Gaussian 09 GINC-KIMIK2030 CBGUSER 000238777 EM64L-G09RevD.01 11-Jan-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22572.inp" -scrdir="/scratch/" chk=000238777.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 000238777 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 5 17 6 18 10 11 7 8 10 6 7 9 19 9 20 21 22 12 13 14 23 15 24 16 25 16 26 27 28 29 30 31 32 33 1.377 1.4493 1.3829 1.449 1.2958 1.4292 1.4083 1.3989 1.4799 1.4254 1.397 1.3946 1.0901 1.4007 1.0935 1.0871 1.1047 1.4088 1.4074 1.3946 1.0891 1.3968 1.0872 1.4002 1.0894 1.3979 1.0893 1.0876 1.095 1.0951 1.0959 1.0939 1.0939 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 10 7 7 8 1 1 6 2 2 5 4 4 5 4 4 9 6 6 8 3 3 4 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 11 8 10 10 6 7 7 5 9 9 5 19 19 9 20 20 8 21 21 4 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.1129 117.3988 121.9879 119.8038 118.2481 121.948 127.6479 112.6173 119.7347 115.2133 124.9963 119.7904 120.0794 121.3813 118.5391 120.5649 119.7263 119.7087 120.0267 120.9687 119.0046 120.019 125.2908 114.6875 117.5006 121.9731 120.3509 119.3853 119.7806 120.8331 119.4161 120.3123 120.2613 120.4737 119.6955 119.8305 120.4247 119.6413 119.9339 119.9464 119.972 120.0812 110.1024 110.0724 101.7828 111.083 111.7145 111.7212 110.3835 110.3737 101.6108 111.9732 111.0253 111.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 5 5 5 18 18 6 6 6 11 11 10 10 8 8 10 10 7 7 10 10 7 7 8 8 1 1 7 7 1 1 6 6 2 2 5 5 4 4 20 20 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 17 17 17 6 6 18 18 18 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 28 29 30 5 9 31 32 33 4 22 12 13 5 19 5 19 9 20 9 20 3 22 3 22 2 9 2 9 4 19 4 19 8 21 8 21 6 21 6 21 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 0.5441 -179.5484 61.1515 -61.6385 179.7592 -179.7503 0.2801 62.0512 -62.2675 179.8966 178.9243 -1.712 128.6571 -56.1421 -0.0162 179.8731 179.8606 -0.2502 0.0459 -179.8825 -179.8261 0.2455 175.0901 -4.3384 -5.036 175.5355 -0.0354 179.9359 -179.9371 0.0342 -179.9392 0.1684 -0.0235 -179.9159 179.9633 -0.0462 -0.005 179.9855 -0.0352 179.9742 179.8932 -0.0975 175.635 -4.0113 0.3525 -179.2938 -174.9915 3.848 0.0751 178.9147 -0.3703 179.8258 179.2722 -0.5317 -0.4899 179.5897 -179.3301 0.7495 -0.0395 -179.8236 179.7641 -0.02 0.4753 -179.7408 -179.6046 0.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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= 9591 NPrTT= 49251 LenC2= 8017 LenP2D= 25913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.56D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00851 0.01045 0.01072 0.01589 0.01727 0.01885 0.01913 0.01936 0.01967 0.01988 0.02027 0.02042 0.02064 0.02075 0.02089 0.02094 0.02108 0.02113 0.02124 0.02127 0.02132 0.02150 0.02257 0.03360 0.04399 0.09900 0.09992 0.10615 0.10698 0.14647 0.15590 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16025 0.16034 0.16098 0.16501 0.21136 0.22025 0.22094 0.22540 0.22684 0.23392 0.23539 0.24619 0.24729 0.25002 0.25676 0.27253 0.31108 0.33041 0.33257 0.33922 0.33995 0.34168 0.34251 0.34371 0.34412 0.34494 0.34800 0.34880 0.34902 0.34919 0.35104 0.35178 0.35316 0.35748 0.38227 0.38528 0.40518 0.41329 0.41627 0.43022 0.43859 0.44368 0.45072 0.45276 0.45744 0.45892 0.46456 0.47179 0.49307 0.51008 0.53114 0.70185 RFO step: Lambda=-1.06811682D-07. 