Gaussian 09 GINC-KIMIK2034 CBGUSER 000295469 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4997.inp" -scrdir="/scratch/" chk=000295469.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295469 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 35 16 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 14 15 15 16 13 9 5 9 23 9 10 27 6 7 17 8 18 19 20 21 22 24 25 26 11 12 13 14 15 28 16 29 30 31 16 32 33 1.8387 1.2519 1.4789 1.3911 1.0225 1.4093 1.4202 1.0201 1.5526 1.5453 1.1053 1.5422 1.1081 1.111 1.105 1.1079 1.1038 1.105 1.1052 1.1051 1.4378 1.4218 1.4142 1.5204 1.407 1.0911 1.4052 1.106 1.104 1.1037 1.412 1.095 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 9 10 3 3 3 6 6 7 5 5 5 8 8 18 5 5 5 20 20 21 6 6 6 24 24 25 2 2 3 4 4 11 10 10 13 10 10 15 1 1 11 11 11 11 29 29 30 12 12 16 13 13 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 23 23 10 27 27 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 3 4 4 11 12 12 13 14 14 15 28 28 11 16 16 29 30 31 30 31 31 16 32 32 15 33 33 122.2563 117.0895 120.6534 128.2786 116.4388 115.2794 111.2458 110.3044 104.8446 111.8335 108.8518 109.5059 113.5189 107.8265 109.05 109.8047 110.161 106.1952 110.4591 111.1924 110.7688 107.5923 108.3357 108.3797 111.089 111.1554 110.9366 108.0237 107.3521 108.1312 122.5273 124.4656 113.0069 118.1138 121.3305 120.5536 116.3263 123.7249 119.9478 120.1042 118.5742 121.3214 118.5447 117.0562 124.3991 111.1849 114.0607 110.3197 107.6899 106.6783 106.5368 121.0565 119.4211 119.5217 117.5507 120.6918 121.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 23 23 23 5 5 23 23 10 10 27 27 9 9 27 27 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 4 4 12 12 4 4 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 1 1 11 11 12 12 32 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 17 6 7 17 2 4 2 4 2 3 2 3 11 12 11 12 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 13 14 13 14 15 28 15 28 1 16 1 16 29 30 31 29 30 31 16 32 16 32 15 33 15 33 13 33 13 33 114.3237 -120.9733 -3.1734 -65.9835 58.7196 176.5195 -0.2861 179.5746 -179.9682 -0.1076 0.0171 -179.8404 179.3283 -0.5292 -177.8895 2.6239 2.7926 -176.6941 -60.8188 177.3042 62.407 175.3427 53.4657 -61.4315 54.2186 -67.6583 177.4444 177.0233 -63.5943 56.9848 -58.6108 60.7716 -178.6493 62.1337 -178.4839 -57.9048 59.0675 179.3872 -60.2597 179.8369 -59.8435 60.5097 -63.547 56.7727 177.1258 -178.3579 1.2724 1.1329 -179.2368 178.8053 -1.0745 -0.6689 179.4513 179.1701 -0.8333 -0.4751 179.5216 -109.1197 12.8823 132.7328 70.4979 -167.5001 -47.6496 -0.1793 -179.8897 179.6971 -0.0133 -179.9696 0.09 0.0337 -179.9067 0.4949 -179.5655 -179.795 0.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7918 LenP2D= 25376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.49D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00224 0.00230 0.00232 0.00425 0.00786 0.01151 0.01318 0.01498 0.01565 0.01725 0.01802 0.01853 0.01909 0.01942 0.01966 0.01981 0.02037 0.02306 0.03334 0.03738 0.04533 0.04705 0.05132 0.05391 0.05430 0.05451 0.05507 0.06055 0.06723 0.07094 0.08430 0.12279 0.15600 0.15850 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16026 0.16036 0.16114 0.16913 0.18062 0.21875 0.21966 0.22080 0.23097 0.23276 0.23686 0.24608 0.24948 0.25021 0.25820 0.27439 0.28058 0.28327 0.30294 0.31318 0.32491 0.32805 0.32825 0.32995 0.33103 0.33116 0.33120 0.33136 0.33141 0.33234 0.33265 0.33483 0.34239 0.34500 0.34605 0.34695 0.37024 0.39915 0.40796 0.42952 0.43278 0.43713 0.43933 0.44279 0.44378 0.48044 0.50361 0.52444 0.69244 RFO step: Lambda=-7.21971011D-09. 1 2 0.00051078 0.00000009 0.00000005 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.47666 2.39569 2.79483 2.63574 1.93213 2.67034 2.68331 1.92911 2.93351 2.92052 2.08862 2.91417 2.09380 2.09960 2.08825 2.09337 2.08585 2.08820 2.08843 2.08860 2.71699 2.68318 2.66849 2.86754 2.66153 2.06130 2.65990 2.09569 2.09575 2.07855 2.66728 2.06942 2.06503 2.13384 2.04332 2.10584 2.23532 2.03761 2.01026 1.93915 1.92741 1.82955 1.95254 1.90118 1.90967 1.98093 1.88237 1.90342 1.91665 1.92281 1.85288 1.92806 1.94079 1.93259 1.87842 1.89056 1.89167 1.93854 1.94048 1.93629 1.88562 1.87394 1.88650 2.14279 2.17013 1.97027 2.03680 2.13557 2.11081 2.03371 2.10247 2.14701 2.08784 2.07541 2.11994 2.08673 2.03452 2.16194 1.94847 1.94908 1.93718 1.88996 1.86768 1.86757 2.11488 2.08413 2.08417 2.05720 2.10388 2.12210 2.04135 -2.06462 -0.00954 -1.12103 1.05618 3.11126 -0.00655 3.13549 -3.12663 0.01541 0.00323 -3.13882 -3.14130 -0.00016 3.13917 -0.00264 0.00048 -3.14133 -1.06902 3.08668 1.08171 3.05119 0.92370 -1.08127 0.93779 -1.18970 3.08852 3.08668 -1.11196 0.99226 -1.02695 1.05759 -3.12137 1.08152 -3.11712 -1.01290 1.02365 3.12402 -1.05920 3.13194 -1.05088 1.04909 -1.11641 0.98396 3.08393 3.14132 -0.00104 -0.00006 3.14076 3.14121 -0.00056 -0.00060 3.14082 -3.14086 0.00055 0.00152 -3.14025 -1.05861 1.06009 -3.14072 2.08216 -2.08232 0.00005 0.00081 -3.14131 -3.14060 0.00046 3.14106 -0.00038 -0.00036 3.14138 -0.00034 3.14110 -3.14140 0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 0.00011 -0.00009 0.00013 0.00015 0.00023 0.00015 0.00013 0.00020 0.00013 0.00012 0.00006 0.00000 -0.00005 0.00008 0.00011 -0.00013 -0.00010 0.00001 -0.00002 0.00006 0.00004 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00008 