Gaussian 09 GINC-KIMIK2073 CBGUSER 000118519 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.16339999999997 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5010.inp" -scrdir="/scratch/" chk=000118519.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118519 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 32 16 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 1 1 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5011 1.6853 1.6845 1.4665 1.4658 1.4657 1.4659 1.5192 1.0953 1.0967 1.5193 1.0955 1.0982 1.5192 1.0961 1.0973 1.5193 1.0943 1.0972 1.0949 1.0939 1.0963 1.0955 1.094 1.096 1.0943 1.0954 1.096 1.0948 1.0957 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 9 9 13 3 3 3 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 6 6 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.1153 114.2497 99.7389 117.6558 117.8658 109.2305 118.0378 117.0081 109.2031 111.1835 112.1065 110.8854 110.5054 108.3337 103.5155 111.1737 113.7199 108.4247 111.6491 106.0379 105.3164 111.1938 110.8322 111.256 106.7178 110.2164 106.4221 111.181 111.3274 111.2648 105.856 108.9207 108.0875 112.5886 112.9054 109.0973 108.8279 106.8089 106.2433 111.7647 112.722 109.4386 108.952 107.1555 106.5275 112.6401 111.7989 109.4115 109.1202 106.3655 107.2215 112.8677 111.8488 109.3367 109.1164 106.3323 107.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 7 7 7 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 4 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 9 9 9 9 9 9 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 5 6 5 6 7 8 7 8 9 13 14 9 13 14 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -177.7626 -43.5211 60.0022 -165.7563 -62.1503 71.4573 59.9891 -166.4034 77.8859 -157.8571 -42.7076 -59.9881 64.2689 179.4184 162.2171 -70.746 46.0288 -60.009 67.0279 -176.1972 -163.0963 -44.5643 73.6378 59.992 178.524 -63.2739 42.5984 160.3634 -78.9999 -179.9924 -62.2273 58.4093 -51.106 72.6217 -169.4972 -176.2645 -52.5368 65.3443 70.9806 -165.2917 -47.4106 -47.0785 76.0366 -165.6144 -175.2395 -52.1244 66.2246 70.5679 -166.3169 -47.9679 -75.7802 47.5211 166.1425 163.2406 -73.4581 45.1634 48.0789 171.3802 -69.9983 -71.6889 51.8178 170.1834 167.278 -69.2153 49.1503 51.2671 174.7738 -66.8606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 6459 LenP2D= 20961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.43D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00338 0.00511 0.00514 0.00585 0.00658 0.00777 0.00842 0.01306 0.01470 0.02261 0.02898 0.03820 0.04168 0.04449 0.04534 0.05385 0.05470 0.05528 0.05552 0.05556 0.05587 0.05606 0.05677 0.05730 0.05738 0.05764 0.05776 0.09080 0.09177 0.09560 0.10239 0.12352 0.12538 0.12890 0.13134 0.13408 0.14604 0.15455 0.15903 0.15949 0.15984 0.16000 0.16001 0.16007 0.16012 0.16032 0.16064 0.16068 0.16151 0.17159 0.17597 0.19075 0.19298 0.21238 0.21739 0.22014 0.22897 0.24077 0.29256 0.30439 0.30543 0.30684 0.31236 0.33179 0.33881 0.33995 0.34026 0.34081 0.34108 0.34122 0.34133 0.34145 0.34161 0.34190 0.34195 0.34223 0.34250 0.34263 0.34304 0.34340 0.34350 0.34378 0.34448 0.34796 0.36318 0.36720 0.37155 0.40159 0.53666 RFO step: Lambda=-8.34612623D-08. 1 2 0.00114870 0.00000081 0.00000055 0.00000007 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 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 3.12020 3.63382 3.60022 2.81123 2.80230 2.82627 2.83435 2.92615 2.09416 2.08996 2.91572 2.10211 2.09402 2.91309 2.08732 2.10071 2.90670 2.09169 2.10489 2.08913 2.08748 2.08943 2.08577 2.08920 2.08999 2.08890 2.08563 2.08981 2.08718 2.08631 2.08838 1.77933 1.94615 1.60006 1.92026 1.94720 2.06814 1.94049 1.90638 1.97446 2.04506 1.85153 1.85861 1.91542 1.92632 1.85657 1.92070 1.96960 1.85846 1.92049 1.91389 1.87879 1.92618 1.86377 1.94338 1.90552 1.93462 1.88826 1.96783 1.84036 1.94907 1.90362 1.93566 1.86116 1.93974 1.95499 1.91784 1.88685 1.88344 1.87848 1.92527 1.95175 1.91875 1.88762 1.89624 1.88277 1.95897 1.92319 1.91663 1.88836 1.87941 1.89567 1.95594 1.92510 1.92068 1.88898 1.87823 1.89315 -2.87894 -0.54660 1.44249 -2.50836 -0.69531 1.49580 1.11182 -2.98025 1.27379 -2.86429 -0.89141 -0.99538 1.14972 3.12260 2.59134 -1.53925 0.51827 -1.43502 0.71758 2.77511 -2.68241 -0.61328 1.44451 1.44813 -2.76592 -0.70813 1.14021 -3.06765 -1.05299 -2.97163 -0.89631 1.11835 -1.05013 1.06256 -3.13361 3.12107 -1.04942 1.03759 1.08040 -3.09009 -1.00308 -0.99871 1.10273 -3.08953 3.10343 -1.07831 1.01261 1.04004 3.14148 -1.05078 -1.08174 1.02403 3.11149 -3.12519 -1.01942 1.06805 1.07959 -3.09783 -1.01036 -1.16318 0.94266 3.03078 3.08189 -1.09544 0.99267 1.03725 -3.14008 -1.05197 -0.00001 -0.00013 0.00006 0.00004 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00057 -0.00037 -0.00035 0.00083 0.00075 0.00064 0.00056 0.00062 0.00090 0.00067 0.00053 0.00081 0.00057 -0.00012 -0.00009 -0.00007 -0.00010 -0.00007 -0.00005 0.00007 0.00005 -0.00007 0.00013 0.00011 -0.00001 0.00030 