Gaussian 09 GINC-KIMIK2124 CBGUSER 000035512 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.06789999999984 0 1 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24206.inp" -scrdir="/scratch/" chk=000035512.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 18 17 19 8 12 13 8 14 13 14 13 30 31 14 33 34 9 20 10 11 21 22 23 24 25 26 27 15 16 17 28 18 29 19 19 32 1.7288 1.7285 1.4696 1.4162 1.3906 1.4741 1.3026 1.3109 1.3854 1.3749 1.0138 1.0144 1.3743 1.0141 1.0142 1.5333 1.0976 1.5259 1.526 1.0948 1.0925 1.0983 1.0919 1.095 1.0958 1.0952 1.4069 1.4069 1.3948 1.0883 1.3948 1.0845 1.3949 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 8 12 8 13 13 13 30 14 14 33 3 3 3 4 4 9 8 8 8 10 10 11 9 9 9 22 22 23 9 9 9 25 25 26 3 3 15 3 3 5 4 4 5 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 12 13 13 14 14 30 31 31 33 34 34 4 9 20 9 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 16 16 5 6 6 5 7 7 17 28 28 18 29 29 15 19 19 19 32 32 17 18 18 118.4217 114.5697 126.107 117.4547 119.1584 122.073 120.7695 116.982 121.234 121.2163 117.5496 114.5749 110.0289 109.9208 106.8487 105.635 109.6564 110.4684 110.4801 110.3926 110.7063 107.1843 107.5149 114.0489 108.56 113.2444 105.1447 110.3981 104.6638 112.4762 110.291 110.9695 107.1776 108.2924 107.4283 120.8791 120.8016 118.3193 122.634 117.0968 120.1553 123.4958 119.4548 117.0472 120.8413 119.9747 119.167 120.8438 121.764 117.3921 117.8417 122.1625 119.9959 119.998 119.0529 120.949 122.1821 117.8162 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 14 8 8 14 14 13 13 30 30 31 31 33 33 34 34 3 3 3 4 4 4 20 20 20 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 3 3 16 16 3 3 15 15 12 12 28 28 12 12 29 29 1 1 15 15 16 16 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 8 8 8 14 14 13 13 14 14 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 9 20 4 9 20 15 16 15 16 5 6 5 6 3 9 20 5 7 3 6 4 7 3 5 3 5 4 5 4 5 10 11 21 10 11 21 10 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 17 28 17 28 18 29 18 29 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 17 -137.6418 101.9646 -18.8947 32.1587 -88.2349 150.9057 138.4946 -41.5012 -30.0075 149.9966 -19.9734 156.1462 148.9128 -34.9677 -22.9643 99.1758 -144.0981 -0.1207 -179.5686 -3.2387 -179.2433 14.4342 -166.1056 -3.4916 172.7293 -178.5298 -2.309 179.7058 0.2227 -0.1888 -179.6719 60.0055 -177.1557 -58.3669 -64.9477 57.8911 176.6799 -178.9765 -56.1377 62.6512 61.4026 178.2504 -65.9746 -61.3041 55.5437 171.3187 -178.2831 -61.4354 54.3396 -66.4214 173.9927 55.0667 56.2786 -63.3074 177.7666 173.0538 53.4679 -65.4581 179.9972 -1.518 -0.0068 178.4779 179.9973 -0.1283 0.0014 179.8757 -179.9572 0.0064 1.546 -178.4905 0.0046 179.9727 -179.8751 0.093 -0.0573 179.9616 179.9808 -0.0003 -179.987 -0.0052 0.0455 -179.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 11628 NPrTT= 57733 LenC2= 10177 LenP2D= 32638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.18D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00355 0.00423 0.01141 0.01554 0.01582 0.01619 0.01950 0.01985 0.02019 0.02032 0.02038 0.02052 0.02075 0.02124 0.02129 0.02156 0.02158 0.02159 0.02168 0.02374 0.02408 0.03209 0.03603 0.04793 0.05123 0.05355 0.05456 0.05534 0.05672 0.05689 0.07321 0.07798 0.14598 0.15707 0.15795 0.15998 0.15998 0.16000 0.16000 0.16000 0.16006 0.16021 0.16026 0.16072 0.16195 0.17142 0.17231 0.18211 0.21350 0.21523 0.23183 0.23946 0.24447 0.24608 0.24725 0.24983 0.24998 0.25265 0.26285 0.28058 0.29758 0.30102 0.30821 0.31986 0.32693 0.33743 0.34042 0.34127 0.34193 0.34250 0.34267 0.34529 0.34562 0.34907 0.34951 0.35128 0.35614 0.38609 0.41288 0.42024 0.43591 0.44684 0.45228 0.45283 0.45313 0.45324 0.45686 0.45807 0.46440 0.49309 0.50079 0.50148 0.51682 0.61060 0.63800 RFO step: Lambda=-3.41890401D-07. 1 2 3 0.00135459 0.00000103 0.00000000 0.00000098 0.00000074 0.00000074 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 A58 A59 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 D79 D80 D81 D82 3.42843 3.41996 2.90024 2.68824 2.65766 2.76065 2.50226 2.51458 2.68040 2.60933 1.92147 1.92284 2.61163 1.91861 1.91952 2.96148 2.09365 2.91863 2.92348 2.09927 2.08710 2.08939 2.08747 2.08568 2.08912 2.09191 2.69511 2.69144 2.65526 2.06429 2.66131 2.06400 2.66696 2.66265 2.06710 2.09371 2.00973 2.17064 2.03886 2.01786 2.13258 2.03728 2.10133 2.07621 2.08332 2.12336 1.95853 1.95198 1.82733 1.95985 1.87839 1.87945 1.97824 1.90173 1.86492 1.94181 1.88160 1.89210 1.93432 1.91845 1.95682 1.88336 1.88859 1.87996 1.91932 1.93263 1.94736 1.89852 1.87948 1.88494 2.11508 2.10345 2.06287 2.15058 2.06714 2.06526 2.21244 2.10164 1.96909 2.10180 2.10317 2.07778 2.10657 2.10283 2.07366 2.05919 2.11171 2.11209 2.10652 2.09536 2.08118 2.12652 2.08060 2.07606 -2.37526 1.68724 -0.34302 0.62797 -1.59272 2.66021 2.50572 -0.57050 -0.48404 2.72293 -0.36594 2.75337 2.63039 -0.53349 -0.47182 1.74464 -2.47311 0.04098 -3.09301 -0.07266 3.09120 0.26524 -2.88346 -0.17845 2.94196 3.12844 -0.03434 -3.11508 0.03312 0.00108 -3.13391 1.18170 -2.92925 -0.88836 -1.03828 1.13396 -3.10833 -3.10309 -0.93085 1.11004 1.06377 -3.13906 -1.04860 -1.08657 0.99378 3.08424 3.12417 -1.07867 1.01180 -1.05932 3.12516 1.02503 1.13421 -0.96450 -3.06463 -3.08284 1.10164 -0.99849 -3.10808 0.00165 -0.03038 3.07935 3.09038 -0.06755 0.01224 3.13749 -3.13813 0.02441 0.03487 -3.08578 0.01236 3.13653 -3.11316 0.01101 0.02458 -3.11950 -3.13860 0.00052 3.12032 -0.01886 -0.00399 3.14002 0.00000 0.00003 0.00003 0.00001 0.00006 0.00003 0.00018 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00008 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00004 -0.00011 -0.00001 -0.00005 -0.00001 0.00005 -0.00011 0.00001 -0.00006 0.00002 0.00004 -0.00008 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00007 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00006 -0.00009 0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00005 0.00004 0.00002 0.00001 0.00007 0.00002 0.00001 0.00002 0.00003 0.00003 0.00000 0.00007 0.00001 0.00005 