314 1.24062 0.96919 0.45584 0.44697 0.26663 1.13253 0.85906 0.95638 1.02428 1.08689 1.20770 1.11914 0.35165 0.43339 0.39049 1.13244 0.85922 0.96965 0.85420 1.20033 1.12164 1.08789 0.36077 0.38667 0.25167 1.15949 0.83077 0.83943 0.83879 0.83778 1.11119 1.05795 0.09828 0.43550 0.28310 1.15929 0.83100 0.83181 0.75117 0.93085 1.06471 1.06312 0.17647 0.31199 0.25052 1.17418 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AuxInfo=1/0/N:17,18,19,20,14,21,16,1,6,7,5;15,12,13,9,10,11,8,3,4,2/E:(1,2)(3,4);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34ClS3O1O1O1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.621410 0.000000 7.124287 1.656838 0.000000 9.734591 1.635135 2.846002 0.000000 6.904566 3.715822 3.425893 5.297379 0.000000 8.220843 2.303805 2.957745 3.318868 2.794334 0.000000 6.872067 2.853941 2.686210 4.039572 2.316779 1.362173 0.000000 9.622851 1.893410 2.875221 2.838784 4.008971 3.510136 4.177155 0.000000 10.941716 2.829091 4.010357 3.032301 5.370061 4.549787 5.400102 1.405316 0.000000 9.225007 2.852640 3.293273 4.133951 3.389309 3.916218 4.334973 1.403479 2.475236 0.000000 11.548558 4.693572 5.446385 5.387348 5.735176 5.996190 6.674871 2.800310 2.467856 2.470350 0.000000 11.828509 4.144622 5.167571 4.436685 6.090758 5.698175 6.530255 2.409637 1.410902 2.837814 1.421365 0.000000 10.284521 4.161945 4.642240 5.243562 4.468878 5.213869 5.694080 2.408645 2.834974 1.413977 1.419797 2.444271 0.000000 4.620246 4.502427 3.417199 5.876451 2.450369 3.752395 2.471468 5.463069 6.842238 5.121564 7.584332 7.779236 6.341189 0.000000 12.729296 6.211293 6.913727 6.849648 6.973796 7.441392 8.114941 4.318099 3.854794 3.861652 1.517829 2.550864 2.556052 8.895142 0.000000 6.105488 3.478058 2.881186 4.947136 1.267346 2.459002 1.428761 4.334424 5.703287 4.040879 6.490673 6.639003 5.300494 1.485544 7.835259 0.000000 4.097004 5.784638 4.716553 7.231899 2.986658 4.903545 3.685598 6.506929 7.910471 5.918867 8.313634 8.705255 6.971698 1.419152 9.500014 2.500997 0.000000 4.099798 4.588691 3.232293 5.713979 3.650549 4.254032 2.968123 5.820514 7.117330 5.720820 8.142670 8.170502 7.005954 1.421217 9.510349 2.532451 2.458792 0.000000 2.787937 6.890685 5.630251 8.259422 4.372064 6.153195 4.860164 7.682075 9.075135 7.107157 9.475623 9.876524 8.131773 2.453232 10.633807 3.800440 1.408734 2.840053 0.000000 2.788575 5.917437 4.453696 6.963122 4.850801 5.648405 4.340427 7.105739 8.388129 6.939848 9.322558 9.404352 8.158300 2.453177 10.639951 3.821022 2.836355 1.410148 2.468246 0.000000 1.817919 6.923747 5.500277 8.120605 5.116121 6.437955 5.095553 7.922287 9.267123 7.535675 9.916911 10.173471 8.649072 2.802365 11.145033 4.287625 2.425161 2.427391 1.410831 1.409600 0.000000 11.345847 2.918921 4.243661 2.503697 6.023668 4.715684 5.645045 2.172521 1.095009 3.455409 3.470970 2.199004 3.929609 7.296831 4.748268 6.180512 8.474099 7.422955 9.611856 8.694106 9.689017 0.000000 8.260742 2.985304 3.000774 4.509597 2.424392 3.599320 3.718060 2.186559 3.466555 1.096230 3.465840 3.934004 2.189981 4.155383 4.744794 3.143485 4.856487 4.884906 6.053568 6.073795 6.560648 4.354428 0.000000 8.528722 2.624724 3.343913 3.844086 2.278027 1.054903 1.930837 3.230649 4.315279 3.351103 5.383719 5.274311 4.530395 3.921778 6.757322 2.457745 4.880549 4.698239 6.229468 6.087839 6.714176 4.687164 3.011532 0.000000 12.860698 4.997685 6.094038 4.998996 7.162587 6.587369 7.494313 3.405732 2.168630 3.934195 2.181639 1.096382 3.438992 8.835769 2.753043 7.687971 