0.00021 0.00029 0.00005 -0.00004 0.00004 -0.00028 -0.00002 -0.00018 -0.00052 -0.00026 -0.00042 -0.00036 -0.00011 -0.00027 -0.00054 -0.00065 -0.00060 -0.00051 -0.00061 -0.00057 -0.00054 -0.00064 -0.00060 0.00049 0.00060 0.00053 0.00045 0.00057 0.00050 0.00050 0.00062 0.00055 -0.00006 -0.00005 -0.00001 0.00010 0.00010 0.00014 0.00000 0.00000 0.00004 -0.00006 -0.00052 0.00006 0.00000 0.00004 0.00006 0.00007 -0.00003 -0.00003 0.00000 0.00007 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00011 0.00013 0.00022 0.00012 -0.00008 -0.00003 0.00003 0.00010 -0.00018 -0.00008 0.00000 0.00007 0.00015 0.00005 0.00004 -0.00008 -0.00009 0.00006 -0.00001 0.00007 -0.00002 -0.00001 0.00004 0.00005 0.00004 -0.00011 -0.00001 0.00019 0.00000 -0.00002 -0.00005 -0.00011 0.00001 0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00009 0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00008 0.00009 0.00007 -0.00007 0.00001 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00093 -0.00073 -0.00084 -0.00064 0.00018 0.00032 0.00018 0.00031 0.00011 0.00001 0.00003 -0.00023 -0.00032 -0.00030 -0.00006 -0.00001 -0.00002 0.00032 0.00037 0.00036 0.00003 0.00008 -0.00003 -0.00006 -0.00002 -0.00013 0.00007 0.00017 0.00015 0.00013 0.00023 0.00020 -0.00014 -0.00017 -0.00014 0.00004 0.00001 0.00004 -0.00015 -0.00018 -0.00015 -0.00050 -0.00046 -0.00052 -0.00047 -0.00043 -0.00049 -0.00059 -0.00055 -0.00060 0.00046 0.00039 0.00046 0.00045 0.00038 0.00045 0.00053 0.00045 0.00052 0.00008 0.00004 0.00005 -0.00014 -0.00018 -0.00017 0.00003 -0.00001 0.00001 0.00015 -0.00099 0.00011 0.00018 0.00006 0.00012 -0.00004 -0.00021 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00016 -0.00029 0.00002 0.00017 0.00024 -0.00010 -0.00029 0.00012 0.00013 0.00003 -0.00008 -0.00015 0.00018 0.00010 -0.00010 -0.00003 -0.00011 -0.00003 0.00014 -0.00004 0.00008 0.00003 0.00002 -0.00005 -0.00001 0.00017 -0.00018 -0.00008 0.00009 0.00009 -0.00001 -0.00005 -0.00003 0.00014 0.00022 -0.00018 -0.00002 -0.00006 -0.00012 0.00000 0.00002 0.00009 -0.00006 0.00001 -0.00006 0.00006 0.00002 -0.00006 -0.00001 -0.00004 0.00002 -0.00007 -0.00006 0.00008 0.00004 -0.00002 0.00003 -0.00152 -0.00131 -0.00121 -0.00099 0.00102 0.00107 0.00082 0.00087 0.00073 0.00092 0.00070 0.00030 0.00049 0.00027 -0.00018 -0.00010 -0.00009 0.00022 0.00030 0.00031 0.00011 0.00013 -0.00011 0.00007 0.00009 -0.00014 0.00037 0.00037 0.00043 0.00018 0.00019 0.00025 -0.00042 -0.00019 -0.00032 -0.00048 -0.00025 -0.00038 -0.00052 -0.00029 -0.00042 -0.00105 -0.00111 -0.00112 -0.00098 -0.00105 -0.00105 -0.00113 -0.00120 -0.00120 0.00095 0.00099 0.00099 0.00090 0.00095 0.00094 0.00103 0.00107 0.00107 0.00002 -0.00002 0.00004 -0.00004 -0.00008 -0.00002 0.00003 0.00000 0.00005 3.12035 3.63284 3.60033 2.81141 2.80236 2.82639 2.83431 2.92595 2.09417 2.09001 2.91572 2.10211 2.09403 2.91306 2.08732 2.10071 2.90676 2.09169 2.10489 2.08914 2.08750 2.08949 2.08577 2.08921 2.09000 2.08890 2.08563 2.08984 2.08720 2.08631 2.08840 1.77917 1.94586 1.60008 1.92043 1.94744 2.06803 1.94021 1.90651 1.97458 2.04509 1.85145 1.85846 1.91560 1.92642 1.85647 1.92067 1.96949 1.85843 1.92062 1.91384 1.87887 1.92622 1.86380 1.94333 1.90552 1.93479 1.88808 1.96776 1.84045 1.94916 1.90361 1.93561 1.86113 1.93989 1.95521 1.91766 1.88683 1.88338 1.87836 1.92527 1.95176 1.91883 1.88756 1.89626 1.88271 1.95904 1.92320 1.91657 1.88835 1.87938 1.89568 1.95588 1.92505 1.92076 1.88902 1.87820 1.89318 -2.88047 -0.54791 1.44128 -2.50935 -0.69429 1.49687 1.11264 -2.97938 1.27452 -2.86337 -0.89071 -0.99508 1.15021 3.12287 2.59116 -1.53935 0.51818 -1.43479 0.71788 2.77542 -2.68231 -0.61315 1.44440 1.44820 -2.76583 -0.70828 1.14058 -3.06727 -1.05256 -2.97145 -0.89612 1.11860 -1.05055 1.06237 -3.13393 3.12059 -1.04968 1.03721 1.07988 -3.09038 -1.00350 -0.99976 1.10162 -3.09065 3.10245 -1.07936 1.01156 1.03891 3.14029 -1.05198 -1.08079 1.02502 3.11248 -3.12428 -1.01847 1.06899 1.08062 -3.09676 -1.00929 -1.16317 0.94265 3.03081 3.08185 -1.09552 0.99265 1.03728 -3.14009 -1.05192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000015 0.004507 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638305e-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 1 1 1 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 7 8 9 13 14 10 15 16 11 17 18 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.6511 1.9229 1.9052 1.4876 1.4829 1.4956 1.4999 1.5485 1.1082 1.106 1.5429 1.1124 1.1081 1.5415 1.1046 1.1116 1.5382 1.1069 1.1139 1.1055 1.1046 1.1057 1.1037 1.1056 1.106 1.1054 1.1037 1.1059 1.1045 1.104 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 9 9 13 3 3 3 10 10 15 4 4 4 11 11 17 4 4 4 12 12 19 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 1 1 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 5 6 6 7 8 8 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.948 111.5063 91.6767 110.0227 111.5662 118.4954 111.1821 109.2278 113.128 