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00054 -0.00054 -0.00054 -0.00024 -0.00023 -0.00023 0.00001 0.00002 -0.00030 -0.00029 -0.00005 -0.00006 -0.00015 -0.00016 0.00001 -0.00009 0.00011 0.00000 0.00031 0.00029 0.00029 0.00033 0.00031 0.00031 0.00029 0.00027 0.00027 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00007 0.00006 0.00008 0.00009 0.00008 0.00010 0.00008 0.00007 0.00009 -0.00016 -0.00018 -0.00005 -0.00008 0.00001 0.00010 -0.00010 -0.00001 -0.00008 0.00018 -0.00005 0.00021 0.00011 0.00006 0.00010 0.00008 0.00003 0.00007 0.00014 0.00007 0.00004 -0.00002 0.00010 0.00011 -0.00015 -0.00014 -0.00002 -0.00002 0.00005 0.00005 3.47665 2.39573 2.79485 2.63570 1.93213 2.67027 2.68334 1.92912 2.93351 2.92050 2.08861 2.91417 2.09381 2.09960 2.08825 2.09338 2.08585 2.08820 2.08843 2.08860 2.71703 2.68316 2.66847 2.86753 2.66154 2.06131 2.65991 2.09573 2.09575 2.07853 2.66726 2.06941 2.06503 2.13386 2.04327 2.10588 2.23533 2.03763 2.01022 1.93918 1.92738 1.82953 1.95255 1.90118 1.90970 1.98094 1.88238 1.90342 1.91665 1.92279 1.85288 1.92805 1.94080 1.93261 1.87841 1.89055 1.89167 1.93854 1.94048 1.93630 1.88561 1.87393 1.88651 2.14274 2.17012 1.97033 2.03679 2.13556 2.11083 2.03369 2.10243 2.14706 2.08783 2.07537 2.11999 2.08672 2.03453 2.16193 1.94844 1.94908 1.93721 1.88993 1.86769 1.86759 2.11488 2.08415 2.08416 2.05722 2.10387 2.12209 2.04081 -2.06516 -0.01008 -1.12127 1.05595 3.11102 -0.00654 3.13551 -3.12692 0.01512 0.00318 -3.13887 -3.14145 -0.00032 3.13918 -0.00273 0.00059 -3.14132 -1.06871 3.08697 1.08201 3.05151 0.92401 -1.08096 0.93808 -1.18942 3.08879 3.08664 -1.11202 0.99222 -1.02698 1.05754 -3.12140 1.08151 -3.11715 -1.01290 1.02372 3.12408 -1.05912 3.13204 -1.05080 1.04919 -1.11633 0.98403 3.08401 3.14117 -0.00122 -0.00011 3.14069 3.14123 -0.00045 -0.00070 3.14081 -3.14094 0.00073 0.00147 -3.14004 -1.05850 1.06015 -3.14062 2.08224 -2.08229 0.00012 0.00095 -3.14124 -3.14056 0.00044 3.14116 -0.00028 -0.00051 3.14124 -0.00036 3.14108 -3.14136 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001823 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 14 14 14 15 15 16 13 9 5 9 23 9 10 27 6 7 17 8 18 19 20 21 22 24 25 26 11 12 13 14 15 28 16 29 30 31 16 32 33 1.8398 1.2677 1.479 1.3948 1.0224 1.4131 1.4199 1.0208 1.5523 1.5455 1.1052 1.5421 1.108 1.1111 1.1051 1.1078 1.1038 1.105 1.1052 1.1052 1.4378 1.4199 1.4121 1.5174 1.4084 1.0908 1.4076 1.109 1.109 1.0999 1.4115 1.0951 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 9 9 9 10 3 3 3 6 6 7 5 5 5 8 8 18 5 5 5 20 20 21 6 6 6 24 24 25 2 2 3 4 4 11 10 10 13 10 10 15 1 1 11 11 11 11 29 29 30 12 12 16 13 13 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 23 23 10 27 27 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 3 4 4 11 12 12 13 14 14 15 28 28 11 16 16 29 30 31 30 31 31 16 32 32 15 33 33 122.2601 117.0734 120.6556 128.0742 116.7464 115.1792 111.1053 110.4325 104.8256 111.8723 108.9293 109.4162 113.4988 107.8517 109.0579 109.8159 110.1688 106.1624 110.4698 111.1992 110.7291 107.6257 108.321 108.3846 111.0699 111.1814 110.9412 108.0378 107.3688 108.0883 122.7726 124.3393 112.8881 116.7002 122.3594 120.9404 116.5228 120.4624 123.0148 119.6244 118.9122 121.4634 119.5608 116.5693 123.8699 111.6389 111.6738 110.9925 108.2865 107.0104 107.0039 121.1738 119.412 119.4142 117.8688 120.5437 121.5875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 23 23 23 5 5 23 23 10 10 27 27 9 9 27 27 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 4 4 12 12 4 4 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 1 1 11 11 12 12 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 17 6 7 17 2 4 2 4 2 3 2 3 11 12 11 12 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 13 14 13 14 15 28 15 28 1 16 1 16 29 30 31 29 30 31 16 32 16 32 15 33 15 33 13 33 13 116.9606 -118.2941 -0.5469 -64.2305 60.5148 178.262 -0.3755 179.6502 -179.1426 0.8831 0.1853 -179.8409 -179.9831 -0.0093 179.8612 -0.151 0.0274 -179.9849 -61.2502 176.8538 61.9776 174.8201 52.924 -61.9521 53.7314 -68.1647 176.9592 176.8537 -63.7107 56.8524 -58.84 60.5957 -178.8412 61.9664 -178.5979 -58.0348 58.6509 178.993 -60.6877 179.447 -60.211 60.1084 -63.9655 56.3766 176.6959 179.9845 -0.0595 -0.0034 179.9525 179.9783 -0.0318 -0.0344 179.9555 -179.9581 0.0317 0.0872 -179.923 -60.6539 60.7388 -179.9501 119.2991 -119.3082 0.003 0.0464 -179.984 -179.9432 0.0265 179.9693 -0.0221 -0.0208 179.9879 -0.0195 179.9717 -179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.110503 0.000000 7.542447 2.318472 0.000000 5.254516 2.355965 2.335328 0.000000 8.982499 2.860192 1.478866 3.735080 0.000000 9.757964 3.902469 2.502343 4.645839 1.552611 0.000000 9.761387 3.979455 2.482102 4.648171 1.545251 2.565728 0.000000 9.444294 3.802593 3.051221 4.623100 2.588413 1.542176 3.952579 0.000000 6.600621 1.251947 1.391070 1.409328 2.513567 3.553934 3.583681 3.634106 0.000000 4.125432 2.998760 3.709756 1.420210 5.035640 5.943744 5.962516 5.722397 2.546185 0.000000 2.804569 4.415706 4.757224 2.451263 6.183566 7.004702 7.018855 6.782543 3.802878 1.437792 0.000000 4.626539 2.875833 4.400355 2.477598 5.490659 6.450456 6.480535 6.098868 3.034968 1.421814 2.483382 0.000000 1.838688 5.342044 6.053472 3.718271 7.432820 8.276833 8.289944 7.946909 4.965076 2.422919 1.414162 2.788160 0.000000 3.066301 5.257567 4.912880 