9.789513 9.176598 10.955683 10.407184 11.218488 2.529588 5.030380 6.207642 0.000000 10.230275 5.021415 5.287642 6.233976 4.562592 5.827424 6.160478 3.403083 3.930702 2.168909 2.180578 3.439187 1.095737 6.475448 2.763459 5.536639 6.890172 7.263284 8.007687 8.328833 8.648906 5.025290 2.509945 5.052586 4.347306 0.000000 6.554770 3.238099 2.874704 4.132678 3.236312 2.023259 1.022946 4.835597 5.986478 5.147851 7.468765 7.210551 6.541846 2.632745 8.940898 2.134530 3.921035 2.672228 4.885325 3.951777 4.869496 6.088138 4.570446 2.843117 8.132879 7.053525 0.000000 13.612693 6.693111 7.593415 7.189218 7.569161 7.800581 8.613848 4.833278 4.177882 4.544422 2.178492 2.825225 3.332914 9.610718 1.105368 8.450631 10.245151 10.262653 11.438793 11.451886 11.980831 4.942593 5.467030 7.096578 2.721501 3.601879 9.450975 0.000000 13.077277 6.678507 7.275753 7.198101 7.708538 8.150787 8.770877 4.820360 4.235977 4.472273 2.174691 2.916411 3.242257 9.452976 1.106455 8.487945 10.085333 9.948942 11.143362 11.015996 11.561479 5.031044 5.367664 7.550672 2.895590 3.460138 9.536593 1.778651 0.000000 12.578471 6.705545 7.259480 7.542172 6.879524 7.734470 8.302231 4.838041 4.645837 4.075912 2.180759 3.469733 2.664931 8.856091 1.102878 7.850535 9.302813 9.581000 10.411849 10.658783 11.028248 5.624797 4.769270 6.959887 3.820181 2.413294 9.181594 1.786180 1.783673 0.000000 4.965764 6.077287 5.223495 7.603138 2.733580 5.017653 3.970623 6.572603 7.969460 5.829895 8.133557 8.647947 6.756214 2.174925 9.232602 2.693080 1.094597 3.445504 2.177966 3.930745 3.424530 8.618823 4.745758 4.781272 9.739687 6.557943 4.417442 9.934084 9.896746 8.942435 0.000000 4.960405 3.867905 2.507790 4.804859 3.907536 3.862228 2.747840 5.291350 6.492228 5.438901 7.787333 7.641406 6.783235 2.186414 9.213448 2.759200 3.449636 1.095931 3.933006 2.172618 3.421099 6.672802 4.767136 4.468460 8.592197 7.196493 2.290416 9.933981 9.605475 9.407903 4.346838 0.000000 2.915467 7.876821 6.649900 9.289677 5.075315 7.064280 5.807023 8.550136 9.949392 7.859718 10.162582 10.669791 8.781905 3.449650 11.236507 4.682030 2.182487 3.933340 1.093395 3.454042 2.178953 10.543580 6.780352 7.050011 11.758937 8.540347 5.889087 12.048902 11.760811 10.921323 2.524678 5.025931 0.000000 2.917655 6.325162 4.819822 7.174037 5.787886 6.279587 5.032637 7.611787 8.813223 7.580388 9.896821 9.877671 8.812173 3.449098 11.232399 4.710699 3.929250 2.181631 3.454075 1.093372 2.178046 9.022608 6.801355 6.828658 10.833607 9.051711 4.494823 12.057775 11.531412 11.318589 5.023510 2.512333 4.349333 0.000000 0.5204961 0.1031923 0.0958740 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= 243 243 243 243 243 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 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= 12880 NPrTT= 64739 LenC2= 10411 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1732.37379303980 -1732.15383850834 0.219954531467 -1732.80773880693 -0.653900298589 -1732.85545245161 -0.047713644685 -1733.02572046690 -0.170268015291 -1733.04587576699 -0.020155300088 -1733.04857789974 -0.002702132751 -1733.04907076665 -0.000492866911 -1733.04912914367 -0.000058377021 -1733.04913305575 -0.000003912076 -1733.04920749588 -0.000074440129 -1733.04921025984 -0.000002763963 -1733.04920841121 0.000001848630 -1733.04921109493 -0.000002683718 -1733.04921115671 -0.000000061780 -1733.04921115883 -0.000000002117 -1733.04921115894 -0.000000000117 -1733.04921115898 -0.000000000031 -1733.04921115895 0.000000000027 -1733.04921116 