117.1733 106.0851 106.4903 109.7454 110.3703 106.3738 110.0477 112.8498 106.4821 110.0357 109.6577 107.6468 110.3623 106.7864 111.3474 109.1785 110.8456 108.1895 112.7486 105.4448 111.6738 109.0694 110.9052 106.6367 111.1392 112.0127 109.8839 108.1086 107.9131 107.6289 110.3098 111.8268 109.9362 108.1528 108.6468 107.8747 112.2409 110.1904 109.8147 108.195 107.6825 108.6138 112.0674 110.3003 110.0467 108.2304 107.6144 108.4697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 7 7 7 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 4 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 9 9 9 9 9 9 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 5 6 5 6 7 8 7 8 9 13 14 9 13 14 10 15 16 10 15 16 11 17 18 11 17 18 12 19 20 12 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -164.9513 -31.3181 82.6484 -143.7184 -39.8384 85.7031 63.7029 -170.7557 72.9829 -164.1118 -51.0742 -57.0312 65.8741 178.9117 148.4726 -88.1925 29.6949 -82.2203 41.1145 159.002 -153.6909 -35.1384 82.7643 82.9718 -158.4757 -40.5729 65.3294 -175.7633 -60.3322 -170.2618 -51.3545 64.0766 -60.1682 60.8804 -179.5426 178.8239 -60.1276 59.4495 61.9021 -177.0493 -57.4723 -57.2219 63.1821 -177.0171 177.8136 -61.7824 58.0184 59.5899 179.9938 -60.2054 -61.9792 58.6723 178.2753 -179.06 -58.4085 61.1946 61.8559 -177.4926 -57.8896 -66.6456 54.0107 173.6507 176.5795 -62.7642 56.8758 59.4302 -179.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.16339999999997 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501132 0.000000 1.685261 2.675954 0.000000 1.684498 2.677320 2.576442 0.000000 2.699113 3.999710 1.466546 3.051986 0.000000 2.701468 3.143901 1.465812 3.956871 2.390698 0.000000 2.703152 3.291312 3.057915 1.465728 3.579694 4.349920 0.000000 2.688696 3.353136 3.952989 1.465896 4.346862 5.274281 2.389694 0.000000 3.342874 4.630114 2.463535 4.018195 1.519222 2.864002 4.880216 5.072419 0.000000 4.012405 4.464930 2.462874 4.945974 2.863821 1.519323 4.996741 6.371303 3.478264 0.000000 4.015601 4.757698 4.250452 2.463031 4.336426 5.615253 1.519239 2.863056 5.621604 6.083994 0.000000 2.976002 3.699097 4.384689 2.463070 4.659529 5.565317 3.752299 1.519348 4.927109 6.835459 4.261388 0.000000 3.625623 4.791618 2.135315 3.843994 1.095340 2.702355 4.021901 5.200372 2.161858 2.545756 4.625898 5.666661 0.000000 2.828171 4.253830 2.121386 2.568603 1.096702 3.358361 3.110818 3.722805 2.135172 3.859707 3.565359 4.125190 1.721631 0.000000 3.081991 3.561502 2.154199 4.509233 2.747561 1.095481 5.161742 5.696369 2.598474 2.176345 6.401606 5.699526 3.187385 3.751369 0.000000 2.812988 2.686455 2.091002 4.178869 3.339710 1.098229 4.465014 5.408797 3.877420 2.106279 5.871805 5.762498 3.678460 4.188347 1.744068 0.000000 2.845724 3.452043 2.582536 2.119569 3.104503 3.734679 1.096123 3.356519 4.552160 4.119564 2.113678 4.574555 3.307959 2.859003 4.666301 3.907993 0.000000 3.074200 3.145833 3.670210 2.125731 4.472532 4.778995 1.097345 2.681650 5.739826 5.474233 2.159737 4.089085 4.919763 4.133227 5.624264 4.639989 1.756633 0.000000 3.617187 4.397267 4.641279 2.124422 4.771517 6.049058 2.672785 1.094298 5.539643 7.010038 2.512928 2.101054 5.521920 3.944985 6.505434 6.284154 3.673410 3.087058 0.000000 3.102068 3.264210 4.498718 2.125889 5.148014 5.701789 2.642356 1.097217 5.940205 6.824769 3.226655 2.143226 5.968299 4.633897 6.183215 5.628710 3.663586 2.462804 1.773957 0.000000 2.997851 4.248713 2.693612 3.822807 2.187412 3.160652 4.945750 4.652110 1.094921 4.142230 5.764988 4.226744 3.089174 2.576805 2.723930 3.996914 4.830074 5.721792 5.213876 5.498219 0.000000 3.947820 5.023985 2.861391 4.876006 2.190536 2.682037 5.647378 6.001519 1.093945 3.078235 6.497704 5.848824 2.496624 3.061446 2.166995 3.711234 5.182808 6.432510 6.545341 6.792799 1.780079 0.000000 4.217919 5.597041 3.395076 4.585334 2.144686 3.898905 5.417898 5.522912 1.096281 4.298293 5.900139 5.326531 2.520670 2.374530 3.652730 4.939935 5.127977 6.376270 5.806140 6.491479 1.759236 1.751988 0.000000 4.170135 4.567674 2.652598 4.805345 3.099328 2.177796 4.537441 6.261217 4.091193 1.095504 5.540369 6.957765 2.615648 3.899847 3.092569 2.530382 3.540019 4.965662 6.818508 6.650264 4.790268 3.906278 4.831629 0.000000 4.528060 5.237875 2.885877 5.340243 2.715897 2.188392 5.473584 6.757380 3.087322 1.093953 6.383665 7.132392 2.159895 3.720386 2.509416 3.040257 4.602828 6.111802 7.296640 7.350819 3.949295 2.560395 3.705467 1.781940 0.000000 4.787051 4.984318 3.390952 5.873537 3.912687 2.148960 5.910307 7.268667 4.334235 1.096043 7.066634 7.688982 3.611084 4.934884 2.548029 2.346615 5.034186 6.264579 7.973550 7.638172 4.922993 3.740468 5.171529 1.763458 1.755058 0.000000 4.523795 5.133407 5.074459 2.883099 5.226679 6.458244 2.187573 2.711342 6.403162 7.057930 1.094289 4.118196 5.626258 4.405128 7.193096 6.637315 3.039918 2.464073 2.118958 2.880519 6.403390 7.331226 6.664455 6.548360 7.394148 8.021636 0.000000 4.179779 