1 2 3 0.00129010 0.00000285 0.00000000 0.00000138 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.64673 2.78283 2.66062 2.76812 2.47944 2.68404 2.67892 2.68373 2.77707 2.70828 2.66811 2.68499 2.07105 2.65306 2.06672 2.06727 2.10073 2.68837 2.69574 2.66347 2.06883 2.66608 2.07214 2.67627 2.07094 2.67411 2.07149 2.07021 2.08353 2.08329 2.08126 2.09192 2.09189 2.07878 2.14632 2.05581 2.11972 2.07354 2.08502 2.12463 2.23269 1.98266 2.06784 2.05302 2.14779 2.08238 2.13231 2.10872 2.04215 2.09167 2.07167 2.11985 2.11862 2.08589 2.07868 2.13390 2.13036 2.01866 2.04997 2.15671 2.07530 2.10316 2.06244 2.11755 2.09845 2.09029 2.09375 2.10048 2.08876 2.09389 2.10306 2.08758 2.09249 2.08534 2.09951 2.09820 1.94416 1.94427 1.81231 1.90847 1.92651 1.92675 1.94314 1.94304 1.83175 1.91485 1.91460 1.91482 0.02213 -3.12122 1.05509 -1.08098 3.12848 3.14120 0.00034 1.07189 -1.07081 -3.14116 3.07553 -0.09157 2.56945 -0.62565 -0.00223 3.13925 3.13959 -0.00212 0.00082 -3.13967 -3.14100 0.00169 3.12821 0.01060 -0.01316 -3.13077 0.00049 3.14137 -3.13927 0.00161 -3.13902 0.00268 0.00099 -3.14049 3.13782 -0.00368 -0.00303 3.13866 0.00179 -3.13989 -3.14093 0.00057 3.12846 -0.02160 0.03779 -3.11227 -3.11117 -0.00943 -0.02381 3.07793 -0.02518 3.12770 3.12516 -0.00516 -0.00283 3.12764 -3.10449 0.02598 -0.00192 -3.12599 3.12836 0.00429 0.01588 3.13996 -3.11456 0.00952 0.00002 0.00003 0.00000 0.00002 0.00003 0.00006 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00015 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00015 0.00018 -0.00006 -0.00007 -0.00007 0.00005 0.00003 0.00002 0.00001 0.00002 0.00015 0.00009 0.00056 0.00050 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00021 -0.00015 -0.00018 -0.00011 0.00001 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00007 0.00001 0.00006 0.00022 -0.00001 0.00015 -0.00009 -0.00003 -0.00003 0.00003 -0.00004 0.00003 -0.00020 -0.00013 0.00004 0.00007 -0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00008 0.00008 0.00009 -0.00004 0.00007 0.00002 0.00018 0.00005 -0.00005 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00006 0.00000 0.00002 0.00003 0.00007 -0.00009 -0.00004 0.00002 0.00011 0.00001 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00014 -0.00004 0.00001 -0.00004 0.00003 -0.00007 0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00006 0.00002 0.00000 -0.00003 0.00007 -0.00002 -0.00005 -0.00006 0.00002 0.00004 0.00001 -0.00011 0.00010 -0.00003 0.00012 -0.00010 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00002 -0.00002 0.00002 -0.00002 0.00007 -0.00001 -0.00004 -0.00005 0.00002 0.00004 0.00004 0.00344 0.00306 -0.00131 -0.00129 -0.00138 -0.00002 0.00026 -0.00012 -0.00012 -0.00011 0.00006 0.00023 0.00040 0.00058 0.00005 0.00004 -0.00003 -0.00004 0.00001 0.00002 0.00009 0.00009 -0.00042 -0.00059 -0.00050 -0.00067 0.00010 -0.00017 0.00050 0.00023 0.00017 0.00018 -0.00017 -0.00016 -0.00046 -0.00017 -0.00017 0.00012 0.00005 -0.00023 0.00005 -0.00024 -0.00005 0.00014 -0.00022 -0.00002 -0.00003 -0.00012 0.00014 0.00006 0.00016 0.00000 -0.00004 -0.00020 -0.00001 -0.00016 0.00007 -0.00008 -0.00003 -0.00001 0.00014 0.00015 -0.00005 -0.00006 0.00010 0.00009 0.00007 0.00010 -0.00005 0.00010 -0.00003 0.00015 0.00005 -0.00008 0.00004 0.00007 -0.00005 0.00000 0.00000 0.00008 0.00000 0.00001 0.00003 0.00008 -0.00016 -0.00005 0.00002 0.00012 0.00002 0.00009 0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 -0.00020 0.00002 -0.00007 0.00005 -0.00007 0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00009 0.00002 0.00003 -0.00005 0.00008 -0.00002 -0.00005 -0.00004 -0.00004 0.00008 -0.00001 -0.00012 0.00013 -0.00005 0.00014 -0.00009 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00007 -0.00002 -0.00005 -0.00002 0.00004 0.00003 0.00002 0.00358 0.00324 -0.00137 -0.00137 -0.00145 0.00004 0.00029 -0.00010 -0.00011 -0.00009 0.00021 0.00032 0.00096 0.00107 0.00004 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00007 0.00007 -0.00063 -0.00074 -0.00068 -0.00078 0.00011 -0.00013 0.00047 0.00023 0.00014 0.00017 -0.00017 -0.00013 -0.00042 -0.00015 -0.00016 0.00011 0.00003 -0.00024 0.00004 -0.00023 -0.00004 0.00009 -0.00014 -0.00001 0.00003 0.00010 0.00014 0.00021 0.00007 -0.00004 -0.00007 -0.00017 -0.00005 -0.00013 -0.00013 -0.00021 0.00002 0.00006 0.00012 0.00017 -0.00002 -0.00007 0.00005 0.00001 2.64680 2.78294 2.66057 2.76822 2.47941 2.68419 2.67896 2.68365 2.77712 2.70835 2.66807 2.68500 2.07105 2.65314 2.06672 2.06728 2.10076 2.68846 2.69557 2.66341 2.06885 2.66620 2.07216 2.67636 2.07095 2.67407 2.07150 2.07022 2.08358 2.08326 2.08128 2.09193 2.09190 2.07877 2.14631 2.05575 2.11952 2.07357 2.08495 2.12467 2.23262 1.98270 2.06787 2.05303 2.14782 2.08233 2.13230 2.10872 2.04216 2.09165 2.07177 2.11976 2.11864 2.08592 2.07863 2.13398 2.13034 2.01860 2.04993 2.15668 2.07538 2.10315 2.06233 2.11768 2.09840 2.09044 2.09366 2.10044 2.08878 2.09392 2.10307 2.08757 2.09250 2.08537 2.09954 2.09815 1.94410 1.94430 1.81227 1.90849 1.92648 1.92682 1.94313 1.94299 1.83173 1.91489 1.91463 1.91485 0.02571 -3.11798 1.05373 -1.08235 3.12703 3.14124 0.00063 1.07179 -1.07092 -3.14125 3.07574 -0.09124 2.57042 -0.62457 -0.00219 3.13925 3.13959 -0.00216 0.00085 -3.13965 -3.14092 0.00176 3.12758 0.00986 -0.01383 -3.13155 0.00060 3.14124 -3.13880 0.00184 -3.13888 0.00286 0.00082 -3.14062 3.13740 -0.00383 -0.00319 3.13877 0.00182 -3.14013 -3.14089 0.00034 3.12842 -0.02151 0.03765 -3.11228 -3.11114 -0.00932 -0.02368 3.07814 -0.02511 3.12766 3.12509 -0.00533 -0.00288 3.12751 -3.10462 0.02577 -0.00190 -3.12592 3.12849 0.00446 0.01585 3.13989 -3.11450 0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.006586 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 5 17 6 18 10 11 7 8 10 6 7 9 19 9 20 21 22 12 13 14 23 15 24 16 25 16 26 27 28 29 30 31 32 33 1.4006 1.4726 1.4079 1.4648 1.3121 1.4203 1.4176 1.4202 1.4696 1.4332 1.4119 1.4208 1.096 1.4039 1.0937 1.094 1.1117 1.4226 1.4265 1.4094 1.0948 1.4108 1.0965 1.4162 1.0959 1.4151 1.0962 1.0955 1.1026 1.1024 1.1014 1.107 1.107 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 10 7 7 8 1 1 6 2 2 5 4 4 5 4 4 9 6 6 8 3 3 4 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 11 8 10 10 6 7 7 5 9 9 5 19 19 9 20 20 8 21 21 4 22 22 12 13 13 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 122.9753 117.7893 121.4508 118.8053 119.4626 121.7321 127.9235 113.5979 118.4785 117.6293 