19 1.728723140181e+03 -7.912871497814e+03 2.534446162690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65410204e+00 1.89784378e+00 -1.24705790e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041069485 0.017458753 0.009620748 0.082076574 0.049679659 -0.055429963 0.005838557 -0.041837005 0.179778230 -0.139493627 -0.066613961 -0.112013880 -0.025873485 0.007133764 -0.061409181 0.036278813 -0.007402546 -0.015084669 0.015206147 -0.018631375 0.004295187 0.009477428 0.064308615 -0.002747197 -0.003290811 -0.010774427 -0.015419577 0.000131007 -0.010323356 0.017359676 0.001166068 0.006232656 0.002049687 -0.000571992 -0.000728732 -0.001170794 -0.000534554 0.002033596 -0.000993663 -0.009388767 -0.007414914 -0.003662721 0.000729902 0.013856678 -0.001226466 0.017268556 -0.005373895 0.056720590 -0.000374010 -0.001775354 -0.009365640 -0.005638978 -0.001736670 0.008667336 0.002309702 -0.001842496 -0.007939397 -0.001613595 0.002539523 0.007093143 -0.019770969 -0.008303374 -0.003761078 -0.000278242 -0.000197465 0.001370418 0.000100846 -0.001311051 -0.001840379 -0.006243965 0.004965762 0.006821973 0.000327629 0.001520386 -0.003639227 0.000217171 0.002806643 0.003589543 0.000727018 0.008571782 -0.001772937 0.002153986 0.000638321 -0.002853724 -0.002670310 0.001470285 -0.002031760 0.000173612 -0.000085426 0.003795110 -0.000766227 -0.000341975 -0.000401944 -0.001738386 -0.000025931 0.000865929 0.001980221 0.000184737 -0.000731563 0.001015195 0.001318794 0.001468192 0.179778230 0.031566945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1733.14749685373 -1733.14752037717 -0.000023523435 -1733.14746378342 0.000056593749 -1733.14752200359 -0.000058220165 -1733.14752568355 -0.000003679967 -1733.14752567229 0.000000011265 -1733.14752574160 -0.000000069311 -1733.14752574492 -0.000000003325 -1733.14752574506 -0.000000000133 -1733.14752574501 0.000000000046 -1733.14752575 10 1.726605421327e+03 -7.708058208853e+03 2.434173205701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720517 -88.259132 -18.781939 -18.768225 -18.764670 -14.102625 -14.074800 -10.041651 -9.992086 -9.959277 -9.952218 -9.943934 -9.943458 -9.943227 -9.942565 -9.940595 -9.933685 -9.933536 -9.927169 -9.927028 -9.907842 -9.199520 -7.852695 -7.025304 -7.011673 -7.011047 -5.873444 -5.871347 -5.867407 -1.005839 -0.955609 -0.939929 -0.869702 -0.833166 -0.807062 -0.790761 -0.752756 -0.730916 -0.713881 -0.700597 -0.694940 -0.659285 -0.609328 -0.601986 -0.587422 -0.574047 -0.568358 -0.537626 -0.518507 -0.486411 -0.478549 -0.455805 -0.450266 -0.442035 -0.436476 -0.426700 -0.419358 -0.410101 -0.402010 -0.400561 -0.392854 -0.392216 -0.388497 -0.384194 -0.368197 -0.357150 -0.356135 -0.342987 -0.339987 -0.334946 -0.321759 -0.315098 -0.303872 -0.284972 -0.284382 -0.262803 -0.255744 -0.251907 -0.248737 -0.243658 -0.243049 -0.239485 -0.234618 -0.215906 -0.143398 -0.092795 -0.076651 -0.071505 -0.060765 -0.030491 -0.028302 -0.025690 -0.002333 0.009461 0.047012 0.058520 0.072333 0.077211 0.086329 0.089499 0.098861 0.119613 0.124435 0.129316 0.133502 0.139629 0.141483 0.149982 0.157243 0.162089 0.168067 0.169110 0.186194 0.188890 0.193016 0.205007 0.217265 0.233599 0.243574 0.249176 0.255030 0.259698 0.273241 0.278890 0.282512 0.296949 0.303337 0.310740 0.312906 0.320575 0.326042 0.333294 0.335922 0.339614 0.345498 0.353361 0.356456 0.361599 0.365118 0.372837 0.374771 0.380826 0.385782 0.388932 0.390734 0.396984 0.402875 0.404617 0.408957 0.411151 0.416727 0.427687 