0.00003 0.00003 0.00007 0.00000 -0.00007 0.00005 0.00005 0.00010 0.00001 0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00000 -0.00007 0.00010 0.00007 -0.00001 -0.00010 0.00005 -0.00007 -0.00005 0.00000 0.00000 0.00007 0.00005 -0.00005 0.00008 -0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00009 -0.00007 0.00003 -0.00004 0.00006 -0.00005 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00048 -0.00052 -0.00043 -0.00031 -0.00035 -0.00026 0.00007 -0.00017 -0.00012 -0.00036 0.00004 0.00010 0.00021 0.00027 0.00034 0.00031 0.00022 -0.00015 -0.00011 0.00014 0.00009 -0.00010 -0.00014 -0.00008 -0.00002 -0.00001 0.00005 0.00006 0.00010 0.00005 0.00008 -0.00054 -0.00055 -0.00053 -0.00055 -0.00056 -0.00054 -0.00051 -0.00052 -0.00050 0.00014 0.00009 0.00004 0.00019 0.00014 0.00009 0.00011 0.00006 0.00001 0.00027 0.00036 0.00036 0.00028 0.00037 0.00037 0.00032 0.00041 0.00041 -0.00012 -0.00011 0.00011 0.00013 0.00013 0.00018 -0.00011 -0.00006 -0.00003 -0.00005 -0.00004 -0.00007 0.00005 0.00006 0.00000 0.00000 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00008 0.00039 0.00011 0.00006 0.00001 0.00031 -0.00005 -0.00012 0.00001 -0.00002 0.00007 0.00007 0.00001 -0.00001 0.00015 0.00003 -0.00007 0.00010 0.00002 -0.00004 -0.00016 0.00002 0.00000 -0.00005 -0.00003 -0.00009 -0.00002 -0.00018 0.00000 -0.00011 -0.00004 0.00017 -0.00019 0.00005 -0.00010 0.00009 0.00011 -0.00027 0.00004 -0.00029 -0.00029 -0.00004 0.00012 -0.00018 0.00001 0.00002 -0.00020 -0.00004 -0.00005 0.00011 0.00018 -0.00021 0.00003 -0.00020 0.00026 0.00001 0.00011 -0.00023 0.00027 -0.00042 0.00023 -0.00008 0.00026 -0.00010 -0.00001 -0.00017 0.00022 0.00005 0.00003 0.00008 -0.00007 0.00002 -0.00008 0.00019 -0.00009 0.00026 -0.00021 -0.00005 0.00009 0.00006 -0.00014 -0.00011 0.00012 -0.00002 0.00016 -0.00008 -0.00008 0.00015 0.00006 -0.00021 -0.00010 0.00016 -0.00005 -0.00080 -0.00059 -0.00068 -0.00007 0.00015 0.00005 0.00050 0.00004 -0.00030 -0.00076 0.00022 0.00113 0.00097 0.00188 -0.00012 -0.00041 -0.00015 0.00036 -0.00019 -0.00004 -0.00095 -0.00025 0.00027 -0.00354 -0.00267 0.00074 0.00160 0.00119 0.00071 -0.00063 -0.00111 -0.00019 0.00002 0.00005 -0.00002 0.00019 0.00023 -0.00024 -0.00003 0.00001 0.00109 0.00139 0.00164 0.00100 0.00131 0.00155 0.00071 0.00102 0.00126 -0.00050 -0.00069 -0.00061 -0.00056 -0.00076 -0.00067 -0.00033 -0.00053 -0.00044 -0.00025 0.00002 0.00020 0.00047 0.00036 -0.00007 -0.00010 -0.00052 -0.00017 -0.00008 -0.00043 -0.00035 -0.00014 -0.00026 0.00028 0.00015 0.00035 -0.00007 0.00026 -0.00015 -0.00014 0.00026 -0.00002 0.00038 -0.00006 0.00003 0.00040 0.00009 0.00004 0.00001 0.00031 -0.00006 -0.00017 0.00003 0.00000 0.00007 0.00005 0.00002 -0.00001 0.00011 0.00003 -0.00002 0.00015 0.00004 -0.00003 -0.00010 0.00004 0.00001 -0.00003 0.00000 -0.00006 -0.00002 -0.00010 0.00001 -0.00006 -0.00001 0.00020 -0.00011 0.00005 -0.00018 0.00014 0.00016 -0.00017 0.00006 -0.00028 -0.00027 -0.00009 0.00017 -0.00018 -0.00003 0.00002 -0.00026 0.00006 0.00001 0.00010 0.00009 -0.00017 -0.00003 -0.00025 0.00026 0.00000 0.00018 -0.00018 0.00021 -0.00034 0.00019 -0.00007 0.00021 -0.00010 -0.00002 -0.00008 0.00015 0.00008 -0.00001 0.00014 -0.00012 0.00002 -0.00004 0.00017 -0.00010 0.00024 -0.00017 -0.00007 0.00011 0.00004 -0.00013 -0.00012 0.00012 -0.00001 0.00016 -0.00007 -0.00009 0.00017 0.00002 -0.00019 -0.00008 0.00016 -0.00008 -0.00128 -0.00111 -0.00112 -0.00038 -0.00020 -0.00021 0.00057 -0.00013 -0.00041 -0.00112 0.00026 0.00123 0.00118 0.00215 0.00022 -0.00010 0.00007 0.00021 -0.00030 0.00011 -0.00086 -0.00035 0.00013 -0.00362 -0.00269 0.00073 0.00165 0.00125 0.00081 -0.00058 -0.00102 -0.00074 -0.00054 -0.00048 -0.00057 -0.00037 -0.00031 -0.00075 -0.00055 -0.00049 0.00122 0.00149 0.00168 0.00119 0.00145 0.00164 0.00082 0.00108 0.00127 -0.00023 -0.00033 -0.00025 -0.00028 -0.00039 -0.00030 -0.00001 -0.00011 -0.00003 -0.00037 -0.00009 0.00031 0.00059 0.00048 0.00011 -0.00021 -0.00058 -0.00020 -0.00013 -0.00048 -0.00041 -0.00008 -0.00021 0.00028 0.00016 0.00029 -0.00010 0.00022 -0.00016 -0.00010 0.00027 0.00002 0.00039 3.42837 3.42000 2.90065 2.68832 2.65770 2.76066 2.50257 2.51452 2.68023 2.60936 1.92148 1.92290 2.61168 1.91862 1.91950 2.96159 2.09368 2.91861 2.92363 2.09931 2.08707 2.08929 2.08751 2.08569 2.08909 2.09191 2.69505 2.69142 2.65516 2.06430 2.66125 2.06399 2.66716 2.66253 2.06715 2.09353 2.00987 2.17080 2.03870 2.01791 2.13231 2.03701 2.10124 2.07638 2.08315 2.12333 1.95856 1.95172 1.82739 1.95987 1.87849 1.87954 1.97808 1.90170 1.86467 1.94208 1.88160 1.89227 1.93414 1.91866 1.95648 1.88355 1.88852 1.88016 1.91922 1.93261 1.94728 1.89867 1.87956 1.88493 2.11522 2.10333 2.06289 2.15053 2.06730 2.06516 2.21268 2.10147 1.96901 2.10191 2.10321 2.07765 2.10646 2.10295 2.07366 2.05935 2.11164 2.11200 2.10669 2.09537 2.08099 2.12644 2.08076 2.07598 -2.37654 1.68613 -0.34414 0.62759 -1.59292 2.66000 2.50630 -0.57063 -0.48445 2.72181 -0.36568 2.75460 2.63156 -0.53135 -0.47160 1.74454 -2.47303 0.04118 -3.09331 -0.07255 3.09034 0.26489 -2.88334 -0.18206 2.93927 3.12917 -0.03268 -3.11383 0.03393 0.00050 -3.13493 1.18096 -2.92979 -0.88884 -1.03885 1.13359 -3.10864 -3.10384 -0.93140 1.10955 1.06500 -3.13758 -1.04692 -1.08538 0.99523 3.08588 3.12499 -1.07759 1.01307 -1.05955 3.12483 1.02478 1.13392 -0.96488 -3.06493 -3.08285 1.10153 -0.99852 -3.10845 0.00156 -0.03007 3.07994 3.09086 -0.06744 0.01203 3.13691 -3.13833 0.02428 0.03439 -3.08619 0.01228 3.13632 -3.11288 0.01116 0.02486 -3.11959 -3.13838 0.00035 3.12021 -0.01859 -0.00397 3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000030 0.006883 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.207749e-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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 18 17 19 8 12 13 8 14 13 14 13 30 31 14 33 34 9 20 10 11 21 22 23 24 25 26 27 15 16 17 28 18 29 19 19 32 1.8142 1.8098 1.5347 1.4226 1.4064 1.4609 1.3241 1.3307 1.4184 1.3808 1.0168 1.0175 1.382 1.0153 1.0158 1.5671 1.1079 1.5445 1.547 