Gaussian 09 GINC-KIMIK2068 CBGUSER 000184964 EM64L-G09RevD.01 11-Oct-2017 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 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4574.inp" -scrdir="/scratch/" chk=000184964.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 000184964 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 35 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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 R36 R37 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.723 1.4383 1.3915 1.2006 1.3745 1.4673 1.4205 1.357 1.3441 1.412 1.5447 1.5332 1.5336 1.5327 1.5738 1.1209 1.0953 1.0985 1.0974 1.0987 1.0963 1.0972 1.097 1.0981 1.0969 1.397 1.4092 1.0853 1.3993 1.0903 1.3912 1.089 1.082 1.3958 1.0916 1.4021 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 119.8594 120.671 109.3447 129.9091 104.7654 105.2875 108.1855 108.8532 107.7552 110.0968 110.4359 111.4153 124.8919 120.1033 115.0045 109.2432 101.6985 111.2606 111.3209 110.245 112.7692 111.452 111.6271 111.82 107.5558 107.6437 106.4767 110.5841 112.8073 112.065 106.5189 106.5623 107.9543 110.938 111.6794 112.7914 106.999 107.2109 106.9108 125.7305 111.6303 122.6387 108.3531 123.1653 128.4628 118.2801 122.0771 119.6207 118.5114 119.8223 121.6644 112.2463 125.294 122.4596 119.3789 120.0773 120.5431 119.107 120.5237 120.3693 119.0978 118.8211 122.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 18 -83.2112 159.0425 38.7338 5.2548 -174.5059 -177.6809 -0.5337 112.3449 -136.1376 -10.21 -64.1453 47.3723 173.2998 0.5336 179.0773 177.3345 -4.1218 0.3621 -179.4931 -0.2921 -178.7352 -0.042 179.8179 4.3158 -175.5117 123.9426 -55.8849 -115.0961 65.0764 -176.8402 -56.5474 62.6217 64.3189 -175.3883 -56.2193 -59.1335 61.1593 -179.6717 -174.181 66.6485 -55.4437 -55.7496 -174.9201 62.9876 67.1298 -52.0407 -174.133 -178.3821 62.3459 -58.0898 63.6469 -55.6251 -176.0608 -59.038 -178.31 61.2543 85.5749 -30.6639 -155.1825 -94.5886 149.1725 24.6539 -179.3407 2.374 0.3951 -177.8902 179.4452 -1.0436 -0.324 179.1871 -0.0009 -179.7193 178.3277 -1.3907 -0.1402 179.812 -179.6419 0.3103 179.7224 -0.4645 -0.5605 179.2526 -179.6504 0.536 0.3973 -179.4163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10793 LenP2D= 34549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00269 0.00296 0.00335 0.00632 0.00712 0.01148 0.01436 0.01742 0.01862 0.01941 0.02009 0.02036 0.02086 0.02099 0.02108 0.02114 0.02123 0.02131 0.02154 0.02722 0.03369 0.04489 0.04904 0.05282 0.05334 0.05483 0.05579 0.05692 0.05711 0.05720 0.06094 0.06241 0.06777 0.08546 0.14601 0.14879 0.15093 0.15534 0.15952 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16046 0.16081 0.16095 0.16129 0.16379 0.18918 0.19569 0.20849 0.22026 0.23270 0.23443 0.24253 0.24741 0.24998 0.25049 0.25230 0.25964 0.26712 0.28601 0.28740 0.29034 0.30157 0.31417 0.31748 0.33813 0.33842 0.33915 0.33955 0.34001 0.34045 0.34138 0.34206 0.34509 0.34567 0.34641 0.34721 0.34962 0.35142 0.35495 0.35838 0.37489 0.38938 0.40781 0.41604 0.42170 0.43766 0.45484 0.45934 0.46207 0.47313 0.47727 0.51101 0.51429 0.58121 0.92789 RFO step: Lambda=-5.49554810D-07. 1 2 3 0.00223441 0.00000193 0.00000000 0.00000150 0.00000009 0.00000009 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 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D83 D84 D85 D86 3.44599 2.76901 2.68904 2.36969 2.66771 2.75703 2.61517 2.56682 2.55677 2.63624 2.90684 2.92316 2.95780 2.93942 2.95155 2.08443 2.08808 2.08677 2.08431 2.08833 2.08940 2.08717 2.08875 2.08579 2.08796 2.67294 2.67194 2.04930 2.67306 2.06854 2.66288 2.06696 2.05363 2.65755 2.06678 2.66521 2.06647 2.06808 2.07309 1.91716 2.29276 1.77569 1.80622 1.91053 1.86185 1.94043 1.91420 1.92155 1.91435 2.15745 2.07861 2.04705 1.96581 1.79308 1.93945 1.96685 1.84777 1.95401 1.91532 1.93850 1.94126 1.89284 1.89856 1.87603 1.89705 1.96628 1.93985 1.87859 1.88879 1.89085 1.89874 1.94200 1.97043 1.89150 1.87452 1.88402 2.17306 1.99669 2.11339 1.91723 2.15257 2.21331 2.07679 2.12629 2.07942 2.09031 2.08146 2.11142 2.00843 2.12280 2.15195 2.08679 2.09415 2.10218 2.07625 2.10273 2.10420 2.08191 2.07852 2.12274 -1.43578 2.72654 0.63415 0.21065 -2.94169 -3.13288 -0.00894 2.01304 -2.25127 -0.10979 -1.10643 0.91245 3.05393 0.00511 3.13356 3.12609 -0.02865 0.01018 -3.13520 0.00108 -3.12680 -0.00745 3.13800 -0.21764 2.93794 1.85228 -1.27533 -2.34441 0.81117 3.07142 -1.11900 0.96975 1.03430 3.12706 -1.06737 -1.07370 1.01906 3.10781 3.13089 1.05049 -1.07540 -1.08478 3.11800 0.99212 1.02758 -1.05282 3.10448 3.13957 1.05696 -1.06459 1.01923 -1.06338 3.09826 -1.08869 3.11189 0.99034 1.43993 -0.68023 -2.76099 -1.71499 2.44803 0.36727 -3.13851 0.04328 0.01450 -3.08689 -3.14123 0.00078 -0.00998 3.13203 -0.00666 -3.13560 3.09583 -0.03312 -0.00240 -3.14051 3.13877 0.00066 3.14098 -0.00568 -0.01332 3.12320 -3.13640 0.01025 0.00171 -3.13482 0.00002 -0.00002 -0.00008 0.00011 0.00008 -0.00005 0.00007 0.00000 -0.00001 0.00006 -0.00012 0.00002 -0.00003 0.00002 -0.00008 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00007 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00009 -0.00003 -0.00014 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00007 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00010 0.00000 0.00008 -0.00003 -0.00008 0.00004 -0.00014 -0.00003 0.00014 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00004 -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 -0.00001 -0.00007 -0.00005 -0.00012 0.00016 0.00013 -0.00012 0.00008 0.00006 -0.00007 -0.00030 -0.00012 -0.00004 0.00005 0.00005 0.00002 -0.00005 0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00004 -0.00002 0.00007 0.00000 0.00005 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00003 -0.00007 -0.00008 0.00009 -0.00001 -0.00018 -0.00004 0.00009 0.00002 -0.00010 0.00011 -0.00004 -0.00006 0.00008 -0.00014 0.00007 -0.00022 0.00009 0.00014 -0.00008 -0.00015 0.00023 0.00006 0.00006 0.00011 0.00003 -0.00009 -0.00018 0.00008 0.00000 -0.00014 0.00011 0.00002 -0.00005 0.00008 -0.00010 0.00002 0.00004 -0.00004 -0.00001 -0.00003 -0.00010 0.00013 0.00000 0.00014 -0.00015 -0.00004 0.00002 0.00003 -0.00006 -0.00004 0.00010 0.00013 -0.00006 -0.00007 -0.00011 0.00009 0.00002 -0.00011 0.00004 0.00007 -0.00014 -0.00006 0.00020 0.00023 0.00038 -0.00001 0.00047 0.00038 -0.00036 -0.00023 0.00129 0.00121 0.00135 0.00113 0.00104 0.00118 0.00114 -0.00010 0.00129 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0.00002 0.00009 -0.00007 -0.00008 0.00015 -0.00017 -0.00058 -0.00047 -0.00127 -0.00110 0.00042 -0.00018 -0.00206 -0.00172 -0.00147 -0.00131 -0.00098 -0.00072 0.00164 -0.00004 0.00094 -0.00074 -0.00135 0.00072 -0.00229 -0.00053 0.00233 0.00022 0.00113 0.00027 0.00130 0.00045 0.00124 0.00039 0.00140 0.00140 0.00139 0.00112 0.00111 0.00111 0.00123 0.00122 0.00122 0.00095 0.00098 0.00092 0.00120 0.00124 0.00118 0.00108 0.00112 0.00106 0.00014 0.00018 0.00014 0.00013 0.00018 0.00014 0.00020 0.00025 0.00020 0.00062 0.00043 0.00015 0.00143 0.00125 0.00096 0.00012 -0.00004 -0.00006 -0.00022 -0.00003 -0.00012 0.00014 0.00004 -0.00002 -0.00011 0.00014 0.00004 -0.00014 -0.00008 -0.00004 0.00002 -0.00009 0.00001 0.00001 0.00011 0.00017 0.00006 0.00011 0.00001 3.44622 2.76900 2.68896 2.36990 2.66784 2.75693 2.61527 2.56681 2.55675 2.63632 2.90661 2.92326 2.95775 2.93955 2.95132 2.08444 2.08802 2.08670 2.08422 2.08829 2.08934 2.08710 2.08871 2.08572 2.08792 2.67286 2.67188 2.04932 2.67304 2.06855 2.66295 2.06693 2.05362 2.65751 2.06674 2.66509 2.06643 2.06755 2.07313 1.91718 2.29269 1.77563 1.80624 1.91066 1.86201 1.94026 1.91421 1.92148 1.91429 2.15735 2.07855 2.04721 1.96577 1.79322 1.93897 1.96713 1.84782 1.95405 1.91534 1.93843 1.94117 1.89286 1.89860 1.87611 1.89699 1.96623 1.93995 1.87862 1.88876 1.89087 1.89877 1.94186 1.97051 1.89152 1.87447 1.88408 2.17288 1.99677 2.11348 1.91720 2.15246 2.21342 2.07674 2.12618 2.07958 2.09028 2.08157 2.11133 2.00849 2.12271 2.15198 2.08673 2.09414 2.10225 2.07614 2.10275 2.10429 2.08184 2.07844 2.12289 -1.43596 2.72596 0.63368 0.20938 -2.94279 -3.13246 -0.00912 2.01098 -2.25299 -0.11126 -1.10773 0.91147 3.05321 0.00675 3.13352 3.12703 -0.02939 0.00883 -3.13448 -0.00121 -3.12733 -0.00512 3.13822 -0.21651 2.93821 1.85358 -1.27488 -2.34316 0.81156 3.07282 -1.11761 0.97114 1.03542 3.12818 -1.06626 -1.07248 1.02028 3.10903 3.13184 1.05147 -1.07448 -1.08357 3.11924 0.99330 1.02866 -1.05170 3.10554 3.13970 1.05714 -1.06445 1.01936 -1.06320 3.09839 -1.08849 3.11214 0.99055 1.44054 -0.67980 -2.76084 -1.71356 2.44928 0.36823 -3.13839 0.04324 0.01445 -3.08711 -3.14126 0.00065 -0.00984 3.13207 -0.00668 -3.13571 3.09596 -0.03307 -0.00253 -3.14059 3.13873 0.00068 3.14089 -0.00567 -0.01332 3.12331 -3.13623 0.01032 0.00182 -3.13482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000035 0.007296 0.002235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.057607e-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 R36 R37 1 2 2 3 4 4 4 5 6 6 7 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 9 13 8 5 9 