0.438609 0.446051 0.460348 0.466540 0.480247 0.484047 0.498283 0.504673 0.513865 0.524157 0.536815 0.550252 0.586106 0.591243 0.597056 0.603612 0.607868 0.622189 0.626890 0.641498 0.644488 0.653411 0.672883 0.681049 0.698741 0.710091 0.722724 0.728130 0.740820 0.753911 0.760480 0.778117 0.792853 0.813579 0.827177 0.834792 0.844591 0.855635 0.880119 0.894314 0.906284 0.923632 0.935722 0.945947 0.959681 0.969920 0.981890 0.996072 1.005694 1.013361 1.025678 1.033008 1.037637 1.054246 1.090919 1.099888 1.115914 1.160052 1.173306 1.224612 1.235461 1.263085 1.287046 1.313856 1.324758 1.367886 1.425721 1.444876 1.460997 1.587647 1.699916 5.076681 5.107440 5.197362 5.857896 5.889857 5.892389 7.377716 8.788860 22.237133 22.270687 22.451789 22.515819 22.537951 22.545312 22.553118 22.596211 22.627619 22.637520 22.669732 22.684926 22.744734 22.766050 31.353968 31.452616 41.403372 41.446623 41.531338 191.615016 217.690384 137.016874 121.097499 29.117136 29.119844 29.119178 22.044960 22.049118 15.956082 15.956668 15.953639 15.953648 15.954490 15.954538 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0.00678 0.15142 0.01748 -0.01267 0.00360 0.01195 -0.00427 -0.01289 0.00298 0.09308 -0.01550 -0.00704 0.00904 -0.00496 -0.00786 0.01587 -0.01379 -0.04657 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74384 1.22401 0.97469 1.01026 1.09031 0.92795 1.78713 1.80256 1.79773 0.22845 0.22761 0.22771 0.72539 0.91776 0.85931 0.65754 0.96905 0.86222 0.74112 1.22724 0.97922 1.00437 1.14853 0.64556 1.79478 1.79600 1.79936 0.20900 0.20965 0.20978 0.67554 0.68388 0.71687 0.30300 0.45342 0.54339 1.13285 0.85897 0.97486 1.02190 0.94895 1.21864 1.08601 0.35094 0.51810 0.44377 1.13288 0.85889 0.98266 1.01689 1.00087 1.10269 1.14781 0.38459 0.43797 0.46983 1.13253 0.85916 0.97238 0.87624 1.21354 1.10821 1.05030 0.41554 0.30652 0.32910 1.16025 0.82988 0.91995 0.91156 0.83423 1.07998 0.85178 0.14366 0.32373 0.22522 1.15930 0.83098 0.84538 0.70993 0.94695 1.02077 1.09336 0.13130 0.24001 0.37376 1.17447 0.81391 0.74885 0.61935 0.91374 0.80194 0.84997 -0.02956 -0.00387 0.23214 1.17439 0.81404 0.75582 0.54272 0.90485 0.93909 0.76794 0.01342 0.11711 0.21577 1.17439 0.81401 0.75679 0.54435 0.96227 0.88789 0.76304 0.17855 -0.05679 0.18433 1.17446 0.81405 0.76309 0.38384 0.91014 0.89550 0.75340 -0.18874 -0.12456 0.16162 1.17440 0.81406 0.75280 0.55503 0.93520 0.89517 0.77961 0.19802 0.01341 0.21953 1.17441 0.81405 0.75417 0.55465 0.91237 0.91238 0.78165 0.08190 0.18114 0.24491 1.17432 0.81398 0.75442 0.43262 0.89067 0.84177 0.88913 -0.09367 0.10199 -0.13745 1.17419 0.81433 0.72336 0.73418 0.92683 0.88093 0.92693 0.23037 0.16164 0.22664 1.17456 0.81389 0.79627 0.25528 0.87270 0.80721 0.79305 0.13123 0.03746 0.14172 1.17441 0.81402 0.75676 0.55949 0.89921 0.79671 0.90739 0.04583 0.19709 0.20945 1.17440 0.81400 0.75615 0.56949 0.93999 0.78571 0.88025 0.15014 0.21150 0.05639 1.17438 0.81409 0.75432 0.52551 0.93770 0.81393 0.86616 0.13332 0.17661 0.00512 1.17438 0.81407 0.75389 0.52886 0.88987 0.81158 0.91601 -0.04864 0.19183 0.19358 1.17454 0.81397 0.75629 0.63313 0.80041 0.85159 0.87163 -0.01775 0.17397 0.03720 0.50554 0.19999 0.50500 0.19395 0.48862 0.20985 0.51401 0.24245 0.51454 0.24023 0.48835 0.15183 0.50729 0.25819 0.50608 0.25370 0.51069 0.26019 0.51057 0.21858 0.50763 0.20495 0.51033 0.22585 0.51000 0.22473 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 S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.033533 0.859298 -0.554990 -0.535079 -0.263505 -0.280242 -0.351751 -0.120931 -0.245144 -0.208830 0.457210 -0.337231 -0.411621 0.332228 -0.799409 0.176638 -0.360360 -0.338027 -0.201148 -0.225435 -0.094981 0.294473 0.301048 0.301533 0.243535 0.245229 0.359815 0.234514 0.240221 0.229117 0.270850 0.287419 0.263818 0.265269 0.00000 1.88617901e-01 1.21889600e+00 -9.34534715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4794 3.0981 -2.3754 3.9333 -125.2731 -128.2365 -141.8693 -20.2826 0.2099 -2.0486 6.5199 3.5564 -10.0763 -20.2826 0.2099 -2.0486 -275.9063 88.6155 -80.3208 -69.3882 103.2471 -72.0399 -47.1012 7.8275 -33.5416 -9.4430 -10517.8019 -2556.1578 -1143.4288 1304.1803 -1018.3801 1188.9073 246.4054 -746.9915 299.0789 -2170.2549 -2028.6985 -656.3362 89.7340 -197.8676 448.6318 0 -1733.1475257 9.801E-9 2.259E-5 4.8473615,2.64413,-7.4914915,-15.079595,0.1560206,-1.5230949 C01 [X(C14H13Cl1N2O3S1)] 0.1886179 1.218896 -0.9345347 @ 0.000055281 -0.000009045 0.000042289 0.000078103 0.000048645 0.000023769 -0.000041463 -0.000019833 -0.000022446 -0.000039485 -0.000028306 -0.000008982 0.000017613 0.000009747 0.000011009 0.000026986 -0.000018353 -0.000016577 -0.000014515 0.000045499 -0.000014784 -0.000021769 0.000020556 0.000000316 0.000003367 -0.000018088 0.000004378 -0.000011227 0.000012385 0.000011848 -0.000019367 -0.000016289 0.000004972 0.000006820 0.000011964 -0.000015089 0.000012546 0.000007428 0.000005825 0.000036829 0.000002744 0.000000140 0.000009139 -0.000008469 -0.000002434 -0.000041502 -0.000033254 -0.000028423 -0.000023436 -0.000000675 0.000008112 -0.000002588 -0.000013280 0.000028426 0.000036542 0.000006631 0.000009784 0.000022785 -0.000001094 0.000002902 -0.000107607 -0.000001358 -0.000057515 0.000006293 -0.000001058 -0.000007149 0.000002086 0.000004735 0.000004512 0.000010002 -0.000009887 -0.000004071 0.000001050 -0.000005904 -0.000005441 -0.000002883 0.000001436 0.000005952 0.000012172 -0.000000580 -0.000014042 -0.000002036 0.000004160 0.000019145 0.000007311 0.000007654 0.000010933 -0.000002386 0.000000889 0.000003249 0.000000539 0.000006449 0.000005216 -0.000011407 0.000000553 -0.000014024 -0.000002876 0.000001005 0.000010480 -0.000000916 -0.000007007 -0.000002282 311.6793999999998 AuxInfo=1/0/N:17,18,19,20,14,21,16,1,6,7,5;15,12,13,9,10,11,8,3,4,2/E:(1,2)(3,4);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34ClS3O1O1O1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000275718 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6793999999998 0 1 AuxInfo=1/0/N:17,18,19,20,14,21,16,1,6,7,5;15,12,13,9,10,11,8,3,4,2/E:(1,2)(3,4);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34ClS3O1O1O1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9708.inp" -scrdir="/scratch/" chk=000275718-Freq.chk nprocshared=4 mem=3GB #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 000275718 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000205 0.000053 0.108445 0.029058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632379e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.1320484747 252 580 252 84 84 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 0 311.6793999999998 AuxInfo=1/0/N:17,18,19,20,14,21,16,1,6,7,5;15,12,13,9,10,11,8,3,4,2/E:(1,2)(3,4);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34ClS3O1O1O1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.621410 0.000000 7.124286 1.656838 0.000000 9.734590 1.635135 2.846002 0.000000 6.904565 3.715823 3.425894 5.297379 0.000000 8.220843 2.303805 2.957745 