5.203542 4.231390 2.656368 3.947614 5.643171 2.178090 3.104931 5.127505 6.057759 1.095431 4.259056 4.201272 3.012336 6.333311 6.092795 2.559715 3.078962 2.602289 3.767706 5.335958 6.064692 5.223245 5.604620 6.171409 7.107293 1.784018 0.000000 4.792972 5.412483 4.780329 3.391718 4.871509 6.028043 2.148526 3.910167 6.269189 6.262483 1.096023 5.340140 4.938204 4.195676 6.917862 6.247107 2.339895 2.553548 3.575246 4.139242 6.550927 7.061660 6.538388 5.554146 6.574841 7.203539 1.753458 1.764131 0.000000 2.764080 3.167854 4.338959 2.853498 4.856968 5.304647 4.175447 2.190863 4.998158 6.700570 4.977003 1.094824 5.912820 4.556359 5.334802 5.362287 4.904390 4.353248 3.038414 2.465232 4.177808 5.782414 5.559778 6.923282 7.089494 7.441837 4.901236 5.086925 6.010133 0.000000 3.101659 4.156465 4.212172 2.686958 4.167453 5.396630 4.060882 2.179019 4.218358 6.603859 4.466621 1.095714 5.181111 3.589225 5.420615 5.790611 4.729896 4.636662 2.517574 3.070127 3.505580 5.192523 4.464750 6.814145 6.738632 7.501961 4.487281 4.198350 5.548067 1.784641 0.000000 4.051018 4.636802 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2.479590 4.879081 3.271719 1.542933 4.545837 6.323431 4.104592 0.000000 4.153025 4.746241 4.091589 2.493511 4.601120 5.181660 1.541540 3.220806 6.058718 5.340674 0.000000 3.244632 4.378091 4.680025 2.529774 4.785966 5.951411 3.865667 1.538158 5.288814 7.092129 4.473332 0.000000 3.757148 4.862747 2.086785 4.047710 1.108184 2.821111 4.378731 5.421621 2.187518 2.986225 4.764867 5.711550 0.000000 2.834181 4.330361 2.090513 2.796982 1.105959 3.447039 3.623170 3.946585 2.193871 4.152796 4.052014 4.019430 1.772632 0.000000 3.317615 3.504396 2.171995 4.768537 2.762118 1.112389 5.060912 6.013889 2.798121 2.189545 6.167056 6.385945 3.072389 3.782997 0.000000 2.701194 2.183679 2.087907 4.013176 3.423098 1.108109 3.968759 5.198883 4.015760 2.181481 5.265285 5.926817 3.833822 4.161950 1.792390 0.000000 2.732499 2.964113 2.418727 2.100254 3.493842 3.184161 1.104561 3.393017 4.881571 3.479404 2.171436 4.621536 3.767203 3.447644 4.236385 3.125241 0.000000 3.235052 3.141562 3.857874 2.164025 4.913926 4.632572 1.111648 2.646143 6.166922 5.135756 2.198116 4.153674 5.384557 4.634013 5.619710 4.258123 1.795108 0.000000 3.750809 4.525714 4.827931 2.087827 5.227660 6.090504 2.621367 1.106873 6.242940 6.882172 2.807946 2.168776 5.893484 4.444888 6.842606 5.987080 3.676045 2.739908 0.000000 2.984777 3.302737 4.569497 2.173547 5.302342 5.568770 2.821676 1.113859 6.114860 6.597096 3.779909 2.197566 6.141868 4.795588 6.243361 5.195549 3.665379 2.526023 1.780958 0.000000 3.067915 4.334052 2.890617 4.263269 2.203313 3.526888 5.353122 5.084842 1.105521 4.740767 6.251392 4.692004 3.113066 2.563181 3.127818 4.125903 5.075156 6.096370 5.952760 5.629461 0.000000 3.964589 4.896982 2.908723 5.190398 2.213636 2.941041 5.908778 6.319747 1.104649 3.772061 6.747050 6.223102 2.556105 3.123319 2.242385 3.821581 5.314890 6.705699 7.118018 6.837434 1.789295 0.000000 4.365751 5.717249 3.516382 5.087397 2.187432 4.181447 6.011162 6.067009 1.105681 4.920372 6.553356 5.704067 2.520213 2.516036 3.806448 5.083317 5.656803 6.944748 6.726534 6.814061 1.787913 1.783977 0.000000 4.223058 4.146412 2.716058 4.587809 3.664869 2.186570 3.939929 6.025914 4.786183 1.103740 4.610034 6.991120 3.360258 4.327718 3.106208 2.520196 2.839001 4.474092 6.448206 6.274222 5.379663 4.647998 5.577075 0.000000 4.656819 4.990486 2.786921 5.261306 3.056061 2.207109 5.030031 6.745189 3.835600 1.105555 5.598250 7.392083 2.438520 3.959734 2.565903 3.114152 4.019652 5.781050 7.246867 7.173696 4.678155 3.487491 4.451489 1.789088 0.000000 4.922131 4.657595 3.436778 5.835382 4.251588 2.183466 5.452762 7.233969 4.860851 1.105974 6.309279 8.015210 3.975972 5.194437 2.513454 2.519658 4.370392 5.909006 7.833248 7.399168 5.455631 4.322595 5.692642 1.794999 1.787742 0.000000 4.650937 5.303707 4.917533 2.795886 5.323624 6.100642 2.210927 2.991945 6.692528 6.388515 1.105399 4.177632 5.588628 4.611456 7.041937 6.137293 3.108886 2.582988 2.235281 3.574388 6.767904 7.480144 7.120812 5.692942 6.641080 7.364380 0.000000 4.284211 5.149382 3.863669 2.737927 4.046235 5.046254 2.183766 3.667736 5.524298 5.111867 1.103666 4.652214 4.056626 3.433182 5.956386 5.360537 2.500368 3.110588 3.334223 4.434674 5.854404 6.247546 5.878814 4.480833 5.153869 6.151905 1.789379 0.000000 4.936822 5.263419 4.696563 3.450037 5.331208 5.569661 2.180613 4.177371 6.841619 5.471464 1.105880 5.518098 5.343155 4.921961 6.624952 5.592647 2.513947 2.521499 3.729350 4.563511 7.116433 7.424923 7.367866 4.577405 5.769049 6.348302 1.785354 1.794491 0.000000 2.869166 3.977252 4.472881 2.873153 4.601026 5.604013 4.295069 2.205074 4.831334 6.901504 5.164001 1.104488 5.634369 4.018250 5.881967 5.542587 4.862728 4.562329 3.104497 2.563630 4.062755 5.689035 5.322672 6.951221 7.238816 7.748678 5.041637 5.311545 6.187346 0.000000 3.608730 4.992649 