14 17 14 17 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 15 16 31 18 32 19 33 34 20 35 20 36 1.8235 1.4653 1.423 1.254 1.4117 1.459 1.3839 1.3583 1.353 1.395 1.5382 1.5469 1.5652 1.5555 1.5619 1.103 1.105 1.1043 1.103 1.1051 1.1057 1.1045 1.1053 1.1038 1.1049 1.4145 1.4139 1.0844 1.4145 1.0946 1.4091 1.0938 1.0867 1.4063 1.0937 1.4104 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 5 5 9 4 14 8 8 8 10 10 11 3 3 7 2 2 2 4 4 8 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 2 2 15 4 4 6 13 13 18 13 13 19 5 5 6 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 9 14 14 17 17 10 11 12 11 12 12 7 9 9 4 8 21 8 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 6 31 31 18 32 32 19 33 33 6 34 34 20 35 35 20 36 36 18 19 19 118.4925 118.7795 109.8451 131.3656 101.7393 103.489 109.4651 106.6761 111.1782 109.6754 110.0969 109.684 123.6126 119.0955 117.2872 112.6328 102.7361 111.1221 112.6921 105.8694 111.9568 109.7398 111.0681 111.226 108.4517 108.7794 107.4888 108.6931 112.6597 111.1454 107.6353 108.2197 108.3377 108.79 111.2682 112.8975 108.3752 107.402 107.9462 124.5071 114.4019 121.0881 109.849 123.3329 126.8132 118.9916 121.8272 119.1419 119.7657 119.2589 120.9755 115.0744 121.6277 123.2975 119.5642 119.9857 120.4461 118.9604 120.4774 120.5619 119.2848 119.0905 121.6241 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D83 D84 D85 13 13 13 9 9 9 14 5 5 5 14 14 14 5 5 9 9 4 4 17 17 14 14 10 10 11 11 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 2 2 16 16 2 2 15 15 13 13 32 32 13 13 33 33 15 15 35 35 16 16 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 13 13 5 5 9 9 9 9 9 9 14 14 14 14 17 17 14 14 17 17 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 21 15 16 17 17 2 8 21 2 8 21 6 31 6 31 6 34 4 31 5 34 3 9 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 4 21 2 4 21 18 32 18 32 19 33 19 33 20 35 20 35 20 36 20 36 1 19 1 19 1 18 1 -82.2643 156.219 36.3339 12.0693 -168.5462 -179.5008 -0.5123 115.3387 -128.9883 -6.2904 -63.3936 52.2795 174.9773 0.2929 179.54 179.1115 -1.6413 0.5832 -179.6339 0.062 -179.1524 -0.4271 179.7941 -12.4698 168.3314 106.1277 -73.0711 -134.3245 46.4766 175.9793 -64.1142 55.5626 59.2611 179.1676 -61.1556 -61.5187 58.3878 178.0646 179.3868 60.1885 -61.6159 -62.1532 178.6484 56.8441 58.8761 -60.3223 177.8734 179.8838 60.5594 -60.9964 58.3974 -60.927 177.5171 -62.3772 178.2984 56.7426 82.5017 -38.9745 -158.1931 -98.2618 140.262 21.0433 -179.8237 2.4797 0.8309 -176.8657 -179.9795 0.0445 -0.5718 179.4522 -0.3816 -179.6567 177.3777 -1.8974 -0.1373 -179.938 179.8382 0.0376 179.965 -0.3255 -0.7634 178.9462 -179.7025 0.5873 0.098 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.852049 0.000000 8.836164 2.987602 0.000000 7.180475 2.369145 2.801049 0.000000 7.137252 3.383060 4.075824 1.374499 0.000000 8.355361 4.263301 4.102609 2.242009 2.299124 0.000000 8.509387 3.255871 2.439121 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5.586058 1.414523 2.830322 5.405149 0.000000 2.795583 3.693677 6.654497 5.569514 6.015336 7.043334 6.529923 5.975962 4.913335 7.621060 7.432456 5.630812 2.441957 6.263227 2.843916 1.409136 6.859248 2.459035 0.000000 1.823542 4.213058 7.215297 5.615489 5.721902 6.990213 6.971231 6.427133 5.139816 8.239601 7.611556 6.105212 2.794004 6.423716 2.437538 2.428874 6.560671 1.406313 1.410370 0.000000 6.666767 2.128059 3.317577 2.055561 2.449811 4.247931 2.735834 2.223633 1.103031 4.242783 2.898121 2.844251 2.647501 3.399449 2.685268 3.959341 3.747225 4.013355 4.957445 4.957206 0.000000 10.498860 5.316131 3.879036 5.905786 6.793316 7.720234 2.183654 3.480265 4.805701 1.104966 2.770374 2.791296 6.407395 6.581681 7.168550 7.018064 7.767516 8.364415 8.236641 8.822877 4.892133 0.000000 9.843315 4.361454 2.878814 5.301578 6.458705 7.025052 2.200070 2.809683 4.210324 1.104269 3.517952 2.785617 5.573267 5.753274 6.596459 6.008491 7.325289 7.813840 7.324930 8.112784 4.657401 1.792413 0.000000 10.724907 4.955656 2.616740 5.043044 6.047196 6.507565 2.201081 2.742195 4.277562 1.102968 2.807812 3.513785 6.267086 5.409117 7.053465 7.018609 6.779735 8.387667 8.357495 8.946022 4.669517 1.795041 1.779887 0.000000 9.791188 5.166873 4.324942 5.112628 5.497405 6.975380 2.186279 3.453300 4.185597 2.783432 1.105096 2.761461 6.001816 6.115042 6.260042 6.968524 6.590130 7.412071 8.019953 8.195594 3.758980 2.551549 3.791883 3.171556 0.000000 8.608601 4.109491 3.798553 3.618040 3.781992 5.491648 2.237358 2.763128 2.896360 3.527621 1.105661 2.834078 4.823726 