3.318867 2.794335 0.000000 6.872066 2.853941 2.686210 4.039572 2.316779 1.362173 0.000000 9.622851 1.893410 2.875222 2.838784 4.008971 3.510136 4.177156 0.000000 10.941716 2.829091 4.010357 3.032302 5.370062 4.549788 5.400103 1.405316 0.000000 9.225006 2.852640 3.293273 4.133950 3.389309 3.916218 4.334973 1.403479 2.475236 0.000000 11.548559 4.693573 5.446386 5.387348 5.735177 5.996191 6.674872 2.800311 2.467856 2.470351 0.000000 11.828509 4.144622 5.167571 4.436686 6.090759 5.698175 6.530255 2.409637 1.410903 2.837814 1.421365 0.000000 10.284521 4.161945 4.642240 5.243561 4.468878 5.213869 5.694080 2.408645 2.834974 1.413977 1.419798 2.444271 0.000000 4.620246 4.502427 3.417199 5.876451 2.450369 3.752395 2.471468 5.463069 6.842239 5.121564 7.584333 7.779237 6.341188 0.000000 12.729296 6.211293 6.913727 6.849648 6.973796 7.441392 8.114941 4.318099 3.854794 3.861652 1.517828 2.550863 2.556052 8.895142 0.000000 6.105488 3.478059 2.881186 4.947135 1.267346 2.459002 1.428760 4.334424 5.703287 4.040879 6.490673 6.639004 5.300494 1.485544 7.835259 0.000000 4.097003 5.784639 4.716553 7.231899 2.986658 4.903546 3.685597 6.506929 7.910471 5.918867 8.313635 8.705256 6.971698 1.419152 9.500014 2.500997 0.000000 4.099797 4.588692 3.232293 5.713979 3.650549 4.254033 2.968123 5.820514 7.117330 5.720820 8.142671 8.170503 7.005954 1.421218 9.510350 2.532451 2.458792 0.000000 2.787936 6.890685 5.630251 8.259422 4.372064 6.153196 4.860164 7.682075 9.075136 7.107157 9.475624 9.876525 8.131773 2.453232 10.633807 3.800440 1.408734 2.840053 0.000000 2.788575 5.917438 4.453696 6.963121 4.850800 5.648405 4.340427 7.105739 8.388129 6.939848 9.322559 9.404352 8.158299 2.453176 10.639951 3.821022 2.836354 1.410148 2.468245 0.000000 1.817919 6.923747 5.500277 8.120604 5.116121 6.437955 5.095553 7.922287 9.267122 7.535675 9.916911 10.173471 8.649072 2.802364 11.145033 4.287624 2.425161 2.427391 1.410830 1.409600 0.000000 11.345847 2.918921 4.243661 2.503697 6.023669 4.715684 5.645046 2.172521 1.095009 3.455410 3.470971 2.199005 3.929609 7.296832 4.748268 6.180512 8.474100 7.422956 9.611856 8.694106 9.689017 0.000000 8.260741 2.985304 3.000774 4.509596 2.424392 3.599320 3.718060 2.186559 3.466555 1.096230 3.465840 3.934005 2.189981 4.155384 4.744794 3.143485 4.856487 4.884906 6.053568 6.073795 6.560648 4.354428 0.000000 8.528722 2.624724 3.343913 3.844086 2.278028 1.054903 1.930837 3.230650 4.315280 3.351104 5.383720 5.274311 4.530395 3.921778 6.757322 2.457745 4.880549 4.698239 6.229468 6.087839 6.714176 4.687165 3.011532 0.000000 12.860698 4.997684 6.094038 4.998996 7.162588 6.587369 7.494313 3.405731 2.168630 3.934195 2.181639 1.096382 3.438992 8.835769 2.753044 7.687971 9.789513 9.176598 10.955683 10.407184 11.218488 2.529587 5.030380 6.207642 0.000000 10.230275 5.021415 5.287642 6.233976 4.562593 5.827425 6.160478 3.403083 3.930702 2.168909 2.180578 3.439186 1.095737 6.475448 2.763459 5.536639 6.890173 7.263285 8.007687 8.328833 8.648906 5.025291 2.509945 5.052586 4.347306 0.000000 6.554770 3.238099 2.874705 4.132678 3.236312 2.023259 1.022946 4.835597 5.986478 5.147851 7.468766 7.210552 6.541846 2.632745 8.940898 2.134530 3.921035 2.672228 4.885326 3.951777 4.869495 6.088139 4.570446 2.843117 8.132879 7.053525 0.000000 13.612692 6.693112 7.593415 7.189219 7.569161 7.800581 8.613848 4.833278 4.177882 4.544423 2.178492 2.825225 3.332914 9.610718 1.105367 8.450631 10.245151 10.262654 11.438793 11.451886 11.980831 4.942594 5.467030 