4.665523 2.749182 4.446263 6.053200 4.101479 2.182460 4.940166 7.096751 4.437195 1.104026 5.288823 3.524901 6.450838 6.225924 4.798226 4.630459 2.527121 3.112204 4.461418 5.968916 5.163417 7.028500 7.232008 8.087774 4.150396 4.364093 5.535000 1.789331 0.000000 4.246858 5.199617 5.765466 3.475659 5.886045 7.007898 4.661106 2.180045 6.341192 8.154414 5.149887 1.105122 6.801941 5.092220 7.442174 6.912088 5.522411 4.779574 2.485411 2.538853 5.688550 7.278946 6.709881 8.011797 8.481473 9.062868 4.652400 5.424570 6.151668 1.783232 1.792546 0.000000 0.9366852 0.5291795 0.4722651 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= 166 166 166 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 32696 LenC2= 6442 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.31D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -898.209199666398 -897.968432754902 0.240766911496 -898.318005956458 -0.349573201556 -897.733840137550 0.584165818908 -898.695293824561 -0.961453687011 -898.704134649293 -0.008840824731 -898.706744029402 -0.002609380110 -898.706806083932 -0.000062054530 -898.706830243083 -0.000024159151 -898.706834790446 -0.000004547364 -898.706836384209 -0.000001593763 -898.706854261120 -0.000017876911 -898.706854515128 -0.000000254008 -898.706854348760 0.000000166368 -898.706854552488 -0.000000203728 -898.706854557780 -0.000000005292 -898.706854557828 -0.000000000048 -898.706854557841 -0.000000000013 -898.706854557848 -0.000000000007 -898.706854558 19 8.965089171042e+02 -4.014943330862e+03 1.268082958331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12569053e-02 -7.19219671e-01 -1.27140700e+00 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 16 8 7 7 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 1 1 1 -0.014913377 0.099600076 -0.120215866 0.004386342 0.007889610 0.137393870 0.057797257 -0.062214714 -0.007477436 -0.038069101 -0.061030225 -0.015298960 -0.018596736 0.003897103 -0.012669420 -0.006037112 -0.003816989 0.031488174 0.007056933 -0.016049743 0.001075941 0.003188398 0.024388425 -0.007998345 0.006196185 0.002867092 -0.018681808 0.010502346 -0.001794310 0.000055865 -0.005753199 -0.010348486 0.000453093 -0.007409323 0.012913009 -0.002109126 0.005363667 -0.004107365 0.006595418 -0.008450495 0.000798451 0.003332721 0.003917179 0.007374924 -0.006788254 -0.004774041 0.002711695 0.004997299 0.008852924 0.004385362 0.000445633 -0.004791337 0.000298345 0.009018265 0.002388129 -0.009633056 -0.001645815 -0.005028553 -0.002347859 0.009239068 -0.003543110 0.004363341 0.002983095 0.005777139 0.002248930 0.002434139 0.000471722 -0.000360887 -0.007557286 -0.004427931 -0.003436880 0.000799024 0.002084532 -0.002171288 -0.006498661 0.005490835 0.001881463 0.003831280 -0.006003130 0.001244897 -0.001468297 0.001756703 0.002299037 -0.005547054 0.000644259 -0.006587114 0.001997950 0.004274178 0.003497451 0.002408521 0.004318675 -0.000650813 -0.003392518 -0.006669954 0.001890518 -0.001200511 0.137393870 0.025192005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.779037818715 -898.779054750637 -0.000016931922 -898.779053827286 0.000000923351 -898.779054785475 -0.000000958188 -898.779054852654 -0.000000067179 -898.779054864901 -0.000000012248 -898.779054866214 -0.000000001313 -898.779054866335 -0.000000000120 -898.779054866348 -0.000000000014 -898.779054866 9 8.950520181003e+02 -3.940553085307e+03 1.232166339220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.199693 -18.741050 -14.015495 -14.012978 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74129 1.22696 0.98265 1.00225 1.15989 0.78189 1.79365 1.79839 1.79447 0.21161 0.21090 0.20983 0.63332 0.69549 0.66219 0.45654 0.60155 0.27292 1.13285 0.85896 0.97643 1.02407 1.17160 1.23405 0.85167 0.50824 0.52825 0.31021 1.15975 0.83056 0.84887 0.83871 0.92661 1.06247 0.90679 0.22282 0.42831 0.11285 1.15986 0.83038 0.85675 0.87603 0.87578 0.87522 1.11745 0.16275 0.15714 0.42934 1.17434 0.81428 0.73440 0.61343 0.94727 0.90568 0.77114 0.18430 0.13796 0.07266 1.17431 0.81429 0.73206 0.61665 0.82318 0.90017 0.91085 0.07761 0.12358 0.15858 1.17433 0.81425 0.73421 0.61111 0.96749 0.78188 0.87796 0.18741 0.02415 0.12384 1.17435 0.81428 0.73315 0.61658 0.79672 0.89953 0.92597 0.08616 0.10842 0.17264 1.17425 0.81441 0.72581 0.67654 0.91266 0.88153 0.91242 0.20339 0.15089 0.21408 1.17427 0.81436 0.72774 0.67479 0.91120 0.86971 0.91851 0.20410 0.13702 0.22465 1.17426 0.81436 0.72747 0.67484 0.91271 0.87882 0.90974 0.21382 0.15859 0.19950 1.17424 0.81436 0.72502 0.68457 0.92208 0.89176 0.89707 0.22458 0.16104 0.18262 0.51173 0.26411 0.51136 0.24325 0.51524 0.29186 0.50334 0.22053 0.50790 0.23655 0.51269 0.27702 0.51379 0.25964 0.51075 0.26535 0.50944 0.27106 0.51105 0.26897 0.50860 0.27064 0.50902 0.26399 0.51224 0.27767 0.50872 0.27547 0.51250 0.28073 0.50917 0.26069 0.50868 0.27657 0.51082 0.26539 0.50851 0.26482 0.50897 0.27563 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 