4.765954 4.837654 6.006534 4.932987 6.034083 7.006044 6.996752 2.274852 3.801544 4.398069 3.825699 1.784396 0.000000 10.107474 4.866660 3.281325 4.133834 4.576967 5.642015 2.217426 2.751998 3.622686 2.777398 1.104485 3.522698 5.925435 4.878676 6.193347 7.048890 5.421457 7.505182 8.224149 8.402624 3.508360 3.092141 3.806842 2.587374 1.790076 1.791867 0.000000 8.388474 4.313621 4.506563 5.452599 6.124458 7.626641 2.179176 3.498756 4.073014 2.753265 2.790011 1.105320 4.924547 6.511419 5.514987 5.448288 7.361156 6.475335 6.421951 6.862334 3.750191 2.542617 3.092258 3.779415 2.541740 3.187419 3.790958 0.000000 7.488738 3.017502 3.687431 4.744644 5.692799 6.878560 2.209818 2.823637 3.304456 2.811246 3.525025 1.103752 3.717701 5.636196 4.677327 4.020743 6.838401 5.674806 5.150830 5.858180 3.380788 3.175099 2.600771 3.818661 3.787453 3.847438 4.389767 1.791419 0.000000 6.864948 2.932462 4.061005 4.118502 4.673481 6.356598 2.231075 2.852146 2.733719 3.526393 2.806374 1.104899 3.317305 5.318934 3.751148 4.059525 5.968741 4.747592 4.998349 5.271518 2.225917 3.801249 3.824059 4.394501 3.099376 2.639306 3.841584 1.781302 1.786228 0.000000 8.526177 3.277583 2.557743 2.177271 3.322209 2.182877 4.679484 3.150289 2.950156 5.332397 5.286105 5.546216 4.311373 1.084444 4.873327 5.217503 3.220216 6.144373 6.417160 6.798127 3.947231 6.405802 5.345003 5.115430 6.368713 5.247633 5.121919 6.583795 5.533921 5.565374 0.000000 4.964292 2.808709 5.059004 2.737214 2.427301 4.272245 4.922820 4.200092 2.663496 6.401823 5.074931 4.696449 2.198164 3.861972 1.094626 3.462415 3.501472 2.169589 3.937715 3.424043 2.237651 7.066943 6.661348 6.839005 5.860067 4.263236 5.638121 5.574993 4.978970 3.812994 4.613885 0.000000 4.979137 2.559311 5.066351 4.874047 5.789526 6.463928 5.223261 4.607161 4.008890 6.019663 6.447257 4.507911 2.169638 5.384127 3.444699 1.093787 6.616221 3.923905 2.183702 3.430115 4.430337 6.729481 5.525528 6.715725 7.079299 6.323834 7.147884 5.393348 3.760765 4.277846 5.215933 4.357222 0.000000 8.427059 5.407309 5.756246 3.198821 2.138719 2.188992 6.665907 5.560826 4.529305 7.868426 6.321016 7.338648 5.618428 3.204598 4.984651 6.901021 1.086732 5.866509 7.558609 7.093718 4.584226 8.679564 8.343671 7.716385 7.303830 5.608850 6.150794 8.219729 7.805673 6.802357 4.236752 4.065749 7.533280 0.000000 2.925141 4.679423 7.388883 5.159650 4.725741 6.340485 7.057812 6.506848 5.017477 8.521414 7.259572 6.422137 3.431771 6.105040 2.177939 3.923936 5.532442 1.093691 3.447573 2.175464 4.544567 9.080007 8.667730 9.108088 7.867194 6.402000 7.959878 7.149591 6.542508 5.412375 6.792438 2.494401 5.017535 5.799393 0.000000 2.926514 4.562360 7.424074 6.564494 7.078390 7.986921 7.311088 6.809958 5.870310 8.281492 8.314553 6.331393 3.437178 7.176278 3.937415 2.178208 7.885388 3.447633 1.093530 2.180219 5.966572 8.866127 7.873190 9.055964 8.853607 7.958143 9.126629 7.057250 5.719547 5.792078 7.227832 5.031075 2.526718 8.593302 4.347242 0.000000 0.4420428 0.1744204 0.1410324 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10746 LenP2D= 34323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 232 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1316.21693781973 -1316.19105479850 0.025883021231 -1316.48528437716 -0.294229578658 -1316.48401279717 0.001271579990 -1316.58996774316 -0.105954945993 -1316.59376710735 -0.003799364187 -1316.59459619490 -0.000829087557 -1316.59464893425 -0.000052739350 -1316.59465947080 -0.000010536544 -1316.59456157287 0.000097897926 -1316.59456407511 -0.000002502239 -1316.59456305708 0.000001018029 -1316.59456429337 -0.000001236292 -1316.59456433275 -0.000000039372 -1316.59456433409 -0.000000001349 -1316.59456433432 -0.000000000222 -1316.59456433436 -0.000000000048 -1316.59456433435 0.000000000013 -1316.59456433 18 1.312091508698e+03 -6.410638004668e+03 2.121114723749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20569144e-02 -1.59880300e+00 -9.30092955e-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 35 36 17 8 8 7 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 1 1 1 0.042303914 0.015028627 -0.016354267 -0.005246225 -0.009545253 0.009872311 -0.034241067 0.008268690 0.068018269 -0.007377758 -0.002242443 0.018253694 0.000271619 0.012934180 -0.024347584 -0.001929111 0.008026261 -0.000745821 -0.004398898 0.002135533 0.010296989 0.030089242 -0.007811351 -0.073784764 -0.006094352 0.005985459 -0.000354423 -0.003296079 -0.003357596 0.005199884 -0.002840899 -0.000372892 -0.008550043 0.010326559 -0.004245011 -0.001605046 