7.096579 2.721501 3.601878 9.450975 0.000000 13.077277 6.678507 7.275753 7.198102 7.708538 8.150787 8.770877 4.820360 4.235977 4.472273 2.174690 2.916411 3.242258 9.452977 1.106455 8.487945 10.085333 9.948942 11.143362 11.015996 11.561479 5.031044 5.367664 7.550672 2.895590 3.460138 9.536593 1.778651 0.000000 12.578471 6.705544 7.259480 7.542172 6.879524 7.734469 8.302230 4.838041 4.645837 4.075912 2.180758 3.469732 2.664931 8.856092 1.102878 7.850535 9.302813 9.581001 10.411848 10.658782 11.028247 5.624797 4.769270 6.959887 3.820181 2.413293 9.181594 1.786179 1.783673 0.000000 4.965763 6.077287 5.223494 7.603137 2.733580 5.017653 3.970622 6.572602 7.969460 5.829895 8.133558 8.647948 6.756213 2.174924 9.232602 2.693080 1.094596 3.445504 2.177966 3.930744 3.424529 8.618823 4.745757 4.781271 9.739687 6.557943 4.417441 9.934083 9.896746 8.942435 0.000000 4.960404 3.867905 2.507790 4.804859 3.907536 3.862228 2.747840 5.291351 6.492229 5.438901 7.787333 7.641407 6.783234 2.186414 9.213448 2.759200 3.449636 1.095931 3.933005 2.172618 3.421099 6.672802 4.767136 4.468460 8.592197 7.196493 2.290417 9.933981 9.605474 9.407902 4.346838 0.000000 2.915467 7.876821 6.649899 9.289676 5.075314 7.064280 5.807023 8.550136 9.949392 7.859718 10.162582 10.669791 8.781904 3.449650 11.236506 4.682030 2.182487 3.933340 1.093395 3.454042 2.178953 10.543580 6.780352 7.050010 11.758937 8.540347 5.889087 12.048902 11.760810 10.921322 2.524678 5.025931 0.000000 2.917656 6.325162 4.819822 7.174036 5.787886 6.279587 5.032637 7.611787 8.813223 7.580388 9.896822 9.877672 8.812173 3.449098 11.232399 4.710699 3.929250 2.181630 3.454076 1.093373 2.178046 9.022608 6.801355 6.828658 10.833607 9.051711 4.494824 12.057775 11.531412 11.318589 5.023510 2.512333 4.349334 0.000000 C14H13ClN2O3S 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 0 311.6793999999998 AuxInfo=1/0/N:17,18,19,20,14,21,16,1,6,7,5;15,12,13,9,10,11,8,3,4,2/E:(1,2)(3,4);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:34ClS3O1O1O1N2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;;s6;s2;s8;s8;;s9s11;s10s11;;s11;s5s7s14;s14;s14;s17;s18;s1s19s20;s9;s10;s6;s12;s13;s7;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5204961 0.1031923 0.0958740 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= 12880 NPrTT= 64739 LenC2= 10411 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1732.46625786495 -1731.74215227958 0.724105585371 -1732.55752272818 -0.815370448602 -1731.74842189665 0.809100831531 -1732.72013370198 -0.971711805331 -1733.02983349689 -0.309699794907 -1733.07470206475 -0.044868567864 -1733.14234629460 -0.067644229850 -1733.14582641686 -0.003480122260 -1733.14733177163 -0.001505354768 -1733.14750029705 -0.000168525415 -1733.14754137869 -0.000041081645 -1733.14754429464 -0.000002915946 -1733.14760013155 -0.000055836913 -1733.14759192406 0.000008207489 -1733.14760046006 -0.000008535997 -1733.14760178631 -0.000001326252 -1733.14760355052 -0.000001764206 -1733.14760356949 -0.000000018972 -1733.14760357137 -0.000000001880 -1733.14760357222 -0.000000000850 -1733.14760357223 -0.000000000014 -1733.14760357221 0.000000000023 -1733.14760357 23 1.726604829637e+03 -7.708057224379e+03 2.434172742696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.17D+03 2.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.47D+02 5.07D+00. 102 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.93D+00 2.87D-01. 102 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.81D-03 4.82D-03. 