S O N N 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 H H H 0.764209 -0.596333 -0.337761 -0.340707 -0.355471 -0.331281 -0.296645 -0.327787 -0.665985 -0.656346 -0.664105 -0.677332 0.224164 0.245390 0.192902 0.276123 0.255553 0.210291 0.226573 0.223895 0.219504 0.219973 0.220757 0.226990 0.210085 0.215808 0.206770 0.230145 0.214756 0.223789 0.226678 0.215396 0.00000 -1.04957571e-01 -3.13110309e-01 -1.15666926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2668 -0.7958 -2.9400 3.0574 -73.6582 -83.5838 -89.8715 -0.6986 -1.9142 -5.1087 8.7130 -1.2127 -7.5003 -0.6986 -1.9142 -5.1087 -12.3735 -21.9001 -12.9010 -6.0033 -3.2312 6.2378 3.0846 -17.5897 0.8730 0.5090 -2113.4463 -966.8613 -759.2161 16.5671 28.5524 30.6491 75.3437 5.2901 63.7209 -527.8538 -480.1383 -298.3511 28.2125 0.6605 5.6969 0 -898.7790549 4.301E-9 2.843E-5 6.4778677,-0.9015763,-5.5762914,-0.5194151,-1.4231428,-3.798176 C01 [X(C8H20N2O1S1)] -0.1049576 -0.3131103 -1.1566693 @ 0.000140022 -0.000028620 -0.000026180 -0.000000814 -0.000023057 -0.000009261 -0.000116342 0.000091505 0.000081401 -0.000062372 -0.000012300 -0.000028509 0.000046031 0.000037225 -0.000081391 0.000034773 0.000008433 -0.000005491 0.000000039 -0.000030130 0.000015157 0.000016909 -0.000018584 -0.000003074 -0.000028097 -0.000044386 0.000041983 -0.000009669 0.000003112 0.000008788 0.000003469 0.000017005 0.000002646 -0.000005900 0.000018567 -0.000012854 -0.000009937 -0.000014407 0.000008318 -0.000016652 -0.000010935 0.000007033 -0.000001438 0.000002915 -0.000010002 -0.000009051 -0.000006258 -0.000001607 0.000001829 0.000007869 0.000005954 0.000015770 0.000009084 0.000014871 -0.000007816 0.000007733 0.000007068 -0.000000951 0.000009586 0.000005197 0.000002061 0.000002007 -0.000012445 0.000008316 0.000005693 -0.000010175 0.000001692 -0.000012051 -0.000016329 0.000001404 -0.000002706 0.000005469 -0.000007145 -0.000010885 -0.000004816 0.000011865 -0.000000976 -0.000006861 -0.000001752 0.000001223 0.000001665 -0.000002283 -0.000005432 0.000005643 -0.000006109 -0.000001107 0.000016559 0.000001045 0.000003715 0.000003533 0.000003147 -0.000007189 0.000000428 -0.000002046 0.000003352 -0.000002719 172.16339999999997 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000118519 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H20N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16339999999997 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17082.inp" -scrdir="/scratch/" chk=000118519-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 000118519 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 32 16 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000292 0.000061 0.086758 0.030297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258190e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.5556480494 168 380 168 53 53 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 32 32 32 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 0 172.16339999999997 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651139 0.000000 1.922936 2.781826 0.000000 1.905154 2.943178 2.746212 0.000000 2.805294 4.076712 1.487640 3.330057 0.000000 2.827197 2.932617 1.482914 4.016464 2.552854 0.000000 2.815236 3.212873 3.085999 1.495598 3.965413 4.081463 0.000000 2.785913 3.614688 4.135512 1.499872 4.614695 5.348822 2.499726 0.000000 3.441772 4.679842 2.591285 4.431115 1.548454 3.172600 5.309415 5.486934 0.000000 4.136301 4.154230 2.479591 4.879080 3.271720 1.542933 4.545837 6.323431 4.104593 0.000000 4.153024 4.746241 4.091589 2.493511 4.601120 5.181659 1.541539 3.220806 6.058718 5.340674 0.000000 3.244631 4.378091 4.680024 2.529775 4.785966 5.951411 3.865667 1.538158 5.288814 7.092129 4.473332 0.000000 3.757148 4.862747 2.086785 4.047710 1.108184 2.821111 4.378731 5.421620 2.187519 2.986225 4.764866 5.711550 0.000000 2.834181 4.330363 2.090513 2.796982 1.105959 3.447040 3.623171 3.946585 2.193871 4.152796 4.052014 4.019430 1.772632 0.000000 3.317615 3.504397 2.171995 4.768537 2.762118 1.112389 5.060912 6.013890 2.798121 2.189545 6.167055 6.385945 3.072390 3.782997 0.000000 2.701194 2.183680 2.087907 4.013175 3.423098 1.108108 3.968759 5.198883 4.015760 2.181481 5.265284 5.926817 3.833821 4.161949 1.792390 0.000000 2.732499 2.964113 2.418727 2.100253 3.493843 3.184160 1.104561 3.393017 4.881572 3.479405 2.171435 4.621536 3.767203 3.447644 4.236385 3.125241 0.000000 3.235052 3.141563 3.857874 2.164024 4.913926 4.632571 1.111648 2.646143 6.166922 5.135756 2.198116 4.153674 5.384557 4.634013 5.619710 4.258122 1.795107 0.000000 3.750808 4.525715 4.827931 2.087827 5.227659 6.090504 2.621367 1.106873 6.242940 6.882172 2.807946 2.168776 5.893484 4.444888 6.842607 5.987080 3.676044 2.739907 0.000000 2.984777 3.302737 4.569497 2.173547 5.302342 5.568770 2.821677 1.113859 6.114860 6.597096 3.779909 2.197565 6.141868 4.795589 6.243362 5.195549 3.665379 2.526023 1.780958 0.000000 