2.951338 6.391497 7.082062 7.089987 6.993331 4.344241 2.608905 1.520431 3.901663 2.541321 0.000000 4.089954 4.219727 5.798346 3.757630 6.894559 7.833937 7.863062 7.395215 4.440377 2.451113 2.858530 1.406990 2.409154 4.377798 0.000000 2.775947 5.315139 6.530321 4.268601 7.780589 8.679294 8.699110 8.255433 5.268229 2.848662 2.493955 2.454250 1.405209 3.865012 1.412046 0.000000 9.104175 2.330791 2.060646 3.897506 1.105291 2.177448 2.179462 2.782172 2.507560 5.014375 6.309781 5.176649 7.435707 6.766750 6.542460 7.581972 0.000000 10.815825 4.617959 3.436750 5.646343 2.166054 1.108076 2.729931 2.182682 4.456848 6.926357 8.043446 7.327406 9.295445 8.159296 8.707503 9.630158 2.534937 0.000000 9.792455 4.625661 2.769456 4.861428 2.184274 1.111033 2.814157 2.189471 4.006785 6.223917 7.112224 6.939619 8.453873 6.949808 8.319185 9.021593 3.091207 1.774532 0.000000 10.813155 4.666055 3.440884 5.648771 2.191431 2.808789 1.104959 4.226451 4.478406 6.934087 8.051794 7.334521 9.297140 8.172999 8.710765 9.629758 2.537994 2.513256 3.167908 0.000000 9.829799 4.717054 2.786168 4.898215 2.202939 2.838442 1.107878 4.299703 4.065154 6.275102 7.160785 6.997436 8.500118 6.993840 8.376071 9.072040 3.108446 3.087929 2.633830 1.785585 0.000000 9.441090 3.855057 2.725926 4.508516 2.194498 3.526629 1.103802 4.771995 3.530741 5.707303 6.762031 6.154273 7.963503 6.921187 7.482117 8.318392 2.514823 3.746947 3.826123 1.790721 1.793586 0.000000 7.385128 3.229601 1.022545 2.498377 2.147069 2.852402 2.777228 3.498105 2.105021 3.914184 4.696640 4.869795 6.076351 4.531623 6.218856 6.757526 2.979016 3.831576 2.704720 3.807893 2.664141 3.071370 0.000000 8.436354 3.466984 2.736335 3.846392 2.851488 2.196738 4.304759 1.104997 3.109873 4.878439 5.839396 5.363660 6.997266 6.021808 6.623970 7.376075 3.119950 3.108001 2.566641 4.816853 4.563148 4.997206 3.074492 0.000000 10.200445 4.884635 4.050738 5.579102 3.546866 2.197714 4.758647 1.105179 4.691107 6.652901 7.623978 7.062027 8.780814 7.735687 8.315662 9.126465 3.805784 2.536851 2.524441 4.906401 4.972725 5.677403 4.345629 1.788339 0.000000 9.646720 3.510081 3.441244 4.842719 2.858440 2.194914 4.259815 1.105135 3.716881 5.794254 6.985973 5.908515 8.038614 7.420042 7.157152 8.157909 2.602815 2.537816 3.112214 4.415701 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22403 0.97457 1.01032 1.08616 0.93016 1.79000 1.79702 1.80060 0.22836 0.22801 0.22784 0.76040 0.84734 0.89191 0.72662 0.86974 0.94026 1.13246 0.85925 0.96823 0.85180 1.29719 1.04550 1.06069 0.44030 0.29419 0.33484 1.15912 0.83119 0.81718 0.72530 0.95438 1.05831 1.10595 0.13806 0.28835 0.36150 1.15907 0.83120 0.81632 0.74329 0.96006 1.06799 1.10735 0.15390 0.30041 0.35543 1.17438 0.81416 0.73348 0.54378 0.75983 0.91455 0.90746 -0.00605 0.12457 0.05452 1.17433 0.81425 0.72656 0.60893 0.89191 0.88525 0.87178 0.15705 0.14009 0.07324 1.17426 0.81431 0.72563 0.69479 0.91603 0.91460 0.87495 0.21917 0.20879 0.15380 1.17424 0.81437 0.72444 0.68762 0.91541 0.91965 0.87058 0.20611 0.22401 0.14530 1.17445 0.81440 0.79180 0.10719 0.85164 0.83504 0.82061 0.12249 0.09300 0.10526 1.17440 0.81399 0.76260 0.34568 0.81534 0.89480 0.85433 -0.06318 -0.01859 0.08889 1.17432 0.81398 0.74633 0.39054 0.89157 0.86405 0.84429 -0.14556 0.02862 0.12876 1.17433 0.81408 0.75081 0.54854 0.95398 0.86015 0.81937 0.07699 0.16837 0.18672 1.17451 0.81384 0.74618 0.69239 0.81535 0.85153 0.86175 -0.04593 0.11671 0.17480 1.17418 0.81432 0.72119 0.72707 0.92237 0.89542 0.91429 0.22217 0.17972 0.21270 1.17441 0.81412 0.75447 0.54103 0.91227 0.87180 0.82293 -0.04969 0.17020 0.20950 1.17435 0.81412 0.75086 0.51757 0.94565 0.85445 0.82707 0.16559 0.07213 0.14990 0.50964 0.24201 0.51290 0.28662 0.51327 0.30671 0.50960 0.27145 0.51008 0.29530 0.50941 0.25494 0.49900 0.23036 0.51027 0.27169 0.51096 0.27571 0.50957 0.26681 0.50046 0.22670 0.50370 0.18319 0.50532 0.23472 0.51783 0.29183 0.50486 0.23256 0.51500 0.25353 0.51187 0.23232 -3.2192 -2.3736 2.3669 4.6475 -102.7733 -102.2699 -102.1913 7.5326 -6.6477 -4.7108 -0.3618 0.1416 0.2202 7.5326 -6.6477 -4.7108 -144.2029 41.7666 -7.0480 -14.2246 39.7761 -15.4735 -17.6495 14.6635 -2.3232 -10.5462 -7061.5191 -820.4945 -722.9576 282.7210 -109.1012 195.5826 94.8237 -9.1632 95.6376 -1309.2449 -1293.5633 -239.5704 2.2287 -27.8928 82.3299 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 0 223.5941999999999 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.129445 0.000000 7.536930 2.338132 0.000000 5.249597 2.371718 2.339943 0.000000 8.980062 2.876375 1.478959 3.740148 0.000000 9.765132 3.951049 2.500099 4.659402 1.552346 0.000000 9.740956 3.962174 2.484290 4.643705 1.545473 2.566279 0.000000 9.478515 3.881504 3.052128 4.651292 2.587842 1.542115 3.952347 0.000000 6.603734 1.267742 1.394776 1.413085 2.516910 3.574795 3.569576 3.673886 0.000000 4.135878 3.004708 3.713359 1.419949 5.039475 5.963379 5.950208 5.764215 2.547120 0.000000 2.818185 4.418514 4.740778 2.432708 6.169213 7.006232 6.985098 6.812956 3.791200 1.437768 0.000000 4.637767 2.894404 4.420607 2.488074 5.514142 6.489365 6.486554 6.157809 3.052572 1.419878 2.486453 0.000000 1.839770 5.357217 6.045542 3.706153 7.429727 8.286112 8.267729 7.983594 4.964076 2.423731 1.412104 2.798746 0.000000 3.163569 5.178381 4.786285 2.845355 6.264997 6.972639 6.941794 6.924452 4.237173 2.565528 