91 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 6.65D-07 6.61D-05. 18 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.77D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.25D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.518 -10.599 200.904 8.204 -21.173 151.312 695.823 -94.862 468.154 68.982 -100.053 433.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3466.400S 2018-03-20T04:46:31.000+01:00 -100.72053 -88.25915 -18.78195 -18.76825 -18.76468 -14.10261 -14.07481 -10.04165 -9.99209 -9.95928 -9.95222 -9.94394 -9.94346 -9.94323 -9.94257 -9.94060 -9.93369 -9.93354 -9.92717 -9.92703 -9.90784 -9.19953 -7.85271 -7.02531 -7.01168 -7.01106 -5.87346 -5.87136 -5.86742 -1.00584 -0.95561 -0.93993 -0.86971 -0.83317 -0.80706 -0.79076 -0.75276 -0.73091 -0.71388 -0.70060 -0.69494 -0.65928 -0.60933 -0.60199 -0.58742 -0.57405 -0.56836 -0.53763 -0.51851 -0.48641 -0.47855 -0.45581 -0.45027 -0.44204 -0.43648 -0.42670 -0.41936 -0.41010 -0.40201 -0.40056 -0.39286 -0.39222 -0.38850 -0.38419 -0.36820 -0.35715 -0.35614 -0.34299 -0.33999 -0.33495 -0.32176 -0.31510 -0.30387 -0.28497 -0.28439 -0.26281 -0.25575 -0.25191 -0.24874 -0.24366 -0.24305 -0.23949 -0.23463 -0.21591 -0.14340 -0.09280 -0.07665 -0.07151 -0.06076 -0.03050 -0.02831 -0.02569 -0.00234 0.00942 0.04701 0.05852 0.07233 0.07721 0.08632 0.08949 0.09886 0.11961 0.12443 0.12931 0.13350 0.13963 0.14148 0.14997 0.15724 0.16209 0.16806 0.16910 0.18618 0.18888 0.19300 0.20499 0.21726 0.23357 0.24358 0.24918 0.25505 0.25971 0.27320 0.27879 0.28250 0.29695 0.30331 0.31072 0.31288 0.32053 0.32604 0.33331 0.33594 0.33962 0.34551 0.35333 0.35647 0.36158 0.36511 0.37284 0.37476 0.38082 0.38577 0.38892 0.39070 0.39695 0.40286 0.40461 0.40894 0.41111 0.41674 0.42770 0.43859 0.44607 0.46032 0.46654 0.48025 0.48406 0.49827 0.50468 0.51387 0.52414 0.53682 0.55024 0.58610 0.59123 0.59706 0.60363 0.60786 0.62221 0.62688 0.64157 0.64449 0.65344 0.67289 0.68104 0.69873 0.71008 0.72272 0.72814 0.74083 0.75390 0.76048 0.77810 0.79289 0.81355 0.82718 0.83477 0.84457 0.85564 0.88011 0.89431 0.90627 0.92361 0.93573 0.94594 0.95968 0.96993 0.98188 0.99607 1.00574 1.01338 1.02568 1.03299 1.03762 1.05424 1.09091 1.09989 1.11593 1.16003 1.17328 1.22461 1.23544 1.26307 1.28701 1.31384 1.32473 1.36788 1.42572 1.44488 1.46101 1.58764 1.69992 5.07668 5.10742 5.19736 5.85787 5.88986 5.89237 7.37770 8.78883 22.23713 22.27068 22.45179 22.51582 22.53795 22.54531 22.55311 22.59620 22.62762 22.63752 22.66973 22.68492 22.74473 22.76604 31.35397 31.45262 41.40335 41.44661 41.53133 191.61500 217.69037 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 S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.033485 0.859105 -0.554890 -0.535074 -0.263433 -0.280232 -0.351607 -0.120772 -0.245201 -0.209016 0.457213 -0.337216 -0.411574 0.332132 -0.799400 0.176471 -0.360296 -0.338064 -0.201174 -0.225345 -0.095084 0.294488 0.301167 0.301564 0.243527 0.245217 0.359794 0.234514 0.240223 0.229108 0.270817 0.287431 0.263840 0.265251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O N N C C C C C C C C C C C C C C -0.033485 0.859105 -0.554890 -0.535074 -0.263433 0.021332 0.008187 -0.120772 0.049287 0.092151 0.457213 -0.093689 -0.166357 0.332132 -0.095555 0.176471 -0.089479 -0.050633 0.062666 0.039907 -0.095084 0.00000 -3.29214526e-01 -1.33730773e+00 7.05176554e-01 3.79517518e+02 -1.05988760e+01 2.00904151e+02 8.20381910e+00 -2.11725904e+01 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