3.067916 4.334053 2.890617 4.263269 2.203314 3.526889 5.353122 5.084842 1.105521 4.740767 6.251393 4.692005 3.113066 2.563181 3.127819 4.125903 5.075157 6.096370 5.952760 5.629462 0.000000 3.964589 4.896983 2.908723 5.190398 2.213637 2.941042 5.908778 6.319747 1.104649 3.772061 6.747050 6.223103 2.556105 3.123319 2.242385 3.821580 5.314890 6.705698 7.118018 6.837434 1.789295 0.000000 4.365751 5.717249 3.516381 5.087396 2.187432 4.181448 6.011162 6.067008 1.105680 4.920372 6.553355 5.704067 2.520213 2.516035 3.806448 5.083316 5.656803 6.944747 6.726533 6.814060 1.787913 1.783978 0.000000 4.223058 4.146412 2.716058 4.587808 3.664869 2.186569 3.939929 6.025914 4.786183 1.103740 4.610033 6.991119 3.360257 4.327718 3.106208 2.520195 2.839001 4.474092 6.448205 6.274222 5.379664 4.647997 5.577074 0.000000 4.656819 4.990486 2.786921 5.261305 3.056062 2.207109 5.030031 6.745188 3.835600 1.105554 5.598250 7.392083 2.438520 3.959733 2.565902 3.114151 4.019653 5.781050 7.246866 7.173696 4.678155 3.487491 4.451489 1.789087 0.000000 4.922131 4.657595 3.436779 5.835381 4.251588 2.183465 5.452762 7.233968 4.860851 1.105974 6.309278 8.015209 3.975971 5.194436 2.513453 2.519658 4.370392 5.909005 7.833248 7.399168 5.455632 4.322595 5.692642 1.794999 1.787741 0.000000 4.650937 5.303708 4.917533 2.795886 5.323625 6.100642 2.210927 2.991945 6.692529 6.388515 1.105400 4.177633 5.588628 4.611457 7.041937 6.137293 3.108886 2.582987 2.235281 3.574388 6.767905 7.480144 7.120813 5.692942 6.641080 7.364380 0.000000 4.284210 5.149382 3.863669 2.737927 4.046235 5.046254 2.183765 3.667735 5.524298 5.111867 1.103666 4.652214 4.056626 3.433182 5.956386 5.360536 2.500367 3.110587 3.334223 4.434673 5.854404 6.247546 5.878813 4.480832 5.153869 6.151904 1.789379 0.000000 4.936822 5.263420 4.696564 3.450037 5.331207 5.569660 2.180613 4.177371 6.841620 5.471464 1.105880 5.518098 5.343154 4.921962 6.624952 5.592647 2.513947 2.521499 3.729350 4.563512 7.116433 7.424923 7.367865 4.577405 5.769049 6.348301 1.785354 1.794492 0.000000 2.869166 3.977252 4.472880 2.873153 4.601026 5.604014 4.295070 2.205074 4.831335 6.901504 5.164002 1.104487 5.634368 4.018251 5.881968 5.542587 4.862728 4.562329 3.104497 2.563630 4.062755 5.689035 5.322671 6.951221 7.238816 7.748678 5.041637 5.311545 6.187347 0.000000 3.608730 4.992650 4.665523 2.749183 4.446263 6.053200 4.101479 2.182460 4.940166 7.096751 4.437195 1.104026 5.288823 3.524902 6.450839 6.225924 4.798226 4.630459 2.527121 3.112203 4.461418 5.968916 5.163417 7.028500 7.232008 8.087774 4.150397 4.364093 5.535000 1.789331 0.000000 4.246857 5.199617 5.765465 3.475659 5.886045 7.007898 4.661106 2.180045 6.341192 8.154414 5.149887 1.105122 6.801941 5.092220 7.442174 6.912088 5.522410 4.779574 2.485412 2.538853 5.688550 7.278946 6.709880 8.011796 8.481473 9.062867 4.652400 5.424570 6.151668 1.783232 1.792545 0.000000 C8H20N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,2,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:11.1,12.3/rA:32S3O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9366849 0.5291795 0.4722651 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= 6786 NPrTT= 32696 LenC2= 6442 LenP2D= 20676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.31D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -898.235192388523 -898.281104127858 -0.045911739335 -896.765100751560 1.516003376297 -898.436029420021 -1.670928668461 -898.513277677409 -0.077248257388 -898.680098376876 -0.166820699467 -898.769569696664 -0.089471319788 -898.775476408436 -0.005906711772 -898.778712677266 -0.003236268831 -898.778849994061 -0.000137316795 -898.778901295767 -0.000051301706 -898.778913372308 -0.000012076541 -898.778939078359 -0.000025706051 -898.778906703021 0.000032375337 -898.778938236874 -0.000031533853 -898.778940651095 -0.000002414221 -898.778940657446 -0.000000006351 -898.778940659699 -0.000000002253 -898.778940659891 -0.000000000192 -898.778940659926 -0.000000000035 -898.778940659926 0.000000000000 -898.778940660 21 8.950527704748e+02 -3.940554672784e+03 1.232167313599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.16D-15 1.01D-09 XBig12= 2.72D+02 9.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.16D-15 1.01D-09 XBig12= 3.32D+02 5.03D+00. 96 vectors produced by pass 2 Test12= 6.16D-15 1.01D-09 XBig12= 8.81D-01 1.43D-01. 96 vectors produced by pass 3 Test12= 6.16D-15 1.01D-09 XBig12= 1.82D-04 1.20D-03. 41 vectors produced by pass 4 Test12= 6.16D-15 1.01D-09 XBig12= 8.28D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 6.16D-15 1.01D-09 XBig12= 3.49D-13 1.13D-07. 1 vectors produced by pass 6 Test12= 6.16D-15 1.01D-09 XBig12= 1.04D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.732 -0.327 121.210 0.073 0.084 121.123 263.032 -1.821 188.346 -3.659 -3.125 285.