1.517436 3.873784 2.575200 0.000000 4.089536 4.244944 5.816980 3.761170 6.921052 7.875079 7.871478 7.458004 4.458190 2.444735 2.855313 1.408419 2.414708 4.372683 0.000000 2.771733 5.332990 6.532703 4.260281 7.790196 8.701630 8.690711 8.301957 5.273691 2.841029 2.488109 2.456403 1.407557 3.885818 1.411463 0.000000 9.110122 2.339691 2.060441 3.902268 1.105248 2.178192 2.178467 2.779078 2.508729 5.017454 6.299699 5.201555 7.440896 6.649650 6.575400 7.599930 0.000000 10.823846 4.661882 3.435166 5.659349 2.166094 1.107993 2.726770 2.182711 4.475375 6.945147 8.043973 7.368577 9.306637 8.045544 8.753975 9.657062 2.539698 0.000000 9.784495 4.668631 2.763368 4.868215 2.184163 1.111059 2.819202 2.189537 4.021836 6.236871 7.103409 6.969733 8.448625 6.829998 8.347577 9.029383 3.091634 1.774105 0.000000 10.795379 4.648774 3.442625 5.645363 2.191832 2.811582 1.105052 4.225175 4.466367 6.922753 8.020500 7.341826 9.278282 8.027331 8.722687 9.625167 2.535932 2.512744 3.178328 0.000000 9.803733 4.708297 2.789757 4.895803 2.203136 2.837859 1.107766 4.301463 4.055186 6.265652 7.125931 7.004425 8.473003 6.843233 8.381512 9.058906 3.107720 3.079913 2.638347 1.785950 0.000000 9.410129 3.809255 2.726981 4.494101 2.194177 3.526660 1.103784 4.770989 3.500923 5.679606 6.713600 6.144443 7.928798 6.762716 7.475761 8.297159 2.513833 3.745548 3.828888 1.790616 1.793537 0.000000 7.369693 3.249136 1.022439 2.501641 2.146894 2.836575 2.792446 3.480187 2.108323 3.917443 4.674770 4.886422 6.058537 4.396104 6.229562 6.750348 2.979096 3.818192 2.682611 3.820178 2.681944 3.092308 0.000000 8.470557 3.543567 2.733672 3.873712 2.847394 2.196467 4.304364 1.105030 3.148587 4.920682 5.873050 5.416124 7.032017 5.966062 6.676829 7.415373 3.108721 3.107832 2.569195 4.815317 4.568814 4.993839 3.054386 0.000000 10.233077 4.966267 4.048173 5.604437 3.546513 2.197966 4.759250 1.105151 4.729632 6.695567 7.655408 7.122709 8.817372 7.670293 8.380716 9.174047 3.805466 2.539651 2.522445 4.908461 4.973399 5.677236 4.320481 1.788502 0.000000 9.703253 3.601431 3.450943 4.883473 2.861293 2.194999 4.258668 1.105240 3.767258 5.849976 7.033864 5.984932 8.097947 7.369536 7.242448 8.228358 2.603697 2.535432 3.112257 4.409200 4.843297 4.953968 4.116592 1.780962 1.789245 0.000000 5.205521 3.245182 2.443669 1.020843 3.922568 4.709767 4.684088 4.826736 2.082627 2.071665 2.526160 3.367828 3.928571 2.342856 4.516192 4.763425 4.345071 5.755633 4.680259 5.745925 4.699605 4.613919 2.167246 4.010560 5.686443 5.269325 0.000000 5.728552 2.150336 4.121395 2.718267 4.979374 5.981778 5.987707 5.648444 2.734012 2.168749 3.464754 1.090794 3.889397 4.733342 2.185687 3.450607 4.484695 6.760255 6.608301 6.735384 6.647170 5.658001 4.787509 5.055749 6.650343 5.320397 3.721917 0.000000 3.906659 5.146329 4.485766 2.842210 5.930997 6.762881 6.378944 6.961100 4.118266 2.897740 2.184853 4.238945 3.305536 1.108994 4.887591 4.534751 6.396655 7.792232 6.564796 7.481828 6.203869 6.118264 4.003331 6.105529 7.752622 7.450089 2.186720 4.982369 0.000000 3.905806 5.148416 4.488353 2.842952 5.936419 6.416186 6.733966 6.264296 4.120366 2.898862 2.185311 4.240358 3.305999 1.109022 4.889194 4.535909 6.406205 7.514933 6.193721 7.795208 6.575546 6.733464 4.011677 5.261317 6.904791 6.805343 2.186977 4.983635 1.797667 0.000000 2.562530 6.240215 5.872233 3.932562 7.349513 8.020575 7.987448 7.944031 5.331929 3.479568 2.169863 4.655634 2.685474 1.099921 4.882955 4.092151 7.749353 9.100243 7.822679 9.080220 7.833086 7.790663 5.431812 6.957116 8.640558 8.409633 3.432380 5.608264 1.775778 1.775728 0.000000 4.941885 4.665134 6.520337 4.650269 7.482876 8.443498 8.445575 7.966804 5.129014 3.435193 3.950400 2.167419 3.410268 5.467761 1.095087 2.170176 6.993931 9.247797 9.020640 9.214662 9.057291 8.021996 7.044852 7.264148 8.888992 7.610027 5.485791 2.515656 5.961963 5.963711 5.958973 0.000000 2.873451 6.347148 7.622735 5.352673 8.866483 9.773027 9.762582 9.327997 6.352017 3.933688 3.468310 3.452817 2.176855 4.751909 2.191389 1.092767 8.641845 10.721460 10.111288 10.687290 10.140927 9.341621 7.840529 8.435603 10.180672 9.218539 5.833371 4.365053 5.426350 5.427426 4.764825 2.521778 0.000000 1.0854808 0.1775007 0.1669056 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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7923 LenP2D= 25407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.94224766025 -1110.86422162308 0.078026037169 -1111.20059382957 -0.336372206495 -1111.16673170836 0.033862121208 -1111.29441964089 -0.127687932524 -1111.34967249474 -0.055252853851 -1111.35035970759 -0.000687212852 -1111.35071150133 -0.000351793736 -1111.35073594303 -0.000024441699 -1111.35073822839 -0.000002285361 -1111.35079872443 -0.000060496045 -1111.35079901330 -0.000000288870 -1111.35079891349 0.000000099815 -1111.35079909668 -0.000000183199 -1111.35079910718 -0.000000010501 -1111.35079910751 -0.000000000322 -1111.35079910751 -0.000000000005 -1111.35079910756 -0.000000000049 -1111.35079911 18 1.106807250166e+03 -4.928785034921e+03 1.550771154273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26651147e+00 -9.33827910e-01 9.31210235e-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 17 8 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 1 1 0.000035584 0.000013126 -0.000003621 -0.001207761 0.016335114 -0.013274483 -0.002782839 -0.003063800 0.002768968 0.002434786 -0.002695556 0.001953046 0.000122980 -0.000199503 0.000182401 -0.000048542 0.000019394 0.000044001 -0.000061158 0.000019813 -0.000037631 -0.000024975 0.000011318 0.000013316 0.001200989 -0.010902106 0.008839584 0.000011109 -0.000153717 0.000605630 -0.000051936 -0.000057607 -0.000130851 0.000155385 0.000522651 -0.000336175 -0.000075657 -0.000182754 -0.000317529 -0.000095234 0.000075490 0.000004909 0.000240098 -0.000011556 -0.000012306 -0.000029909 0.000087564 -0.000069321 -0.000074963 -0.000074898 0.000016338 -0.000041569 -0.000018941 -0.000005240 0.000040777 0.000021994 -0.000032481 -0.000041513 0.000021776 0.000024288 0.000016794 0.000020050 -0.000022512 0.000006950 -0.000004689 0.000015359 -0.000353725 0.000147475 -0.000069905 0.000010585 -0.000023448 0.000018581 0.000010389 0.000009601 -0.000014703 -0.000021529 0.000024608 -0.000020502 0.000248672 0.000054407 -0.000058555 0.000375607 -0.000083222 -0.000004106 -0.000270751 0.000104559 0.000087235 -0.000020506 -0.000132054 -0.000309897 0.000255195 0.000094844 0.000153285 0.000034134 0.000010580 -0.000008134 0.000002536 0.000009488 0.000001010 0.016335114 0.002633501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.35337236142 -1111.35338355924 -0.000011197820 -1111.35338337737 0.000000181874 -1111.35338360051 -0.000000223137 -1111.35338360903 -0.000000008518 -1111.35338361019 -0.000000001166 -1111.35338361026 -0.000000000069 -1111.35338361027 -0.000000000011 -1111.35338361 8 1.106737382704e+03 -4.926822862777e+03 1.549812181745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698547 -18.733022 -14.044114 -14.027729 -10.034155 -9.962689 -9.960698 -9.942493 -9.930041 -9.909787 -9.908563 -9.907847 -9.901407 -9.897154 -9.893812 -9.883345 -9.177624 -7.003144 -6.989732 -6.989513 -0.963517 -0.872090 -0.846077 -0.801620 -0.751519 -0.721303 -0.707770 -0.668663 -0.658008 -0.632099 -0.597361 -0.569765 -0.547443 -0.542263 -0.529476 -0.505597 -0.474260 -0.439897 -0.428683 -0.418297 -0.412560 -0.396990 -0.387962 -0.382994 -0.376187 -0.374670 -0.373168 -0.359806 -0.356952 -0.347546 -0.334625 -0.325634 -0.323644 -0.314587 -0.305611 -0.302831 -0.296043 -0.291920 -0.264673 -0.262899 -0.218569 -0.215788 -0.215560 -0.191875 -0.042210 -0.036536 -0.015251 0.013283 0.022197 0.070056 0.086846 0.095144 0.098783 0.107728 0.109708 0.120032 0.123920 0.129321 0.134518 0.144177 0.149983 0.155862 0.159293 0.168549 0.172512 0.173134 0.180175 0.183354 0.186829 0.192054 0.204046 0.207250 0.214158 0.218233 0.228616 0.233277 0.245169 0.261902 0.270440 0.279356 0.284688 0.288847 0.290516 0.299435 0.312460 0.316050 0.330480 0.336694 0.341119 0.345038 0.351961 0.356504 0.363872 0.367246 0.375607 0.387465 0.393990 0.401475 0.412117 0.412865 0.414196 0.423136 0.428906 0.443219 0.461289 0.482857 0.491572 0.497934 0.519830 0.527622 0.537379 0.542579 0.565190 0.578601 0.611876 0.615070 0.631394 0.640985 0.673612 0.684209 0.692097 0.704367 0.721184 0.738795 0.782269 0.798036 0.807008 0.822293 0.856389 0.878279 0.890604 0.908873 0.929671 0.938716 0.947634 0.966085 0.983901 1.014283 1.030013 1.041395 1.054439 1.055887 1.079501 1.082191 1.087835 1.092132 1.109709 1.115332 1.131569 1.148808 1.170025 1.205412 1.209916 1.219634 1.235053 1.340587 1.363655 1.374758 1.424164 1.434325 1.507628 1.729899 5.885349 5.918148 5.931483 8.846532 22.288073 22.396203 22.495532 22.551122 22.579447 22.601105 22.620453 22.635638 22.649242 22.652844 22.702323 22.786830 31.477056 31.521115 41.560318 217.752268 137.016862 29.117578 22.044978 22.045793 15.960043 15.955961 15.956619 15.960121 15.955040 15.955689 15.955454 15.954914 15.958325 15.954050 15.956652 15.957528 21.398061 20.479403 20.497361 20.497101 2.325095 2.162887 1.911645 1.993224 2.234292 1.510558 1.589385 1.731648 1.578737 1.594158 1.612742 1.470852 1.500851 1.395273 1.627981 1.549080 1.571918 1.216819 1.266567 1.415788 1.119238 0.965441 1.506097 1.328721 1.210645 1.334381 1.214550 1.211758 2.132450 1.238879 1.183268 1.146018 1.464143 1.618489 1.394108 1.175047 1.399311 1.372298 2.379524 1.666652 1.959883 2.346740 1.602354 1.561666 1.626781 1.562577 2.679793 2.195896 1.293772 1.213954 1.095546 1.151477 1.753252 1.372441 1.853980 1.106971 1.195363 1.221627 0.991871 1.155892 1.339706 1.165342 1.378740 1.036139 1.239307 1.200028 1.562370 1.256019 1.183765 1.224366 1.571371 1.399164 1.198652 1.348919 1.472586 1.231581 1.286095 1.437371 1.378979 1.466284 1.495745 1.357083 1.525781 1.637485 1.477132 1.532998 1.476752 2.291584 1.752598 2.255420 1.969354 1.765800 1.598190 1.450205 1.923762 2.187386 1.798980 2.316586 1.707688 2.049884 1.723006 2.098192 2.343859 2.214377 1.901947 1.926627 2.681762 2.286029 2.340400 1.786118 2.327489 2.070714 2.487625 2.089929 2.839974 2.163006 2.208626 2.663615 2.330034 2.952550 2.596848 3.072317 2.644631 2.429092 2.979827 2.716712 2.642821 2.995236 2.766907 2.951380 2.933436 2.927889 2.914219 2.781357 2.973735 3.033187 2.995132 2.838534 2.647895 3.065460 2.558269 2.656160 2.915262 2.689584 2.731282 2.770940 2.673996 2.621139 2.675408 2.716587 2.796117 2.623676 3.164149 3.253250 2.870785 2.762952 2.760946 3.020791 3.263882 3.541227 3.771229 5.023100 16.518931 16.580613 16.513970 34.876920 57.409974 57.394304 57.415748 57.406886 57.408766 57.407171 57.396700 57.387338 57.394392 57.372221 