0.006022051 -0.006050062 0.008840171 0.004291300 -0.003177968 -0.018270013 -0.008117041 0.001964134 -0.004446331 -0.000632512 0.001428589 -0.000644584 0.001735246 -0.018935253 0.020461355 -0.000330274 0.003103790 -0.005591240 0.006842660 -0.002216378 0.004274326 -0.021433370 -0.007400219 0.008214243 -0.004112687 0.006528560 0.012379012 0.001389943 -0.004690004 -0.004912499 0.002066151 0.000146177 0.003184605 -0.004212689 0.002739357 -0.000443275 0.000620298 -0.004987210 -0.000523462 0.002991384 0.002188883 -0.003708741 -0.004730630 0.003191235 0.001044650 -0.002556989 -0.004707880 -0.004065637 0.000447578 0.000015272 0.004518614 0.002474236 0.002744555 -0.002479428 0.000050927 0.001912094 -0.000688802 -0.002324156 0.001602215 0.000104960 -0.001216938 -0.001715793 0.001776429 0.000628574 0.000716291 -0.004084414 0.000663268 0.000956101 -0.001097501 0.001876724 -0.000160687 0.000258364 0.073784764 0.013282632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.61280692051 -1316.61284090896 -0.000033988454 -1316.61284093156 -0.000000022593 -1316.61284108254 -0.000000150987 -1316.61284116359 -0.000000081049 -1316.61284116998 -0.000000006389 -1316.61284117056 -0.000000000584 -1316.61284117063 -0.000000000064 -1316.61284117063 -0.000000000001 -1316.61284117 9 1.311306908245e+03 -6.368358778114e+03 2.100418999489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08781 0.92847 1.78636 1.80078 1.80040 0.22856 0.22782 0.22769 0.71496 0.89450 0.89126 0.65029 0.93891 0.92498 1.13236 0.85929 0.94412 0.92557 0.95475 1.27870 1.19010 0.16137 0.44440 0.37012 1.13255 0.85911 0.97999 0.86733 1.02082 1.30454 1.03868 0.32206 0.41053 0.23076 1.15932 0.83087 0.84271 0.69183 1.10667 0.98570 0.95635 0.36927 0.12816 0.06467 1.16010 0.83002 0.91226 0.82454 0.93957 0.87537 1.00041 0.27929 0.03428 0.21084 1.15991 0.83023 0.89998 0.76845 0.90432 1.00120 0.98147 0.30415 0.17222 0.08875 1.17438 0.81394 0.72732 0.51437 0.86302 0.84718 0.86056 -0.01162 0.05053 0.00863 1.17471 0.81363 0.79432 0.39688 0.71758 0.89594 0.81114 0.13444 0.06415 0.02826 1.17441 0.81393 0.74497 0.63639 0.76874 0.82422 0.95307 0.02600 0.04969 0.20246 1.17424 0.81428 0.72434 0.70877 0.92094 0.87949 0.90797 0.22687 0.17010 0.17106 1.17427 0.81428 0.72479 0.71054 0.90179 0.92704 0.87037 0.19373 0.21332 0.16159 1.17425 0.81427 0.72460 0.71234 0.86793 0.91573 0.92113 0.12720 0.19392 0.23225 1.17446 0.81404 0.77713 0.29641 0.79955 0.85434 0.87788 -0.11678 0.08951 0.02326 1.17443 0.81425 0.78972 0.41635 0.79471 0.85728 0.91615 0.16980 0.08931 0.10366 1.17432 0.81412 0.75037 0.53731 0.94866 0.82972 0.86014 0.10861 0.17273 0.13515 1.17435 0.81412 0.75138 0.55147 0.89877 0.84249 0.88554 0.03191 0.22048 0.20416 1.17444 0.81424 0.79150 0.45081 0.80947 0.90742 0.85912 0.20551 0.12010 0.14565 1.17438 0.81406 0.75226 0.54213 0.89573 0.83706 0.88090 -0.06827 0.20188 0.17688 1.17439 0.81411 0.75524 0.51468 0.94228 0.81680 0.85436 0.12408 0.12683 0.06124 1.17448 0.81401 0.74864 0.65039 0.79375 0.86078 0.88396 -0.03428 0.14990 0.08031 0.51027 0.22040 0.51006 0.28091 0.50939 0.26460 0.50864 0.25311 0.50809 0.26336 0.51199 0.26957 0.50958 0.25296 0.50871 0.27078 0.50942 0.25480 0.51350 0.27051 0.50472 0.18800 0.50883 0.18771 0.51032 0.22832 0.51056 0.22393 0.51091 0.23109 0.51097 0.22914 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 35 36 Cl O O N 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 H H H -0.055633 -0.260775 -0.166362 -0.135555 -0.066681 -0.110687 0.151701 0.168929 -0.193879 -0.698079 -0.691720 -0.683624 0.410197 -0.125655 -0.331133 -0.374670 -0.278248 -0.207015 -0.184023 -0.121951 0.269328 0.209037 0.226012 0.238251 0.228550 0.218444 0.237458 0.220508 0.235780 0.215986 0.307278 0.303468 0.261357 0.265512 0.258004 0.259892 0.00000 -1.05765152e-01 -1.56087225e+00 -8.77560339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2688 -3.9673 -2.2305 4.5593 -137.0438 -124.0401 -127.1574 3.0731 13.2132 -3.1891 -7.6300 5.3736 2.2564 3.0731 13.2132 -3.1891 -125.5048 -74.6285 70.9918 -35.6664 -59.9025 33.4314 -19.6970 -14.3032 -13.2396 0.4931 -6417.3334 -2993.9567 -917.3746 -736.6005 699.1686 -595.5819 -18.3008 472.2257 81.9826 -1596.9353 -1220.4492 -666.5078 0.4018 247.9752 -206.6682 0 -1316.6128412 6.199E-9 7.021E-5 -5.6727352,3.9951672,1.6775681,2.2848011,9.8237236,-2.3709893 C01[X(C14H16Cl1N3O2)] -0.1057652 -1.5608723 -0.8775603 @ 0.000013751 0.000000483 -0.000010185 0.000081314 0.000013235 -0.000020031 -0.000035144 -0.000001316 0.000110742 -0.000017693 -0.000127909 -0.000020215 -0.000033571 0.000038891 -0.000087764 -0.000267363 -0.000133806 -0.000014160 -0.000023694 0.000111625 0.000119926 0.000079415 -0.000030346 -0.000279977 -0.000160485 -0.000021609 0.000088302 -0.000032370 -0.000070934 0.000003796 -0.000015692 0.000024213 -0.000010187 0.000029043 -0.000012166 -0.000015262 0.000000392 0.000044279 -0.000053527 0.000189161 0.000141347 0.000130346 -0.000008365 -0.000025968 0.000024018 -0.000111306 -0.000027312 0.000014860 0.000223641 0.000099309 0.000012624 0.000059778 0.000023391 -0.000023689 0.000134464 0.000050384 -0.000063758 -0.000154292 -0.000082047 0.000093940 0.000038866 -0.000014223 -0.000009681 0.000009742 0.000031090 0.000030619 -0.000014743 0.000012833 -0.000025716 0.000036088 -0.000006506 -0.000026577 -0.000006440 0.000021667 0.000022732 -0.000010422 -0.000019862 0.000029906 0.000036851 -0.000007007 -0.000015529 0.000015433 0.000032139 0.000003006 -0.000038186 0.000005178 -0.000021797 -0.000005858 -0.000026756 -0.000001403 0.000012110 -0.000015382 0.000001857 -0.000009900 -0.000012028 0.000018705 0.000021067 0.000010015 -0.000017733 -0.000004797 -0.000010907 0.000003296 -0.000005976 -0.000014740 0.000016068 -0.000024817 0.000000742 -0.000007552 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184964 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5394.inp" -scrdir="/scratch/" chk=000184964-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 000184964 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 35 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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| 0.000299 0.000082 0.055442 0.017494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.485750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.0200455891 240 556 240 77 77 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 36 36 36 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 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035985 0.000000 9.038801 3.009689 0.000000 7.339035 2.433311 2.862984 0.000000 7.284449 3.477905 4.147279 1.411689 0.000000 8.552134 4.361784 4.206773 2.239917 2.323190 0.000000 8.707948 3.343940 2.464597 3.810395 4.684699 5.796419 0.000000 8.235627 2.365528 1.253986 2.515204 3.655795 4.403614 1.538232 0.000000 6.932216 1.465296 2.432446 1.458957 2.470742 3.672441 2.647374 1.561895 0.000000 9.979347 4.463362 2.791806 4.999654 6.006560 6.750508 1.546871 2.518886 3.961146 0.000000 9.281369 4.316358 3.376296 4.043399 4.501412 5.882217 1.565200 2.489540 3.204904 2.544214 0.000000 7.738139 3.220744 3.622076 4.447664 5.222292 6.632519 1.555475 2.552345 3.031292 2.542801 2.551368 0.000000 4.617539 1.422979 4.421466 3.200640 3.810947 4.962687 4.442146 3.682996 2.482199 5.672363 5.250179 3.934517 0.000000 8.118207 3.205925 2.962929 1.383890 2.287890 1.352986 4.665810 3.190738 2.590813 5.571910 5.013317 5.483676 4.056246 0.000000 4.115161 2.511182 5.247491 3.303216 3.349852 4.896833 5.095235 4.402565 2.937163 6.502593 5.526515 4.618082 1.414460 4.314404 0.000000 4.106670 2.384641 5.278118 4.499513 5.191484 6.111458 5.295782 4.656997 3.726930 6.327414 6.314750 4.547502 1.413930 5.165610 2.462776 0.000000 8.043127 4.414276 4.710271 2.148982 1.358304 1.395039 5.735058 4.544074 3.538235 6.908997 5.556002 6.432648 4.776771 2.158064 4.349581 6.066680 0.000000 2.794969 3.775369 6.632089 4.659619 4.526060 6.024885 6.367859 5.780677 4.345463 7.766886 6.775689 5.685131 2.437427 5.586057 1.414523 2.830321 5.405149 0.000000 2.795583 3.693677 6.654497 5.569514 6.015336 7.043334 6.529922 5.975962 4.913334 7.621060 7.432456 5.630811 2.441957 6.263227 2.843917 1.409136 6.859248 2.459034 0.000000 1.823542 4.213059 7.215298 5.615489 5.721902 6.990213 6.971231 6.427133 5.139816 8.239602 7.611557 6.105212 2.794004 6.423716 2.437538 2.428874 6.560672 1.406313 1.410370 0.000000 6.666768 2.128059 3.317576 2.055561 2.449811 4.247931 2.735833 2.223632 1.103031 4.242783 2.898120 2.844251 2.647502 3.399449 2.685269 3.959341 3.747225 4.013355 4.957445 4.957207 0.000000 10.498861 5.316131 3.879036 5.905786 6.793316 7.720233 2.183655 3.480266 4.805701 1.104966 2.770375 2.791297 6.407395 6.581681 7.168550 7.018064 7.767516 8.364414 8.236641 8.822878 4.892133 0.000000 9.843315 4.361454 2.878815 5.301578 6.458706 7.025051 2.200071 2.809684 4.210324 1.104269 3.517952 2.785617 5.573268 5.753274 6.596459 6.008491 7.325289 7.813840 7.324930 8.112785 4.657401 1.792413 0.000000 10.724908 4.955656 2.616740 5.043044 6.047196 6.507565 2.201082 2.742195 