1.1109 1.1044 1.1057 1.1046 1.1037 1.1055 1.107 1.4262 1.4242 1.4051 1.0924 1.4083 1.0922 1.4113 1.409 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 8 12 8 13 13 13 30 14 14 33 3 3 3 4 4 9 8 8 8 10 10 11 9 9 9 22 22 23 9 9 9 25 25 26 3 3 15 3 3 5 4 4 5 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 12 13 13 14 14 30 31 31 33 34 34 4 9 20 9 20 20 10 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 16 16 5 6 6 5 7 7 17 28 28 18 29 29 15 19 19 19 32 32 17 18 18 119.9606 115.1491 124.3684 116.8181 115.6147 122.188 116.7276 120.3975 118.9579 119.3657 121.6598 112.2158 111.8402 104.698 112.2912 107.6241 107.6845 113.3449 108.9613 106.8519 111.2578 107.8077 108.4091 110.8283 109.9188 112.1172 107.9086 108.2084 107.7135 109.9691 110.7316 111.5753 108.7773 107.6863 107.9993 121.1852 120.5187 118.1937 123.219 118.4383 118.3308 126.7634 120.4151 112.8203 120.4244 120.5029 119.048 120.6978 120.4835 118.8122 117.983 120.992 121.0139 120.6947 120.0552 119.2426 121.8408 119.2097 118.9493 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 14 8 8 14 14 13 13 30 30 31 31 33 33 34 34 3 3 3 4 4 4 20 20 20 8 8 8 11 11 11 21 21 21 8 8 8 10 10 10 21 21 21 3 3 16 16 3 3 15 15 12 12 28 28 12 12 29 29 1 1 15 15 16 16 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 8 8 8 14 14 13 13 14 14 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 9 20 4 9 20 15 16 15 16 5 6 5 6 3 9 20 5 7 3 6 4 7 3 5 3 5 4 5 4 5 10 11 21 10 11 21 10 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 17 28 17 28 18 29 18 29 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 -136.0925 96.6715 -19.6537 35.98 -91.2559 152.4188 143.5674 -32.6871 -27.7333 156.0123 -20.9666 157.7565 150.71 -30.5669 -27.0335 99.9608 -141.6985 2.3477 -177.2167 -4.1629 177.1127 15.1972 -165.2104 -10.2244 168.5621 179.2462 -1.9674 -178.4809 1.8976 0.0619 -179.5596 67.7062 -167.8335 -50.899 -59.4891 64.9712 -178.0943 -177.794 -53.3338 63.6007 60.9497 -179.855 -60.0802 -62.256 56.9393 176.7141 179.0017 -61.803 57.9717 -60.6946 179.0587 58.73 64.9852 -55.2615 -175.5903 -176.6337 63.1196 -57.2092 -178.0798 0.0946 -1.7407 176.4337 177.0659 -3.8704 0.7014 179.7652 -179.8014 1.3988 1.9978 -176.8019 0.7081 179.7098 -178.3711 0.6306 1.4081 -178.734 -179.8283 0.0296 178.781 -1.0807 -0.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.06789999999984 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235782 0.000000 5.131055 5.957287 0.000000 7.136869 7.984533 2.476762 0.000000 6.508802 8.069038 2.370317 2.368099 0.000000 5.155064 6.766003 2.359173 4.127118 2.328017 0.000000 8.198696 9.715337 4.093831 2.312142 2.353664 4.673436 0.000000 6.313230 6.771098 1.469587 1.474059 2.751000 3.630761 3.652182 0.000000 7.390396 7.462445 2.460543 2.415396 3.502273 4.180928 4.392225 1.533320 0.000000 7.927603 8.356222 2.929635 2.923509 3.082388 3.747362 4.182927 2.513150 1.525934 0.000000 8.635663 8.481302 3.807918 2.848214 4.564537 5.636009 4.739095 2.513355 1.525969 2.510715 0.000000 4.004511 4.541173 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22403 0.97457 1.00957 1.09157 0.91861 1.79687 1.78959 1.80216 0.22722 0.22792 0.22751 0.85518 0.76164 0.91439 0.79528 0.65879 0.95238 0.74382 1.22404 0.97447 1.00978 1.09007 0.91856 1.78358 1.80287 1.80227 0.22832 0.22686 0.22755 0.68581 0.93043 0.91530 0.53394 0.91723 0.95642 1.15902 0.83111 0.80878 0.71427 0.95433 1.03966 1.14006 0.08299 0.17899 0.33410 1.15961 0.83048 0.86612 0.73792 0.94224 0.97164 1.05055 0.15134 0.06002 0.27277 1.15946 0.83064 0.85959 0.70888 0.96404 1.07100 0.98521 0.07840 0.29852 0.14797 1.15903 0.83134 0.81845 0.73523 1.05897 1.06976 1.03639 0.29219 0.31884 0.30896 1.15904 0.83138 0.81960 0.71746 1.05629 1.02881 1.07756 0.33443 0.25278 0.33159 1.17440 0.81395 0.73821 0.61748 0.83283 0.85660 0.88770 0.10483 0.06154 0.20597 1.17432 0.81403 0.73267 0.50667 0.88965 0.87297 0.86788 0.07067 0.05308 0.02440 1.17419 0.81425 0.72302 0.71467 0.91481 0.92154 0.89634 0.22165 0.18609 0.19626 1.17422 0.81428 0.72638 0.68481 0.91202 0.90079 0.91048 0.22056 0.19338 0.17599 1.17434 0.81406 0.76337 0.29948 0.82983 0.94880 0.81673 -0.10396 -0.20769 0.20325 1.17435 0.81427 0.77881 0.16513 0.88956 0.82820 0.83682 0.05024 0.19442 0.08392 1.17433 0.81435 0.77770 0.21837 0.84284 0.88946 0.83661 0.09406 0.18937 0.22269 1.17429 0.81399 0.74725 0.52126 0.90209 0.95019 0.79900 0.00392 0.23190 0.23106 1.17431 0.81403 0.75124 0.52864 0.92999 0.92973 0.78773 0.06733 0.14185 0.24600 1.17433 0.81389 0.74265 0.64769 0.90739 0.84949 0.85097 0.00069 -0.13059 0.24403 1.17435 0.81402 0.75249 0.51719 0.92179 0.93816 0.77217 -0.00694 0.09844 0.22055 1.17430 0.81393 0.74212 0.64997 0.80569 0.94221 0.86759 -0.03213 -0.04394 0.24459 0.52114 0.20708 0.52564 0.27037 0.51404 0.23451 0.51520 0.26528 0.51923 0.24782 0.51074 0.23849 0.51586 0.27952 0.51638 0.27709 0.51211 0.18843 0.51851 0.22620 0.49168 0.17157 0.48794 0.17474 0.51416 0.22429 0.49251 0.18939 0.49132 0.18633 -1.0752 -0.2694 -2.2739 2.5297 -134.6189 -116.6478 -123.4184 7.6868 -4.1027 1.5432 -9.7239 8.2472 1.4767 7.6868 -4.1027 1.5432 -263.1746 2.4585 -21.4208 -59.5964 -19.2235 20.3409 -59.2964 -17.0893 -10.6357 16.2951 -7127.7797 -1720.5261 -580.9510 316.7255 -233.0388 198.7209 25.1131 -87.8482 44.1002 -1401.1773 -1264.9868 -365.7809 -78.7584 -35.1926 60.6948 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 0 285.06789999999984 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300516 0.000000 5.243572 6.085936 0.000000 7.290561 8.100342 2.486970 0.000000 6.610114 8.213186 2.408111 2.452230 0.000000 5.126609 6.869985 2.394580 4.184861 2.328335 0.000000 8.295583 9.808917 4.077759 2.348659 2.332892 4.645059 0.000000 6.525096 6.951626 1.534743 1.460874 2.837544 3.728847 3.663616 0.000000 7.579435 7.617711 2.569227 2.515336 3.683494 4.371559 4.520476 1.567148 0.000000 8.266326 8.655173 3.173447 3.059830 3.397205 4.149358 4.353163 2.599924 1.544473 0.000000 8.764196 8.491224 3.901128 3.029768 4.846066 5.864017 5.034470 2.534725 1.547040 2.551729 