57.396154 57.383618 80.071818 80.073396 105.845469 561.962417 1.106737382704D+03 PT2688.200S 2018-04-27T12:15:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O 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 H H -0.077160 -0.284458 -0.439352 -0.495038 -0.020672 -0.343383 -0.696336 -0.681743 0.284123 0.331734 0.263099 -0.353348 -0.201125 -0.783427 -0.221041 -0.271694 0.248356 0.200481 0.180016 0.218943 0.194620 0.235650 0.270643 0.218050 0.213332 0.223621 0.272834 0.313109 0.259960 0.190345 0.262582 0.231473 0.255810 0.00000 -9.96269 -9.96070 -9.94249 -9.93004 -9.90979 -9.90856 -9.90785 -9.90141 -9.89715 -9.89381 -9.88335 -9.17762 -7.00314 -6.98973 -6.98951 -0.96352 -0.87209 -0.84608 -0.80162 -0.75152 -0.72130 -0.70777 -0.66866 -0.65801 -0.63210 -0.59736 -0.56977 -0.54744 -0.54226 -0.52948 -0.50560 -0.47426 -0.43990 -0.42868 -0.41830 -0.41256 -0.39699 -0.38796 -0.38299 -0.37619 -0.37467 -0.37317 -0.35981 -0.35695 -0.34755 -0.33462 -0.32563 -0.32364 -0.31459 -0.30561 -0.30283 -0.29604 -0.29192 -0.26467 -0.26290 -0.21857 -0.21579 -0.21556 -0.19188 -0.04221 -0.03654 -0.01525 0.01328 0.02220 0.07006 0.08685 0.09514 0.09878 0.10773 0.10971 0.12003 0.12392 0.12932 0.13452 0.14418 0.14998 0.15586 0.15929 0.16855 0.17251 0.17313 0.18017 0.18335 0.18683 0.19205 0.20405 0.20725 0.21416 0.21823 0.22862 0.23328 0.24517 0.26190 0.27044 0.27936 0.28469 0.28885 0.29052 0.29944 0.31246 0.31605 0.33048 0.33669 0.34112 0.34504 0.35196 0.35650 0.36387 0.36725 0.37561 0.38746 0.39399 0.40148 0.41212 0.41286 0.41420 0.42314 0.42891 0.44322 0.46129 0.48286 0.49157 0.49793 0.51983 0.52762 0.53738 0.54258 0.56519 0.57860 0.61188 0.61507 0.63139 0.64099 0.67361 0.68421 0.69210 0.70437 0.72118 0.73879 0.78227 0.79804 0.80701 0.82229 0.85639 0.87828 0.89060 0.90887 0.92967 0.93872 0.94763 0.96608 0.98390 1.01428 1.03001 1.04139 1.05444 1.05589 1.07950 1.08219 1.08783 1.09213 1.10971 1.11533 1.13157 1.14881 1.17003 1.20541 1.20992 1.21963 1.23505 1.34059 1.36365 1.37476 1.42416 1.43432 1.50763 1.72990 5.88535 5.91815 5.93148 8.84653 22.28807 22.39620 22.49553 22.55112 22.57945 22.60110 22.62045 22.63564 22.64924 22.65284 22.70232 22.78683 31.47706 31.52111 41.56032 217.75227 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 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0.71931 0.73753 0.94675 0.89130 0.89938 0.29652 0.17037 0.17830 1.17441 0.81412 0.75462 0.54030 0.91205 0.87251 0.82167 -0.05120 0.16863 0.20971 1.17435 0.81412 0.75101 0.51684 0.94526 0.85388 0.82688 0.16236 0.07227 0.15218 0.50953 0.24182 0.51285 0.28546 0.51329 0.30641 0.50956 0.27159 0.51007 0.29543 0.50937 0.25439 0.49886 0.22960 0.51017 0.27198 0.51093 0.27536 0.50959 0.26722 0.49975 0.18705 0.50409 0.18325 0.50730 0.26365 0.50731 0.26366 0.50536 0.22750 0.51496 0.25380 0.51177 0.23265 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 Cl O 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 H H -0.085651 -0.293608 -0.438613 -0.506836 -0.018137 -0.346750 -0.694606 -0.681163 0.286755 0.345891 0.309540 -0.356513 -0.250878 -0.827909 -0.216817 -0.269141 0.248645 0.201689 0.180304 0.218851 0.194500 0.236243 0.271535 0.217852 0.213716 0.223188 0.313199 0.312667 0.229050 0.229026 0.267145 0.231242 0.255584 0.00000 -1.32687420e+00 -9.76479166e-01 8.79214962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3726 -2.4820 2.2347 4.7464 -103.1186 -102.6925 -102.3540 8.1642 -6.7327 -4.6335 -0.3969 0.0292 0.3677 8.1642 -6.7327 -4.6335 -147.7025 42.3634 -6.5410 -16.2312 40.9652 -15.4254 -19.4722 15.6289 -1.7433 -11.2725 -7046.7275 -832.7752 -723.3723 282.3578 -87.0983 200.9239 93.0402 8.9359 95.5117 -1313.9952 -1294.8029 -239.8771 -1.3556 -17.9722 80.9900 0 -1111.3533836 5.677E-9 1.019E-5 -0.2951037,0.0217155,0.2733882,6.0698575,-5.0055627,-3.4449223 C01 [X(C12H17Cl1N2O1)] -1.3268742 -0.9764792 0.879215 @ -0.000000531 0.000002813 -0.000002527 -0.000004627 0.000015524 -0.000007634 0.000026109 0.000020984 -0.000005979 -0.000037387 0.000014969 -0.000012467 -0.000015862 -0.000002644 0.000002683 0.000001704 0.000003386 -0.000003725 0.000008412 -0.000010818 0.000000539 -0.000002301 0.000004096 -0.000002348 0.000016382 -0.000047593 0.000030218 0.000003358 0.000020807 -0.000005126 0.000023612 -0.000015661 0.000005960 -0.000003217 -0.000000074 0.000002325 -0.000004274 -0.000009976 -0.000011189 0.000004567 -0.000004386 -0.000011674 0.000008172 0.000004995 0.000009647 -0.000008544 0.000012282 0.000000429 0.000001478 -0.000000314 0.000006032 -0.000001630 -0.000000499 -0.000000951 0.000000112 -0.000001948 -0.000004233 -0.000000917 -0.000005528 0.000004358 -0.000000935 -0.000007549 0.000001159 -0.000001231 -0.000006709 0.000006284 -0.000006538 -0.000007349 -0.000002713 0.000000577 0.000004184 -0.000004066 0.000000449 0.000004824 -0.000003579 0.000001232 0.000005642 0.000001121 0.000005326 -0.000001459 0.000001962 -0.000005388 0.000001704 0.000007744 -0.000004886 -0.000002786 0.000003835 0.000000150 -0.000000700 -0.000008208 -0.000004189 -0.000001218 -0.000007586 0.000000607 0.000005723 0.000006318 0.000000209 0.000005278 0.000003390 223.5941999999999 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000295469 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14801.inp" -scrdir="/scratch/" chk=000295469-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 