4.277562 1.102967 2.807812 3.513785 6.267087 5.409118 7.053465 7.018609 6.779735 8.387666 8.357494 8.946022 4.669516 1.795041 1.779887 0.000000 9.791189 5.166873 4.324941 5.112627 5.497405 6.975379 2.186279 3.453299 4.185597 2.783432 1.105095 2.761461 6.001816 6.115042 6.260042 6.968524 6.590130 7.412071 8.019953 8.195595 3.758980 2.551550 3.791883 3.171555 0.000000 8.608601 4.109491 3.798553 3.618039 3.781992 5.491648 2.237358 2.763128 2.896360 3.527621 1.105661 2.834078 4.823726 4.765954 4.837653 6.006533 4.932987 6.034082 7.006044 6.996753 2.274851 3.801544 4.398069 3.825699 1.784395 0.000000 10.107475 4.866660 3.281324 4.133834 4.576968 5.642014 2.217426 2.751999 3.622686 2.777399 1.104486 3.522699 5.925435 4.878676 6.193347 7.048889 5.421457 7.505182 8.224149 8.402624 3.508359 3.092142 3.806842 2.587374 1.790076 1.791867 0.000000 8.388474 4.313621 4.506563 5.452599 6.124458 7.626640 2.179176 3.498756 4.073013 2.753265 2.790011 1.105320 4.924547 6.511419 5.514986 5.448287 7.361156 6.475335 6.421950 6.862335 3.750190 2.542617 3.092258 3.779414 2.541741 3.187419 3.790958 0.000000 7.488738 3.017501 3.687432 4.744644 5.692799 6.878560 2.209818 2.823638 3.304456 2.811246 3.525025 1.103752 3.717701 5.636196 4.677327 4.020742 6.838401 5.674805 5.150829 5.858180 3.380788 3.175100 2.600771 3.818661 3.787453 3.847438 4.389768 1.791419 0.000000 6.864949 2.932462 4.061005 4.118502 4.673482 6.356598 2.231075 2.852146 2.733719 3.526393 2.806374 1.104899 3.317305 5.318934 3.751149 4.059525 5.968741 4.747592 4.998349 5.271519 2.225918 3.801249 3.824059 4.394501 3.099376 2.639306 3.841584 1.781301 1.786227 0.000000 8.526178 3.277584 2.557743 2.177271 3.322209 2.182877 4.679484 3.150289 2.950157 5.332397 5.286105 5.546216 4.311374 1.084444 4.873327 5.217503 3.220216 6.144373 6.417161 6.798128 3.947231 6.405802 5.345004 5.115430 6.368713 5.247633 5.121919 6.583795 5.533921 5.565374 0.000000 4.964293 2.808708 5.059003 2.737213 2.427300 4.272244 4.922819 4.200091 2.663495 6.401823 5.074932 4.696448 2.198164 3.861971 1.094626 3.462415 3.501472 2.169589 3.937715 3.424044 2.237652 7.066943 6.661348 6.839005 5.860067 4.263236 5.638121 5.574993 4.978970 3.812995 4.613885 0.000000 4.979137 2.559310 5.066351 4.874047 5.789526 6.463928 5.223261 4.607161 4.008890 6.019663 6.447257 4.507910 2.169638 5.384126 3.444699 1.093787 6.616221 3.923905 2.183702 3.430115 4.430337 6.729481 5.525528 6.715725 7.079299 6.323833 7.147884 5.393348 3.760764 4.277846 5.215933 4.357222 0.000000 8.427059 5.407310 5.756246 3.198821 2.138719 2.188993 6.665907 5.560826 4.529305 7.868427 6.321016 7.338648 5.618429 3.204598 4.984651 6.901022 1.086733 5.866509 7.558610 7.093719 4.584227 8.679564 8.343672 7.716386 7.303830 5.608850 6.150794 8.219730 7.805674 6.802358 4.236752 4.065749 7.533280 0.000000 2.925141 4.679423 7.388884 5.159651 4.725741 6.340485 7.057811 6.506848 5.017477 8.521414 7.259572 6.422136 3.431771 6.105040 2.177939 3.923936 5.532443 1.093691 3.447573 2.175464 4.544568 9.080007 8.667731 9.108088 7.867195 6.402000 7.959878 7.149591 6.542508 5.412375 6.792439 2.494401 5.017535 5.799394 0.000000 2.926514 4.562360 7.424075 6.564495 7.078390 7.986921 7.311088 6.809958 5.870310 8.281492 8.314553 6.331393 3.437178 7.176279 3.937416 2.178208 7.885389 3.447633 1.093530 2.180220 5.966573 8.866127 7.873190 9.055964 8.853607 7.958143 9.126629 7.057250 5.719547 5.792078 7.227833 5.031076 2.526718 8.593303 4.347242 0.000000 C14H16ClN3O2 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 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,15,16,17,14,20,13,8,9,7,1,6,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1/rA:36ClOO1NN2N2CC3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s2s4s8;s7;s7;s7;s2;s4s6;s13;s13;s5s6;s15;s16;s1s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4420428 0.1744204 0.1410324 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= 12246 NPrTT= 61892 LenC2= 10746 LenP2D= 34323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 232 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1316.24975656685 -1316.18799597550 0.061760591348 -1316.48833357891 -0.300337603406 -1316.50100879141 -0.012675212503 -1316.60643643790 -0.105427646485 -1316.61190227655 -0.005465838654 -1316.61268937542 -0.000787098869 -1316.61274089082 -0.000051515401 -1316.61275640913 -0.000015518308 -1316.61284285532 -0.000086446197 -1316.61284472925 -0.000001873926 -1316.61284338684 0.000001342409 -1316.61284549287 -0.000002106029 -1316.61284554436 -0.000000051492 -1316.61284554648 -0.000000002120 -1316.61284554673 -0.000000000252 -1316.61284554679 -0.000000000061 -1316.61284554679 0.000000000000 -1316.61284555 18 1.311306878121e+03 -6.368358495185e+03 2.100418725928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 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= 790000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.47D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.13D+01 2.22D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.70D-01 1.54D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.71D-04 3.97D-03. 