0.000000 4.109969 4.664137 1.422553 3.684546 3.678629 2.935537 5.356405 2.561200 3.471337 4.308852 4.695360 0.000000 5.551274 6.998913 1.406373 2.805566 1.330659 1.380797 3.523817 2.483520 3.345361 3.322596 4.732972 2.502062 0.000000 7.280664 8.585851 2.717722 1.324139 1.418407 3.601897 1.382014 2.373383 3.335976 3.338435 4.110590 4.039837 2.326898 0.000000 2.767315 4.130979 2.481684 4.661835 4.170111 2.990926 5.932095 3.799653 4.847045 5.536138 6.086642 1.426189 3.010099 4.751106 0.000000 4.624991 4.105288 2.471822 4.347925 4.877257 4.203245 6.361647 3.001434 3.514035 4.639638 4.477770 1.424250 3.754670 5.022460 2.445781 0.000000 1.814248 2.821688 3.762755 5.906559 5.575084 4.241321 7.280590 4.948381 5.899347 6.712934 7.042801 2.457219 4.401328 6.109908 1.405103 2.811214 0.000000 4.115684 2.783774 3.760855 5.661641 6.122263 5.172661 7.630708 4.370212 4.876539 6.008486 5.721164 2.461655 4.943196 6.321668 2.817428 1.408304 2.429426 0.000000 2.814266 1.809768 4.276529 6.343753 6.427092 5.198330 8.046720 5.194876 5.927802 6.928819 6.903730 2.854717 5.216152 6.798905 2.451439 2.448362 1.411296 1.409012 0.000000 6.345715 6.418618 2.108494 2.083674 3.773481 4.489732 4.374224 1.107910 2.176760 3.527791 2.683481 2.561605 3.318534 3.193698 3.781625 2.623495 4.713218 3.849076 4.756594 0.000000 7.211668 6.916797 2.702156 3.435096 4.324302 4.443795 5.491036 2.167810 1.110885 2.160760 2.170911 3.189650 3.663630 4.218661 4.592828 2.903940 5.467248 4.169406 5.311038 2.490090 0.000000 8.796229 9.428704 3.602170 2.762948 3.143928 4.462797 3.586748 2.870150 2.195051 1.104447 2.828257 4.908049 3.504708 2.845965 6.054531 5.401563 7.323209 6.803007 7.660391 3.850289 3.090603 0.000000 9.100166 9.240050 4.152209 4.065444 4.459948 5.032365 5.326143 3.550338 2.184362 1.105658 2.772132 5.146685 4.352068 4.403581 6.411959 5.269697 7.502520 6.569881 7.585985 4.346761 2.504372 1.786976 0.000000 7.684846 8.316969 2.882156 3.441294 2.996600 3.270694 4.486880 2.883089 2.211408 1.104642 3.525460 3.974507 2.733278 3.405462 5.042480 4.504741 6.239642 5.827596 6.587950 3.885575 2.511647 1.789549 1.784917 0.000000 9.246083 9.237058 4.250768 2.689617 4.701374 6.126621 4.394146 2.772729 2.185797 2.838149 1.103693 5.230429 4.885189 3.724831 6.545621 5.225790 7.602048 6.507648 7.601463 3.016274 3.089450 2.668517 3.175313 3.859962 0.000000 9.571332 9.115111 4.739348 4.037622 5.632390 6.518269 5.878457 3.510095 2.196891 2.772458 1.105513 5.490411 5.503208 5.002821 6.907072 5.153334 7.818203 6.337101 7.588462 3.710636 2.536723 3.138641 2.533140 3.787797 1.796053 0.000000 8.574075 8.007150 4.139542 3.405584 5.438893 6.340122 5.593562 2.782157 2.208678 3.522337 1.106991 4.659424 5.197552 4.645765 6.029485 4.200077 6.827534 5.292062 6.529987 2.464005 2.511596 3.859979 3.777029 4.387292 1.784919 1.789945 0.000000 2.861245 4.979618 2.731227 4.696536 3.749121 2.564368 5.531245 4.123605 5.282590 5.762402 6.572650 2.192911 2.749716 4.494640 1.092376 3.444012 2.158268 3.908642 3.430929 4.286648 5.204296 6.129733 6.714905 5.179317 6.890593 7.430756 6.631067 0.000000 5.717062 4.941391 2.716606 4.149542 5.047827 4.684936 6.344517 2.724961 2.830732 4.098468 3.602559 2.190822 4.061267 5.008623 3.444702 1.092219 3.903094 2.158445 3.427148 2.309695 2.100913 4.915545 4.590649 4.177162 4.465989 4.184026 3.281517 4.363258 0.000000 4.653023 6.189714 2.625770 4.805164 3.257407 1.016799 5.567087 4.065885 4.567982 4.464420 6.098419 2.720323 2.106251 4.427912 2.681480 3.824019 3.730475 4.628450 4.597900 4.698567 4.386872 4.987150 5.230678 3.547064 6.525268 6.684254 6.495429 2.496792 4.386296 0.000000 5.705050 7.730288 3.300562 4.723883 2.484066 1.017521 4.695275 4.508346 5.112282 4.652390 6.574500 3.931607 2.050790 3.890402 3.852309 5.219591 5.059564 6.167828 6.110429 5.343696 5.285899 4.804479 5.505428 3.723819 6.731024 7.198411 7.139526 3.228714 5.685622 1.765291 0.000000 4.978929 2.894871 4.642212 6.354861 7.042773 6.162343 8.455818 5.022518 5.312475 6.523818 5.949414 3.451807 5.891803 7.144106 3.911277 2.173225 3.419351 1.093860 2.165106 4.396096 4.502059 7.373188 6.950504 6.450532 6.819181 6.447999 5.394103 5.002350 2.482575 5.589824 7.166283 0.000000 8.481395 10.277338 4.596995 3.254669 2.459914 4.651682 1.015282 4.446620 5.275781 4.907400 5.920330 5.855565 3.759804 2.073515 6.264806 6.985348 7.629237 8.226840 8.523350 5.221425 6.197771 4.128213 5.861979 4.864162 5.314138 6.713368 6.534203 5.709122 7.058460 5.640276 4.483053 9.113094 0.000000 8.956713 10.303116 4.706084 2.563369 3.273170 5.574474 1.015764 4.011069 4.817205 4.791026 5.022392 5.943019 4.372918 2.078109 6.593750 6.814929 7.893451 8.074263 8.567597 4.562455 5.851551 3.956120 5.691604 5.123107 4.219219 5.869057 5.507697 6.271767 6.705718 6.459228 5.687176 8.829372 1.773462 0.000000 0.5717629 0.1636358 0.1395672 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= 226 226 226 226 226 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 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= 11628 NPrTT= 57733 LenC2= 10133 LenP2D= 32335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.75D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1658.57745808412 -1657.98460133336 0.592856750766 -1658.48509017274 -0.500488839380 -1658.56807588599 -0.082985713251 -1658.96886914959 -0.400793263605 -1658.98241312526 -0.013543975662 -1658.99517844634 -0.012765321081 -1658.99738378441 -0.002205338076 -1658.99752139435 -0.000137609938 -1658.99755011629 -0.000028721941 -1658.99755492752 -0.000004811224 -1658.99763769571 -0.000082768196 -1658.99763768140 0.000000014310 -1658.99763794488 -0.000000263481 -1658.99763848397 -0.000000539088 -1658.99763852026 -0.000000036293 -1658.99763852203 -0.000000001764 -1658.99763852223 -0.000000000201 -1658.99763852219 0.000000000042 -1658.99763852224 -0.000000000054 -1658.99763852 20 1.653943385593e+03 -7.311755471003e+03 2.296347095012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23024480e-01 -1.05989513e-01 -8.94627342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024780993 -0.029815035 0.004454926 0.040406093 0.005255451 0.003229528 0.016189759 -0.004030954 0.009003216 0.008970575 0.018223342 0.020571892 -0.010533830 -0.030974469 -0.015080075 0.006472895 -0.005040164 -0.006933114 -0.011220499 -0.014230657 -0.000133694 -0.027568534 0.010406210 0.010329296 -0.009497178 0.002295679 -0.002194839 -0.007439932 0.012525848 -0.016082903 -0.003665031 0.007451418 0.000227911 -0.005145380 -0.004979515 -0.008585986 0.003928995 -0.004351629 -0.004560453 0.003576728 0.002941591 0.005275693 -0.004968402 -0.007219392 0.000157051 -0.003053561 0.010810003 0.001274091 -0.019384956 0.013629133 -0.003999585 -0.006976734 0.003345363 0.001202285 -0.013563566 0.003521893 -0.001598109 0.008042353 0.001010330 0.001169975 0.010052537 0.003310206 -0.002696022 -0.001550459 -0.005005410 0.005047526 -0.002726582 0.005921592 -0.003634862 0.004167679 -0.007116201 -0.002192238 -0.001183355 -0.004746839 0.002930806 -0.001415084 0.005849300 -0.004896179 0.002458160 0.002952422 0.006934714 -0.000998459 -0.003419277 0.000410614 -0.006009768 0.002510067 -0.001452530 0.002744363 0.004033416 0.000929287 -0.005694478 -0.002221572 0.004194789 0.004115082 0.002919874 0.000170810 0.003215601 -0.001464548 -0.004272628 0.003473973 0.005702523 0.000798811 0.040406093 0.009791568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1659.01934598387 -1659.01937202115 -0.000026037275 -1659.01936900190 0.000003019250 -1659.01937266075 -0.000003658851 -1659.01937275383 -0.000000093087 -1659.01937276180 -0.000000007969 -1659.01937276506 -0.000000003258 -1659.01937276524 -0.000000000184 -1659.01937276524 0.000000000001 -1659.01937276521 0.000000000031 -1659.01937277 10 1.652843818090e+03 -7.247841968451e+03 2.265032646091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715740 -100.714377 -14.049716 -14.032299 -14.001761 -13.983315 -13.961465 -10.024689 -9.989229 -9.988086 -9.981794 -9.978277 -9.968182 -9.938055 -9.934795 -9.930523 -9.905884 -9.877922 -9.877663 -9.194669 -9.193284 -7.020770 -7.019416 -7.006646 -7.006035 -7.005196 -7.004678 -0.941355 -0.874391 -0.854986 -0.835851 -0.800057 -0.786652 -0.785331 -0.763694 -0.715844 -0.695363 -0.679579 -0.628610 -0.609974 -0.605423 -0.579289 -0.562718 -0.530180 -0.524466 -0.505427 -0.493933 -0.475692 -0.460385 -0.449331 -0.434087 -0.424214 -0.419242 -0.412791 -0.407173 -0.394358 -0.384331 -0.375844 -0.366414 -0.361738 -0.346651 -0.337839 -0.329025 -0.326713 -0.320936 -0.305994 -0.298482 -0.291388 -0.288764 -0.286398 -0.270260 -0.264504 -0.251286 -0.237778 -0.218670 -0.203513 -0.188595 -0.176806 -0.070816 -0.063400 -0.050047 -0.026981 0.008492 0.045217 0.053238 0.065003 0.077088 0.079342 0.091157 0.097168 0.110164 0.117090 0.119313 0.127154 0.127513 0.129764 0.140838 0.146546 0.154046 0.161514 0.173889 0.181256 0.182944 0.194894 0.198156 0.208064 0.210211 0.211687 0.217211 0.226665 0.239661 0.250631 0.259270 0.270578 0.274925 0.282627 0.285137 0.292276 0.299575 0.320008 0.326953 0.332541 0.338774 0.343741 0.345389 0.358716 0.363504 0.365096 0.368464 0.372020 0.376560 0.384301 0.387404 0.398140 0.403094 0.410759 0.421113 0.429850 0.432087 0.443266 0.450478 0.454734 0.463476 0.471387 0.485532 0.491227 0.501647 0.508328 0.516198 0.525975 0.547093 0.555609 0.567217 0.588118 0.596376 0.603539 0.617641 0.628119 0.647037 0.654715 0.664291 0.682075 0.695599 0.706780 0.716597 0.727771 0.733943 0.740946 0.769028 0.785898 0.819055 0.826972 0.848536 0.858465 0.866386 0.870290 0.887372 0.905085 0.928561 0.938920 0.943308 0.951342 0.984716 0.994432 1.005499 1.022460 1.042814 1.051926 1.069443 1.084718 1.098039 1.117046 1.120108 1.139404 1.157878 1.177737 1.186066 1.206371 1.233029 1.275769 1.292739 1.349788 1.366061 1.390648 1.420690 1.447800 1.493050 1.536044 1.560096 5.847081 5.850070 5.883563 5.889813 5.911914 5.949159 8.742141 8.898742 22.254562 22.425419 22.465617 22.504646 22.520364 22.554337 22.614264 22.624036 22.652715 22.675555 22.679688 22.759474 31.450909 31.473129 31.538447 31.573479 31.589673 217.638283 217.811909 137.016861 137.016879 22.045431 22.045681 22.046208 22.045614 22.046264 15.958258 15.958554 15.955828 15.955795 15.956991 15.959781 15.954604 15.953470 15.954158 15.958802 15.956619 15.956907 21.398241 21.398264 20.478770 20.478761 20.497740 20.498093 20.497855 20.498096 1.801075 1.894159 1.898151 2.008148 1.982931 2.058421 2.734111 2.164410 1.510526 1.897887 2.136909 1.571948 1.375722 1.845565 1.575813 1.770452 1.479769 1.463308 1.448892 1.535065 1.444288 1.432448 1.797999 1.377539 1.366287 1.696309 1.476189 1.474566 1.307121 1.229307 1.255609 1.715563 1.425319 1.513458 1.195084 1.327224 1.133987 1.316335 1.948544 1.438929 1.293404 1.994980 1.506993 2.461465 1.896178 1.765773 1.787974 1.749940 1.833169 1.851297 1.766840 1.578963 1.624790 2.637412 1.964066 2.956688 2.062969 1.463246 1.752616 1.413912 1.603390 1.521142 1.251232 1.471552 1.331630 1.292305 1.291562 1.441474 1.380489 1.256630 1.208514 1.660273 1.245041 1.526130 1.113823 1.616019 1.474888 1.321603 1.606661 1.223332 1.612133 1.560011 1.477595 1.768177 1.336046 1.589848 1.437260 1.524192 1.592356 1.571703 1.549819 1.396091 1.621189 1.562461 1.771021 2.027874 1.615874 1.470290 1.644563 1.934005 1.619153 1.764423 2.102365 1.918918 2.235640 2.056117 2.093162 2.066998 2.311189 2.289885 2.105804 1.945288 2.070934 2.469352 2.041569 2.133288 2.310516 2.243833 2.298112 2.435592 2.462357 2.147713 2.352247 2.267989 3.181167 2.265084 3.094387 2.719816 2.161338 2.525305 2.369106 2.772367 2.465261 2.679863 2.433229 2.304684 3.070751 2.365425 2.634775 2.674960 2.532055 2.500591 2.544542 2.510415 2.550508 3.028145 2.589329 2.742943 2.738163 2.946433 2.881936 3.048445 3.104800 3.007088 3.044410 3.002047 2.967391 2.954896 2.773557 2.835962 2.881252 2.901648 2.864534 3.135784 3.016280 2.957248 2.665807 2.846532 2.925081 3.356463 2.621212 2.788080 3.006445 2.793726 2.966314 3.498522 2.992182 3.473322 2.997165 3.931681 4.115408 4.100490 16.525349 16.519786 16.515590 