000295469 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 35 16 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 (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| 0.000142 0.000038 0.037577 0.014080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.9198962323 202 464 202 64 64 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 33 33 33 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 0 223.5941999999999 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.129445 0.000000 7.536930 2.338132 0.000000 5.249597 2.371718 2.339943 0.000000 8.980062 2.876374 1.478960 3.740148 0.000000 9.765133 3.951049 2.500100 4.659402 1.552346 0.000000 9.740956 3.962175 2.484291 4.643705 1.545474 2.566279 0.000000 9.478514 3.881504 3.052128 4.651292 2.587842 1.542115 3.952347 0.000000 6.603735 1.267742 1.394775 1.413086 2.516910 3.574795 3.569576 3.673886 0.000000 4.135878 3.004708 3.713359 1.419949 5.039476 5.963380 5.950209 5.764215 2.547121 0.000000 2.818185 4.418514 4.740777 2.432707 6.169212 7.006231 6.985098 6.812955 3.791200 1.437767 0.000000 4.637767 2.894404 4.420607 2.488074 5.514142 6.489365 6.486555 6.157808 3.052573 1.419878 2.486452 0.000000 1.839769 5.357217 6.045541 3.706153 7.429727 8.286112 8.267729 7.983594 4.964076 2.423730 1.412104 2.798746 0.000000 3.163569 5.178381 4.786285 2.845355 6.264997 6.972639 6.941794 6.924451 4.237173 2.565528 1.517436 3.873784 2.575200 0.000000 4.089535 4.244944 5.816980 3.761170 6.921052 7.875079 7.871478 7.458003 4.458191 2.444735 2.855313 1.408419 2.414709 4.372684 0.000000 2.771733 5.332989 6.532702 4.260281 7.790196 8.701630 8.690712 8.301956 5.273691 2.841028 2.488109 2.456403 1.407557 3.885818 1.411462 0.000000 9.110122 2.339691 2.060441 3.902268 1.105247 2.178191 2.178468 2.779078 2.508728 5.017454 6.299698 5.201555 7.440896 6.649649 6.575401 7.599929 0.000000 10.823846 4.661882 3.435166 5.659348 2.166094 1.107992 2.726770 2.182712 4.475374 6.945147 8.043973 7.368577 9.306638 8.045544 8.753975 9.657061 2.539697 0.000000 9.784495 4.668631 2.763368 4.868215 2.184163 1.111059 2.819202 2.189537 4.021836 6.236871 7.103408 6.969733 8.448625 6.829998 8.347577 9.029382 3.091634 1.774105 0.000000 10.795380 4.648774 3.442626 5.645363 2.191833 2.811582 1.105052 4.225175 4.466367 6.922753 8.020500 7.341827 9.278282 8.027331 8.722688 9.625167 2.535932 2.512743 3.178328 0.000000 9.803733 4.708297 2.789758 4.895803 2.203136 2.837859 1.107766 4.301463 4.055185 6.265652 7.125930 7.004425 8.473003 6.843233 8.381512 9.058905 3.107720 3.079913 2.638348 1.785951 0.000000 9.410129 3.809255 2.726982 4.494101 2.194177 3.526661 1.103784 4.770990 3.500922 5.679607 6.713600 6.144443 7.928798 6.762715 7.475761 8.297159 2.513834 3.745548 3.828889 1.790617 1.793536 0.000000 7.369693 3.249136 1.022439 2.501641 2.146894 2.836575 2.792447 3.480186 2.108322 3.917444 4.674769 4.886422 6.058537 4.396104 6.229562 6.750348 2.979095 3.818192 2.682610 3.820178 2.681944 3.092309 0.000000 8.470557 3.543567 2.733671 3.873712 2.847394 2.196466 4.304364 1.105029 3.148586 4.920682 5.873050 5.416124 7.032017 5.966061 6.676828 7.415373 3.108720 3.107832 2.569194 4.815317 4.568814 4.993839 3.054386 0.000000 10.233077 4.966267 4.048172 5.604437 3.546513 2.197965 4.759250 1.105151 4.729632 6.695567 7.655408 7.122709 8.817373 7.670293 8.380717 9.174047 3.805466 2.539651 2.522444 4.908461 4.973399 5.677236 4.320480 1.788502 0.000000 9.703254 3.601431 3.450943 4.883473 2.861293 2.194998 4.258668 1.105240 3.767258 5.849977 7.033864 5.984932 8.097947 7.369536 7.242449 8.228358 2.603698 2.535432 3.112257 4.409200 4.843297 4.953969 4.116592 1.780962 1.789244 0.000000 5.205522 3.245182 2.443668 1.020843 3.922567 4.709767 4.684088 4.826735 2.082627 2.071665 2.526160 3.367828 3.928571 2.342856 4.516192 4.763425 4.345070 5.755632 4.680259 5.745925 4.699604 4.613919 2.167246 4.010560 5.686443 5.269325 0.000000 5.728552 2.150336 4.121394 2.718268 4.979373 5.981778 5.987707 5.648443 2.734013 2.168750 3.464754 1.090794 3.889397 4.733342 2.185687 3.450607 4.484695 6.760255 6.608301 6.735384 6.647170 5.658001 4.787510 5.055749 6.650343 5.320397 3.721917 0.000000 3.906659 5.146329 4.485766 2.842210 5.930998 6.762881 6.378945 6.961100 4.118266 2.897740 2.184853 4.238945 3.305535 1.108993 4.887591 4.534751 6.396655 7.792232 6.564796 7.481829 6.203869 6.118265 4.003332 6.105529 7.752622 7.450090 2.186721 4.982369 0.000000 3.905807 5.148416 4.488352 2.842952 5.936419 6.416186 6.733967 6.264295 4.120366 2.898862 2.185311 4.240357 3.305999 1.109022 4.889194 4.535909 6.406205 7.514933 6.193721 7.795208 6.575546 6.733464 4.011677 5.261317 6.904791 6.805343 2.186978 4.983635 1.797667 0.000000 2.562530 6.240215 5.872233 3.932562 7.349514 8.020575 7.987448 7.944031 5.331929 3.479568 2.169864 4.655634 2.685475 1.099922 4.882956 4.092152 7.749353 9.100243 7.822679 9.080220 7.833086 7.790663 5.431813 6.957116 8.640558 8.409634 3.432380 5.608264 1.775778 1.775728 0.000000 4.941885 4.665134 6.520337 4.650269 7.482875 8.443498 8.445575 7.966803 5.129014 3.435193 3.950400 2.167419 3.410268 5.467761 1.095087 2.170175 6.993931 9.247797 9.020639 9.214662 9.057291 8.021996 7.044851 7.264147 8.888992 7.610027 5.485790 2.515656 5.961963 5.963711 5.958973 0.000000 2.873450 6.347148 7.622734 5.352673 8.866483 9.773027 9.762582 9.327997 