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.500S 2017-08-25T18:42:43.000+02:00 -88.19965 -18.74103 -14.01548 -14.01292 -9.92936 -9.92843 -9.91714 -9.91527 -9.89039 -9.88995 -9.88487 -9.88459 -7.79395 -5.81490 -5.81241 -5.80737 -0.90292 -0.82462 -0.81885 -0.69137 -0.68989 -0.66721 -0.64273 -0.60521 -0.57517 -0.56061 -0.51590 -0.49483 -0.44863 -0.42813 -0.42351 -0.41556 -0.40143 -0.38315 -0.38015 -0.37082 -0.36467 -0.35102 -0.34086 -0.33873 -0.33232 -0.32360 -0.31986 -0.31856 -0.31376 -0.30922 -0.30328 -0.29079 -0.28956 -0.22986 -0.21026 -0.18970 -0.17677 -0.05535 -0.03825 -0.00583 0.08082 0.08469 0.09953 0.09985 0.10576 0.11151 0.11720 0.12007 0.12903 0.13260 0.14240 0.15796 0.16057 0.16265 0.16347 0.16721 0.17688 0.18057 0.18391 0.18585 0.19017 0.19124 0.19556 0.19736 0.20045 0.21704 0.22394 0.22805 0.24600 0.25291 0.26503 0.27705 0.28356 0.29275 0.29482 0.29908 0.31464 0.32018 0.33006 0.33476 0.35628 0.36117 0.37043 0.38530 0.39166 0.40062 0.42278 0.43855 0.44820 0.47151 0.49159 0.50447 0.51218 0.58258 0.60549 0.65055 0.66913 0.68278 0.70020 0.72636 0.75470 0.78440 0.79799 0.82877 0.84966 0.88173 0.89919 0.90511 0.94465 0.95464 0.96566 0.97491 0.99276 1.01304 1.03583 1.04933 1.07195 1.07566 1.08491 1.09217 1.09393 1.10541 1.11534 1.12700 1.14551 1.15319 1.15546 1.18023 1.22167 1.26111 1.27639 1.33712 1.35747 1.39506 1.41611 1.57438 5.10486 5.15788 5.22119 7.40825 22.48790 22.50423 22.54909 22.55793 22.62472 22.62999 22.65018 22.65222 31.47216 31.49635 41.44957 191.64165 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 S O N N 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 H H H 0.764436 -0.596433 -0.337789 -0.340801 -0.355424 -0.331077 -0.296613 -0.327772 -0.665979 -0.656377 -0.664095 -0.677227 0.224133 0.245363 0.192818 0.276097 0.255531 0.210259 0.226564 0.223881 0.219477 0.219962 0.220761 0.226985 0.210075 0.215805 0.206775 0.230140 0.214745 0.223749 0.226652 0.215377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.764436 -0.596433 -0.337789 -0.340801 0.114073 0.137838 0.169177 0.122673 -0.005779 -0.003512 -0.012434 -0.011449 0.00000 7.33994003e-02 -2.67149575e-01 -1.17077379e+00 1.60731577e+02 -3.26666491e-01 1.21210413e+02 7.27707287e-02 8.41111031e-02 1.21123125e+02 -19.6805 -12.3565 -7.8473 -0.0018 0.0007 0.0010 27.1085 34.3432 54.0713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2462 33.6637 53.8719 65.5852 73.3606 98.5548 124.7116 133.9668 172.2588 177.4199 199.5076 208.9665 217.0345 238.4260 261.8032 269.4572 297.5957 310.1342 359.0117 374.0712 425.5104 456.4184 476.6305 508.0674 524.1453 755.8361 773.2865 777.1397 798.6685 829.7575 835.1234 840.4368 915.5699 929.1256 998.9257 1028.1941 1058.6932 1061.7169 1067.1655 1082.5837 1090.2361 1103.1281 1140.2205 1166.3962 1167.2554 1174.0700 1264.9252 1276.0166 1284.9552 1303.8730 1332.6491 1353.0871 1355.3682 1357.9787 1381.3737 1382.8780 1384.3800 1391.9580 1454.0240 1455.1413 1464.6230 1465.2549 1466.9681 1467.9094 1472.8067 1477.3310 1478.8875 1481.2449 1484.8467 1488.3491 2926.3730 2927.2985 2945.5337 2980.6359 2981.5431 2982.8699 2983.6971 2989.4755 3008.6017 3020.1611 3040.6247 3044.3084 3073.8998 3076.5086 3077.7249 3083.8552 3084.6109 3093.2294 3093.9500 3094.1031 3.7074 3.2680 2.7480 2.2485 1.9107 2.4826 2.4059 2.9268 1.6485 2.5431 1.6486 1.1380 1.6975 1.7607 2.9569 1.8858 2.1539 2.6949 3.3542 4.3163 5.9606 4.0849 3.8517 2.6913 3.3901 1.9334 1.5496 1.2605 1.1350 1.3987 1.5658 15.7069 2.0326 2.0731 2.2897 2.5388 2.4731 2.4097 1.9892 1.8999 1.6414 2.0852 2.1026 2.0179 2.2721 2.3314 1.1257 1.1778 1.1585 1.1414 1.2223 1.2478 1.3088 1.2911 1.2074 1.2065 1.2079 1.2238 1.0667 1.0654 1.0535 1.0509 1.0462 1.0470 1.0564 1.0457 1.0545 1.0505 1.0559 1.0716 1.0671 1.0634 1.0661 1.0416 1.0353 1.0404 1.0518 1.0358 1.0955 1.0920 1.0998 1.0945 1.0996 1.0986 1.0989 1.1006 1.0992 1.1002 1.1006 1.1006 0.0013 0.0022 0.0047 0.0057 0.0061 0.0142 0.0220 0.0309 0.0288 0.0472 0.0387 0.0293 0.0471 0.0590 0.1194 0.0807 0.1124 0.1527 0.2547 0.3559 0.6359 0.5014 0.5155 0.4093 0.5487 0.6508 0.5459 0.4485 0.4266 0.5674 0.6434 6.5366 1.0039 1.0544 1.3461 1.5813 1.6332 1.6004 1.3347 1.3119 1.1495 1.4950 1.6106 1.6175 1.8240 1.8934 1.0612 1.1299 1.1270 1.1433 1.2790 1.3460 1.4166 1.4028 1.3574 1.3593 1.3639 1.3970 1.3288 1.3292 1.3314 1.3294 1.3265 1.3292 1.3502 1.3447 1.3588 1.3579 1.3717 1.3986 5.3843 5.3689 5.4499 5.4524 5.4226 5.4541 5.5169 5.4539 5.8426 5.8688 5.9910 5.9762 6.1214 6.1267 6.1328 6.1671 6.1622 6.2023 6.2075 6.2079 1.1549 0.6692 0.6059 0.2526 0.4554 0.5023 4.4949 6.7323 3.1061 1.6497 1.4092 0.5420 3.5751 0.4808 0.7171 2.6286 0.7104 0.0656 0.4933 18.5471 25.4337 0.3998 5.1954 18.3506 11.2470 36.7169 13.1865 4.6428 4.0473 1.6326 2.8198 59.1106 4.7168 0.3673 38.8617 22.7979 3.2854 15.1506 4.5182 0.9829 11.6538 28.5337 12.5907 13.9667 12.6691 13.2730 1.7311 13.2969 8.9280 30.0613 4.5009 7.2333 8.5014 2.7812 29.7605 5.7114 17.4869 25.7510 1.3295 9.2832 12.4284 5.8489 5.8455 24.4621 7.0282 6.4425 15.3924 9.9277 12.4069 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