16.576452 16.578815 16.512007 34.834783 34.910045 57.407263 57.395282 57.399345 57.410223 57.411377 57.408133 57.393082 57.400331 57.398066 57.392395 57.381143 57.383929 80.071255 80.073057 80.072321 80.069797 80.069889 561.855885 562.045491 1.652843818090D+03 PT2476S Fri May 5 13:57:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.028882 0.028680 -0.243317 -0.042687 -0.103716 -0.629165 -0.608926 -0.293519 -0.006342 -0.762821 -0.712902 0.461781 0.184275 -0.059787 -0.374949 -0.370854 -0.100528 -0.202220 -0.164325 0.271779 0.203997 0.251445 0.219522 0.232952 0.250772 0.204620 0.206537 0.299456 0.255295 0.336752 0.337320 0.261554 0.318096 0.322341 0.00000 -13.98331 -13.96146 -10.02469 -9.98923 -9.98809 -9.98179 -9.97828 -9.96818 -9.93805 -9.93479 -9.93052 -9.90588 -9.87792 -9.87766 -9.19467 -9.19328 -7.02077 -7.01942 -7.00665 -7.00604 -7.00520 -7.00468 -0.94136 -0.87439 -0.85499 -0.83585 -0.80006 -0.78665 -0.78533 -0.76369 -0.71584 -0.69536 -0.67958 -0.62861 -0.60997 -0.60542 -0.57929 -0.56272 -0.53018 -0.52447 -0.50543 -0.49393 -0.47569 -0.46039 -0.44933 -0.43409 -0.42421 -0.41924 -0.41279 -0.40717 -0.39436 -0.38433 -0.37584 -0.36641 -0.36174 -0.34665 -0.33784 -0.32903 -0.32671 -0.32094 -0.30599 -0.29848 -0.29139 -0.28876 -0.28640 -0.27026 -0.26450 -0.25129 -0.23778 -0.21867 -0.20351 -0.18860 -0.17681 -0.07082 -0.06340 -0.05005 -0.02698 0.00849 0.04522 0.05324 0.06500 0.07709 0.07934 0.09116 0.09717 0.11016 0.11709 0.11931 0.12715 0.12751 0.12976 0.14084 0.14655 0.15405 0.16151 0.17389 0.18126 0.18294 0.19489 0.19816 0.20806 0.21021 0.21169 0.21721 0.22667 0.23966 0.25063 0.25927 0.27058 0.27492 0.28263 0.28514 0.29228 0.29958 0.32001 0.32695 0.33254 0.33877 0.34374 0.34539 0.35872 0.36350 0.36510 0.36846 0.37202 0.37656 0.38430 0.38740 0.39814 0.40309 0.41076 0.42111 0.42985 0.43209 0.44327 0.45048 0.45473 0.46348 0.47139 0.48553 0.49123 0.50165 0.50833 0.51620 0.52598 0.54709 0.55561 0.56722 0.58812 0.59638 0.60354 0.61764 0.62812 0.64704 0.65472 0.66429 0.68208 0.69560 0.70678 0.71660 0.72777 0.73394 0.74095 0.76903 0.78590 0.81906 0.82697 0.84854 0.85847 0.86639 0.87029 0.88737 0.90508 0.92856 0.93892 0.94331 0.95134 0.98472 0.99443 1.00550 1.02246 1.04281 1.05193 1.06944 1.08472 1.09804 1.11705 1.12011 1.13940 1.15788 1.17774 1.18607 1.20637 1.23303 1.27577 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97483 1.00991 1.09235 0.92331 1.79544 1.78948 1.80240 0.22770 0.22831 0.22776 0.83230 0.75519 0.91434 0.80505 0.69954 0.97049 0.74384 1.22401 0.97477 1.01000 1.09213 0.92085 1.78227 1.80268 1.80241 0.22885 0.22713 0.22776 0.66340 0.92496 0.91443 0.56722 0.93242 0.96899 1.15912 0.83109 0.80898 0.74315 0.94276 1.01581 1.13514 0.10199 0.17237 0.35731 1.15964 0.83048 0.86702 0.74778 0.96281 0.95015 1.04082 0.17127 0.05026 0.27649 1.15963 0.83047 0.87021 0.74427 0.94845 1.05494 0.96429 0.10038 0.30916 0.17121 1.15905 0.83134 0.81923 0.73750 1.06503 1.04414 1.04904 0.30213 0.29495 0.32921 1.15906 0.83137 0.82063 0.72508 1.05760 1.01676 1.08066 0.34041 0.23919 0.33998 1.17451 0.81393 0.73969 0.64264 0.82154 0.83942 0.87146 0.08938 0.02953 0.17673 1.17438 0.81408 0.72959 0.53905 0.88546 0.85527 0.85787 0.07715 0.04756 0.03725 1.17424 0.81430 0.72282 0.71231 0.90291 0.91527 0.89130 0.20313 0.19155 0.18779 1.17425 0.81431 0.72451 0.69576 0.91043 0.88889 0.90546 0.21878 0.18346 0.18482 1.17438 0.81411 0.76301 0.32475 0.82446 0.94000 0.80953 -0.09219 -0.19722 0.21188 1.17441 0.81431 0.78117 0.17632 0.88288 0.82365 0.82695 0.04756 0.18347 0.09165 1.17443 0.81436 0.77999 0.24486 0.83045 0.88195 0.82016 0.10263 0.17395 0.21101 1.17431 0.81403 0.74737 0.53115 0.89118 0.94769 0.79879 -0.00726 0.22164 0.23804 1.17433 0.81406 0.75002 0.54210 0.92145 0.91883 0.79071 0.07366 0.13348 0.25314 1.17446 0.81391 0.74077 0.68806 0.88141 0.82425 0.83862 -0.02213 -0.12899 0.24472 1.17438 0.81406 0.75300 0.53208 0.91136 0.93635 0.76771 -0.01498 0.10409 0.22542 1.17441 0.81398 0.73811 0.68352 0.77425 0.92470 0.85790 -0.01581 -0.06649 0.24713 0.51762 0.24380 0.51883 0.28998 0.50857 0.25581 0.51086 0.27695 0.51301 0.26345 0.50721 0.24499 0.51082 0.28131 0.51151 0.28673 0.50852 0.18703 0.51488 0.23354 0.48870 0.16834 0.48576 0.17255 0.51063 0.23147 0.48989 0.18463 0.49037 0.18748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.016258 -0.008121 -0.267721 -0.056720 -0.153000 -0.631622 -0.610734 -0.198823 -0.017666 -0.715610 -0.700680 0.427290 0.197628 -0.033782 -0.356939 -0.371787 -0.055076 -0.203458 -0.131695 0.238581 0.191186 0.235622 0.212186 0.223541 0.247806 0.207873 0.201759 0.304442 0.251585 0.342965 0.341693 0.257898 0.325484 0.322154 0.00000 -7.49376752e-01 -5.01677249e-02 -8.69782970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9047 -0.1275 -2.2108 2.9209 -138.4363 -115.5458 -124.4322 7.3751 -4.2203 1.7524 -12.2982 10.5923 1.7059 7.3751 -4.2203 1.7524 -279.2417 2.0891 -18.9949 -67.1392 -13.9381 19.8527 -62.3228 -15.2608 -10.0334 18.8891 -7424.3168 -1854.8366 -583.0400 307.3255 -253.4221 205.5940 21.8940 -115.7063 26.6773 -1456.4912 -1300.9446 -390.6704 -84.1292 -43.5371 58.7276 0 -1659.0193728 3.847E-9 5.227E-5 -9.1434328,7.8751518,1.2682811,5.4832356,-3.1376823,1.3028755 C01 [X(C12H15Cl2N5)] -0.7493768 -0.0501677 -0.869783 @ 0.000004625 0.000006381 0.000010578 0.000037849 -0.000015390 -0.000003157 0.000001565 0.000010626 0.000012369 -0.000030460 0.000170110 0.000145713 -0.000019381 0.000026706 0.000023227 0.000078942 -0.000072104 0.000079299 -0.000072001 -0.000017090 0.000000209 0.000034511 0.000018204 0.000016613 -0.000020366 -0.000003283 -0.000038256 -0.000048142 0.000069025 -0.000089856 -0.000041532 0.000065054 0.000012605 0.000094827 -0.000012916 0.000047431 -0.000039544 -0.000004044 -0.000113409 0.000051580 -0.000128372 -0.000157694 0.000060799 0.000070354 0.000003815 -0.000015122 0.000008573 0.000003212 -0.000111319 -0.000109652 -0.000026600 -0.000013678 -0.000128804 -0.000012012 -0.000092638 0.000153612 0.000011687 -0.000009211 0.000004159 0.000001662 0.000031552 -0.000017496 