6.352017 3.933687 3.468310 3.452817 2.176855 4.751909 2.191389 1.092768 8.641845 10.721460 10.111288 10.687290 10.140927 9.341621 7.840530 8.435603 10.180672 9.218540 5.833371 4.365053 5.426350 5.427425 4.764825 2.521778 0.000000 C12H17ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:8,7,14,6,15,16,12,5,11,13,10,9,1,3,4,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:33ClO1NNCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s2s3s4;s4;s10;s10;s1s11;s11;s12;s13s15;s5;s6;s6;s7;s7;s7;s3;s8;s8;s8;s4;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0854808 0.1775007 0.1669056 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= 9045 NPrTT= 44937 LenC2= 7923 LenP2D= 25407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1110.94273734774 -1110.84531811749 0.097419230250 -1111.19229314656 -0.346975029073 -1111.17000565057 0.022287495990 -1111.29539627877 -0.125390628200 -1111.35195734046 -0.056561061689 -1111.35281040534 -0.000853064875 -1111.35321271333 -0.000402307996 -1111.35324320963 -0.000030496297 -1111.35324628580 -0.000003076169 -1111.35336662763 -0.000120341829 -1111.35336677088 -0.000000143248 -1111.35336673567 0.000000035203 -1111.35336690025 -0.000000164571 -1111.35336691729 -0.000000017048 -1111.35336691785 -0.000000000553 -1111.35336691790 -0.000000000059 -1111.35336691791 -0.000000000001 -1111.35336692 18 1.106737672297e+03 -4.926823497202e+03 1.549812561755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 3.80D+02 1.36D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 8.77D+01 2.36D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 2.94D-01 5.19D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.06D-04 1.16D-03. 59 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.81D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 2.82D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 1.05D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.060 -4.282 158.273 -6.973 -0.630 96.745 371.908 -0.619 321.931 -14.668 -5.780 139.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1789S 2018-04-27T12:27:40.000+02:00 -100.69853 -18.73302 -14.04411 -14.02772 -10.03416 -9.96268 -9.96069 -9.94250 -9.93004 -9.90979 -9.90855 -9.90784 -9.90141 -9.89714 -9.89381 -9.88334 -9.17761 -7.00313 -6.98972 -6.98950 -0.96352 -0.87209 -0.84607 -0.80161 -0.75151 -0.72130 -0.70777 -0.66866 -0.65801 -0.63210 -0.59736 -0.56977 -0.54744 -0.54226 -0.52947 -0.50559 -0.47426 -0.43989 -0.42868 -0.41829 -0.41256 -0.39699 -0.38796 -0.38299 -0.37618 -0.37467 -0.37317 -0.35980 -0.35695 -0.34755 -0.33462 -0.32564 -0.32364 -0.31458 -0.30561 -0.30283 -0.29604 -0.29192 -0.26467 -0.26289 -0.21857 -0.21579 -0.21556 -0.19187 -0.04221 -0.03653 -0.01524 0.01328 0.02220 0.07006 0.08684 0.09514 0.09879 0.10772 0.10971 0.12003 0.12392 0.12933 0.13453 0.14418 0.14999 0.15586 0.15929 0.16855 0.17252 0.17315 0.18017 0.18335 0.18683 0.19205 0.20404 0.20724 0.21416 0.21824 0.22859 0.23328 0.24516 0.26189 0.27045 0.27937 0.28470 0.28890 0.29052 0.29940 0.31247 0.31605 0.33050 0.33669 0.34109 0.34505 0.35195 0.35651 0.36388 0.36726 0.37562 0.38746 0.39401 0.40146 0.41227 0.41287 0.41421 0.42314 0.42890 0.44323 0.46124 0.48284 0.49158 0.49795 0.51983 0.52761 0.53737 0.54259 0.56521 0.57860 0.61188 0.61508 0.63139 0.64099 0.67359 0.68422 0.69210 0.70437 0.72120 0.73881 0.78229 0.79803 0.80700 0.82229 0.85639 0.87830 0.89061 0.90888 0.92967 0.93872 0.94764 0.96609 0.98391 1.01430 1.03001 1.04142 1.05445 1.05590 1.07949 1.08220 1.08785 1.09212 1.10970 1.11533 1.13157 1.14881 1.17003 1.20541 1.20989 1.21965 1.23505 1.34059 1.36366 1.37473 1.42417 1.43430 1.50765 1.72988 5.88537 5.91817 5.93150 8.84656 22.28808 22.39620 22.49553 22.55113 22.57945 22.60110 22.62045 22.63563 22.64925 22.65284 22.70233 22.78684 31.47706 31.52112 41.56032 217.75228 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 Cl O 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 H H -0.085638 -0.293558 -0.438530 -0.506703 -0.018273 -0.346602 -0.694596 -0.681148 0.286535 0.345941 0.309309 -0.356330 -0.250817 -0.827807 -0.216866 -0.269125 0.248658 0.201662 0.180262 0.218865 0.194494 0.236255 0.271529 0.217843 0.213713 0.223163 0.313189 0.312565 0.229041 0.229020 0.267120 0.231246 0.255580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C C C C C C C C -0.085638 -0.293558 -0.167000 -0.193514 0.230385 0.035322 -0.044981 -0.026429 0.286535 0.345941 0.309309 -0.043764 -0.250817 -0.102626 0.014381 -0.013545 0.00000 1.25753624e+00 -1.38034893e+00 -2.60456110e-02 2.37060262e+02 -4.28204607e+00 1.58273451e+02 -6.97260996e+00 -6.30298660e-01 9.67448506e+01 -6.1759 0.0007 0.0017 0.0018 3.1885 5.9393 18.8500 27.5003 48.1212 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8069 27.4558 48.1196 70.3138 80.8846 108.5431 120.6787 180.6654 183.2631 196.8756 207.8328 216.9303 237.1876 250.0380 283.1843 289.8089 317.0742 350.5816 366.0070 396.9112 442.6506 475.9957 491.9753 500.2358 542.7122 557.4520 590.4762 627.9337 702.5537 716.0067 747.5243 772.4217 787.8952 795.6606 819.9987 855.6436 908.7878 916.3457 969.5320 987.7341 988.0422 999.7344 1022.9476 1039.3586 1057.2597 1070.2879 1117.0398 1139.6352 1150.4565 1172.2233 1195.0811 1205.3391 1216.5561 1260.8895 1296.6075 1300.3271 1336.2597 1342.2926 1359.9116 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