75 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.46D-07 3.28D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.33D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.34D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.863 8.333 172.810 -12.946 16.128 148.280 369.492 23.238 293.028 -49.824 41.826 312.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4135.899S 2017-10-11T06:24:28.000+02:00 -100.70768 -18.82482 -18.79190 -14.10085 -14.05005 -14.01202 -10.03364 -10.02071 -9.98859 -9.97845 -9.97444 -9.96129 -9.94962 -9.93429 -9.93378 -9.93008 -9.92937 -9.91349 -9.90888 -9.89690 -9.18669 -7.01250 -6.99866 -6.99839 -1.02065 -0.99489 -0.98519 -0.84710 -0.81895 -0.79169 -0.77029 -0.76713 -0.70971 -0.70235 -0.66479 -0.64294 -0.63451 -0.60323 -0.58664 -0.58375 -0.56518 -0.54346 -0.52204 -0.50213 -0.48341 -0.45438 -0.45120 -0.44305 -0.43541 -0.42041 -0.41658 -0.41433 -0.41149 -0.40096 -0.39808 -0.38893 -0.37724 -0.37232 -0.35891 -0.35639 -0.34942 -0.34466 -0.33935 -0.33716 -0.33217 -0.32076 -0.31102 -0.30909 -0.29244 -0.28083 -0.27435 -0.27352 -0.25660 -0.25193 -0.23557 -0.23001 -0.21465 -0.10730 -0.06323 -0.05801 -0.04945 -0.02024 -0.01144 0.03737 0.05360 0.07184 0.07804 0.08720 0.09423 0.09637 0.09711 0.10087 0.10682 0.11296 0.12374 0.12836 0.13435 0.13860 0.14200 0.14639 0.14894 0.15391 0.15702 0.16305 0.17142 0.18828 0.19059 0.19589 0.20173 0.20729 0.21177 0.21794 0.22717 0.23034 0.24757 0.25378 0.26599 0.26958 0.27110 0.27291 0.28089 0.28697 0.29388 0.30133 0.30658 0.30981 0.31986 0.32396 0.33597 0.33918 0.34490 0.34978 0.35335 0.36385 0.37104 0.37584 0.37991 0.38124 0.39112 0.39256 0.39990 0.40061 0.40917 0.41836 0.42243 0.43201 0.45017 0.45452 0.46836 0.46901 0.48512 0.49403 0.50188 0.50740 0.51062 0.52561 0.54549 0.56090 0.57938 0.58508 0.59833 0.60086 0.60927 0.62233 0.63443 0.65730 0.67285 0.68303 0.69774 0.70914 0.73421 0.73946 0.74007 0.74753 0.77603 0.78177 0.82052 0.84525 0.85552 0.86644 0.87890 0.89700 0.91191 0.91694 0.93617 0.93941 0.95770 0.96979 0.97493 0.98957 1.01681 1.02616 1.05600 1.06427 1.07519 1.10317 1.10544 1.12275 1.13352 1.14257 1.15036 1.17216 1.17410 1.23888 1.25810 1.27595 1.29065 1.29819 1.32511 1.33064 1.35388 1.44020 1.44639 1.47994 1.68767 1.82255 5.87034 5.90150 5.90515 8.79967 22.24812 22.40149 22.44059 22.45581 22.48889 22.54958 22.55744 22.56367 22.60057 22.61769 22.62607 22.66873 22.67050 22.75475 31.41394 31.45417 31.47981 41.51336 41.55215 217.70117 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 35 36 Cl O O N 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 H H H -0.055642 -0.260737 -0.166394 -0.135433 -0.066704 -0.110649 0.152005 0.168840 -0.193689 -0.698080 -0.691801 -0.683661 0.409954 -0.125800 -0.330994 -0.374645 -0.278352 -0.206997 -0.184021 -0.121928 0.269293 0.209026 0.225991 0.238217 0.228533 0.218444 0.237474 0.220489 0.235785 0.215978 0.307310 0.303438 0.261335 0.265524 0.258018 0.259874 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 Cl O O N N N C C C C C C C C C C C C C C -0.055642 -0.260737 -0.166394 -0.135433 -0.066704 -0.110649 0.152005 0.168840 0.075604 -0.024846 -0.007351 -0.011409 0.409954 0.181510 -0.027556 -0.113310 -0.012829 0.051021 0.075853 -0.121928 0.00000 4.91626667e-01 -1.50457269e+00 8.44145636e-01 2.30863010e+02 8.33270458e+00 1.72809796e+02 -1.29463575e+01 1.61282510e+01 1.48280326e+02 -7.4889 -2.2661 -0.0027 -0.0022 -0.0022 4.6340 18.4806 31.7993 35.6917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2100 31.7395 35.6627 54.2992 62.7430 80.3086 95.8713 103.6982 163.3015 165.6777 186.3467 206.8455 224.8450 226.3582 241.3523 256.7657 283.8067 316.2203 332.1351 334.6087 344.0286 362.3029 398.1802 416.3089 436.9941 499.0952 522.0361 570.7994 607.5415 623.8019 638.6329 663.2254 696.3139 721.7461 754.8948 793.5863 816.2294 819.2345 829.9220 830.4658 854.1466 887.8908 911.7421 926.1685 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