0.000004812 0.000029849 0.000003247 0.000005547 0.000028341 -0.000054289 0.000045044 0.000017958 -0.000016056 0.000048192 0.000006045 -0.000001825 -0.000000877 0.000038298 -0.000024124 0.000010946 0.000001897 -0.000020617 -0.000006541 0.000016587 -0.000000686 -0.000004391 0.000005316 -0.000008942 -0.000022917 -0.000053973 0.000035184 -0.000013685 -0.000036093 -0.000010889 -0.000004928 0.000026517 -0.000003007 -0.000002367 0.000007932 -0.000006226 0.000012500 0.000028469 0.000014581 0.000001230 285.06789999999984 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035512 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.06789999999984 0 1 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25174.inp" -scrdir="/scratch/" chk=000035512-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000065 0.027915 0.008490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.729189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.9461405072 236 540 236 78 78 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 0 285.06789999999984 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300517 0.000000 5.243572 6.085936 0.000000 7.290561 8.100342 2.486970 0.000000 6.610113 8.213186 2.408111 2.452230 0.000000 5.126609 6.869985 2.394580 4.184861 2.328335 0.000000 8.295583 9.808917 4.077760 2.348660 2.332892 4.645059 0.000000 6.525096 6.951626 1.534743 1.460875 2.837544 3.728847 3.663616 0.000000 7.579435 7.617710 2.569227 2.515336 3.683495 4.371559 4.520476 1.567147 0.000000 8.266326 8.655173 3.173447 3.059830 3.397205 4.149358 4.353163 2.599924 1.544473 0.000000 8.764196 8.491224 3.901128 3.029769 4.846066 5.864017 5.034470 2.534725 1.547039 2.551729 0.000000 4.109969 4.664137 1.422553 3.684546 3.678628 2.935536 5.356405 2.561200 3.471336 4.308851 4.695360 0.000000 5.551274 6.998913 1.406372 2.805565 1.330658 1.380797 3.523817 2.483519 3.345361 3.322596 4.732971 2.502061 0.000000 7.280664 8.585851 2.717722 1.324139 1.418407 3.601897 1.382015 2.373383 3.335976 3.338435 4.110590 4.039836 2.326898 0.000000 2.767315 4.130979 2.481684 4.661835 4.170111 2.990926 5.932096 3.799653 4.847045 5.536138 6.086643 1.426189 3.010099 4.751106 0.000000 4.624992 4.105288 2.471822 4.347925 4.877257 4.203245 6.361648 3.001434 3.514035 4.639638 4.477770 1.424250 3.754670 5.022460 2.445781 0.000000 1.814249 2.821688 3.762754 5.906559 5.575084 4.241321 7.280590 4.948380 5.899346 6.712934 7.042801 2.457219 4.401328 6.109908 1.405103 2.811214 0.000000 4.115685 2.783774 3.760855 5.661641 6.122262 5.172661 7.630708 4.370212 4.876538 6.008486 5.721164 2.461656 4.943196 6.321668 2.817428 1.408304 2.429426 0.000000 2.814266 1.809767 4.276529 6.343753 6.427092 5.198330 8.046720 5.194876 5.927802 6.928819 6.903730 2.854718 5.216152 6.798905 2.451439 2.448363 1.411296 1.409012 0.000000 6.345716 6.418618 2.108494 2.083674 3.773481 4.489732 4.374225 1.107911 2.176760 3.527790 2.683481 2.561605 3.318534 3.193698 3.781625 2.623496 4.713218 3.849076 4.756594 0.000000 7.211668 6.916797 2.702156 3.435096 4.324302 4.443795 5.491036 2.167810 1.110885 2.160761 2.170911 3.189650 3.663630 4.218661 4.592828 2.903939 5.467248 4.169406 5.311037 2.490091 0.000000 8.796229 9.428704 3.602169 2.762948 3.143928 4.462797 3.586747 2.870149 2.195051 1.104447 2.828256 4.908048 3.504708 2.845965 6.054531 5.401562 7.323208 6.803007 7.660390 3.850289 3.090603 0.000000 9.100166 9.240049 4.152209 4.065444 4.459947 5.032365 5.326142 3.550338 2.184362 1.105658 2.772131 5.146684 4.352067 4.403581 6.411958 5.269696 7.502519 6.569881 7.585984 4.346761 2.504372 1.786975 0.000000 7.684846 8.316969 2.882156 3.441294 2.996600 3.270695 4.486880 2.883088 2.211409 1.104642 3.525459 3.974506 2.733278 3.405462 5.042480 4.504740 6.239642 5.827595 6.587949 3.885574 2.511647 1.789549 1.784917 0.000000 9.246084 9.237059 4.250769 2.689618 4.701374 6.126621 4.394146 2.772729 2.185797 2.838149 1.103693 5.230429 4.885189 3.724831 6.545621 5.225790 7.602048 6.507648 7.601463 3.016274 3.089450 2.668517 3.175312 3.859961 0.000000 9.571332 9.115111 4.739348 4.037622 5.632390 6.518269 5.878457 3.510095 2.196891 2.772458 1.105512 5.490411 5.503208 5.002821 6.907072 5.153334 7.818203 6.337101 7.588462 3.710636 2.536723 3.138642 2.533141 3.787797 1.796053 0.000000 8.574075 8.007150 4.139541 3.405584 5.438893 6.340122 5.593562 2.782157 2.208677 3.522336 1.106991 4.659424 5.197551 4.645765 6.029485 4.200077 6.827534 5.292062 6.529987 2.464004 2.511596 3.859979 3.777028 4.387291 1.784919 1.789945 0.000000 2.861245 4.979618 2.731226 4.696535 3.749121 2.564367 5.531245 4.123604 5.282589 5.762401 6.572650 2.192910 2.749716 4.494640 1.092376 3.444011 2.158268 3.908641 3.430929 4.286648 5.204296 6.129732 6.714904 5.179317 6.890593 7.430755 6.631066 0.000000 5.717063 4.941392 2.716606 4.149542 5.047827 4.684937 6.344517 2.724961 2.830731 4.098467 3.602559 2.190823 4.061267 5.008623 3.444703 1.092220 3.903094 2.158445 3.427148 2.309696 2.100912 4.915545 4.590648 4.177162 4.465989 4.184025 3.281517 4.363258 0.000000 4.653024 6.189714 2.625769 4.805164 3.257406 1.016799 5.567087 4.065885 4.567982 4.464420 6.098419 2.720323 2.106251 4.427912 2.681480 3.824019 3.730476 4.628450 4.597900 4.698568 4.386872 4.987150 5.230678 3.547064 6.525268 6.684254 6.495428 2.496792 4.386296 0.000000 5.705050 7.730288 3.300561 4.723883 2.484066 1.017521 4.695276 4.508345 5.112282 4.652390 6.574500 3.931607 2.050790 3.890402 3.852309 5.219591 5.059563 6.167828 6.110429 5.343697 5.285899 4.804478 5.505428 3.723819 6.731024 7.198411 7.139525 3.228713 5.685622 1.765290 0.000000 4.978929 2.894870 4.642212 6.354861 7.042772 6.162343 8.455818 5.022518 5.312475 6.523818 5.949415 3.451807 5.891803 7.144106 3.911277 2.173226 3.419350 1.093860 2.165106 4.396097 4.502059 7.373188 6.950504 6.450531 6.819182 6.447999 5.394103 5.002349 2.482576 5.589824 7.166282 0.000000 8.481395 10.277338 4.596995 3.254668 2.459915 4.651682 1.015281 4.446620 5.275782 4.907400 5.920330 5.855564 3.759804 2.073515 6.264806 6.985348 7.629237 8.226840 8.523350 5.221425 6.197771 4.128212 5.861979 4.864163 5.314138 6.713368 6.534203 5.709122 7.058460 5.640276 4.483054 9.113094 0.000000 8.956713 10.303116 4.706084 2.563369 3.273170 5.574474 1.015764 4.011070 4.817206 4.791026 5.022392 5.943018 4.372918 2.078109 6.593750 6.814929 7.893451 8.074263 8.567597 4.562455 5.851552 3.956120 5.691604 5.123107 4.219219 5.869058 5.507696 6.271767 6.705718 6.459228 5.687176 8.829373 1.773461 0.000000 C12H15Cl2N5 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 0 285.06789999999984 AuxInfo=1/0/N:10,11,16,18,15,9,12,19,17,8,14,13,2,1,7,6,4,5,3/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.2,18.2/rA:34ClClNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s8;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s6;s6;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5717629 0.1636358 0.1395672 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= 11628 NPrTT= 57733 LenC2= 10133 LenP2D= 32335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.75D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1658.62825774021 -1658.07004984440 0.558207895804 -1658.50949425696 -0.439444412563 -1658.67696662498 -0.167472368018 -1658.99676408201 -0.319797457029 -1659.00979694166 -0.013032859650 -1659.01737552428 -0.007578582622 -1659.01921405714 -0.001838532858 -1659.01929806636 -0.000084009221 -1659.01930652485 -0.000008458484 -1659.01930923735 -0.000002712500 -1659.01933970237 -0.000030465019 -1659.01933993279 -0.000000230423 -1659.01933975634 0.000000176452 -1659.01934037219 -0.000000615853 -1659.01934040092 -0.000000028735 -1659.01934040223 -0.000000001308 -1659.01934040239 -0.000000000157 -1659.01934040240 -0.000000000008 -1659.01934040245 -0.000000000050 -1659.01934040 20 1.652843875416e+03 -7.247841905368e+03 2.265032549043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728634. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.92D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.06D+02 1.95D+00. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.82D-01 1.51D-01. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.37D-03 4.04D-03. 73 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.69D-07 5.04D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.52D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.60D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.779 -15.465 190.701 -11.099 -5.115 115.653 488.369 -43.627 374.037 -30.374 -20.556 199.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2102.900S Fri May 5 14:01:43 2017 -100.71575 -100.71438 -14.04973 -14.03230 -14.00176 -13.98331 -13.96145 -10.02469 -9.98922 -9.98809 -9.98179 -9.97828 -9.96817 -9.93806 -9.93480 -9.93053 -9.90588 -9.87793 -9.87766 -9.19467 -9.19329 -7.02078 -7.01942 -7.00665 -7.00604 -7.00520 -7.00468 -0.94136 -0.87439 -0.85499 -0.83585 -0.80005 -0.78665 -0.78533 -0.76370 -0.71584 -0.69536 -0.67958 -0.62861 -0.60997 -0.60542 -0.57929 -0.56272 -0.53018 -0.52447 -0.50543 -0.49393 -0.47569 -0.46039 -0.44933 -0.43408 -0.42421 -0.41924 -0.41279 -0.40717 -0.39436 -0.38433 -0.37585 -0.36642 -0.36174 -0.34665 -0.33784 -0.32903 -0.32671 -0.32094 -0.30599 -0.29848 -0.29139 -0.28876 -0.28640 -0.27026 -0.26450 -0.25128 -0.23778 -0.21867 -0.20351 -0.18859 -0.17680 -0.07082 -0.06340 -0.05005 -0.02698 0.00849 0.04522 0.05324 0.06500 0.07709 0.07934 0.09116 0.09717 0.11017 0.11709 0.11931 0.12715 0.12751 0.12978 0.14083 0.14654 0.15405 0.16153 0.17389 0.18128 0.18294 0.19490 0.19815 0.20806 0.21021 0.21168 0.21721 0.22667 0.23965 0.25063 0.25929 0.27058 0.27491 0.28262 0.28513 0.29229 0.29957 0.32001 0.32695 0.33254 0.33878 0.34373 0.34539 0.35870 0.36350 0.36510 0.36848 0.37203 0.37657 0.38430 0.38740 0.39815 0.40310 0.41076 0.42111 0.42986 0.43210 0.44328 0.45048 0.45473 0.46348 0.47139 0.48553 0.49123 0.50165 0.50834 0.51619 0.52598 0.54711 0.55561 0.56722 0.58812 0.59638 0.60356 0.61765 0.62811 0.64704 0.65471 0.66429 0.68208 0.69561 0.70677 0.71659 0.72778 0.73394 0.74095 0.76905 0.78590 0.81906 0.82696 0.84853 0.85847 0.86638 0.87030 0.88738 0.90507 0.92856 0.93892 0.94330 0.95134 0.98471 0.99442 1.00550 1.02247 1.04280 1.05192 1.06946 1.08472 1.09803 1.11705 1.12012 1.13940 1.15787 1.17773 1.18607 1.20637 1.23304 1.27577 1.29274 1.34978 1.36607 1.39065 1.42069 1.44781 1.49304 1.53604 1.56012 5.84709 5.85006 5.88356 5.88981 5.91191 5.94916 8.74214 8.89873 22.25456 22.42542 22.46562 22.50465 22.52036 22.55433 22.61426 22.62404 22.65271 22.67555 22.67969 22.75947 31.45091 31.47313 31.53844 31.57348 31.58968 217.63828 217.81190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.016269 -0.008141 -0.267895 -0.056883 -0.153038 -0.631627 -0.610731 -0.198506 -0.017569 -0.715669 -0.700631 0.427303 0.197691 -0.033764 -0.356940 -0.371882 -0.055067 -0.203465 -0.131645 0.238558 0.191171 0.235620 0.212193 0.223539 0.247783 0.207858 0.201739 0.304458 0.251620 0.342965 0.341694 0.257899 0.325482 0.322149 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 Cl Cl N N N N N C C C C C C C C C C C C -0.016269 -0.008141 -0.267895 -0.056883 -0.153038 0.053031 0.036900 0.040052 0.173602 -0.044318 -0.043250 0.427303 0.197691 -0.033764 -0.052482 -0.120262 -0.055067 0.054434 -0.131645 0.00000 7.69054644e-01 -8.96743647e-02 8.49230301e-01 2.84779128e+02 -1.54649793e+01 1.90701273e+02 -1.10985167e+01 -5.11470792e+00 1.15653175e+02 -10.2490 -2.5077 -0.0009 -0.0005 0.0017 6.1690 31.3805 42.1971 54.4503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8343 42.1759 54.4415 76.9532 104.3497 116.9575 139.9800 164.6945 176.6532 193.2283 202.1385 208.9510 242.0333 246.9622 259.6827 288.2064 322.4489 328.4319 352.2323 383.1668 392.8052 403.5127 422.6712 438.4745 454.2317 487.1460 494.4349 514.5015 526.1448 533.7100 575.3360 601.2006 625.0825 662.8460 674.6079 692.5856 713.9247 764.6023 788.2793 805.0095 813.1652 861.6605 883.4645 913.3635 928.2268 940.5241 958.8089 960.7074 973.2439 996.6334 1035.6881 1082.9891 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