123.059 119.3116 122.1726 120.8208 117.0067 119.8437 118.6981 121.4582 121.3881 119.5126 119.0993 122.2637 122.0608 115.6606 117.4544 123.5705 118.9059 120.5021 118.1693 121.3267 120.2324 119.765 119.9631 120.3487 119.677 119.9712 120.4964 119.6095 119.891 119.4814 120.2929 120.218 111.3922 111.3983 103.8375 109.3471 110.3807 110.3945 111.3338 111.3278 104.9516 109.7128 109.6985 109.7114 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 5 5 5 18 18 6 6 6 11 11 10 10 8 8 10 10 7 7 10 10 7 7 8 8 1 1 7 7 1 1 6 6 2 2 5 5 4 4 20 20 3 3 13 13 3 3 12 12 11 11 23 23 11 11 24 24 12 12 25 25 13 13 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 17 17 17 6 6 18 18 18 10 10 11 11 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 28 29 30 5 9 31 32 33 4 22 12 13 5 19 5 19 9 20 9 20 3 22 3 22 2 9 2 9 4 19 4 19 8 21 8 21 6 21 6 21 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 1.2681 -178.8328 60.4523 -61.9358 179.2486 179.9775 0.0196 61.4149 -61.3528 -179.975 176.2149 -5.2464 147.2188 -35.8468 -0.1277 179.8656 179.885 -0.1217 0.0472 -179.89 -179.9659 0.097 179.2331 0.6071 -0.7537 -179.3798 0.0278 179.9873 -179.8671 0.0924 -179.8526 0.1538 0.0569 -179.9367 179.7839 -0.2109 -0.1733 179.8319 0.1025 -179.9027 -179.9621 0.0326 179.2476 -1.2377 2.1653 -178.3201 -178.2568 -0.54 -1.3644 176.3524 -1.4426 179.2037 179.0582 -0.2954 -0.1619 179.2006 -177.8741 1.4884 -0.1098 -179.1058 179.2419 0.2459 0.9096 179.9064 -178.4511 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860138 0.000000 5.960620 6.453429 0.000000 3.623356 4.189380 2.405795 0.000000 1.377043 2.371396 4.832079 2.430456 0.000000 2.515142 1.382862 5.079262 2.809922 1.425421 0.000000 2.308169 3.660931 3.658080 1.408279 1.397040 2.441091 0.000000 4.173217 3.720958 2.870927 1.398925 2.803790 2.421107 2.428708 0.000000 3.748440 2.463587 4.270048 2.431412 2.439661 1.394582 2.811202 1.400693 0.000000 4.782341 5.667710 1.295778 1.479895 3.768661 4.289508 2.479136 2.517546 3.799651 0.000000 7.163202 7.864527 1.429241 3.744319 6.132240 6.485501 4.862508 4.297396 5.697527 2.384095 0.000000 8.158678 8.710992 2.426285 4.729122 7.099976 7.355988 5.881761 5.107372 6.474928 3.483794 1.408775 0.000000 7.632178 8.588906 2.480693 4.462743 6.723366 7.217278 5.403650 5.172534 6.542894 3.058770 1.407412 2.443190 0.000000 9.407806 10.081099 3.706121 6.037245 8.402630 8.717893 7.134829 6.469742 7.847833 4.703036 2.420271 1.394623 2.804258 0.000000 8.963574 9.979134 3.743458 5.835744 8.093389 8.604675 6.753701 6.522266 7.904922 4.403770 2.421353 2.805298 1.396804 2.422573 0.000000 9.770777 10.655891 4.222241 6.506886 8.843810 9.275089 7.514591 7.080192 8.480670 5.077849 2.796063 2.426130 2.425464 1.400183 1.397919 0.000000 1.449294 2.541239 7.241954 4.849281 2.424361 2.934466 3.652349 5.110118 4.325538 6.124714 8.506082 9.470493 9.014834 10.755199 10.363946 11.163048 0.000000 4.309020 1.449046 7.118720 5.084048 3.700739 2.419978 4.859538 4.253233 2.853157 6.542361 8.547346 9.295645 9.353785 10.677985 10.729678 11.333370 3.869883 0.000000 2.467424 4.514441 3.990592 2.184135 2.143656 3.421920 1.090116 3.425585 3.901129 2.702228 4.970815 6.023061 5.331707 7.165764 6.605670 7.421782 3.916236 5.809181 0.000000 5.265817 4.618443 2.567934 2.160964 3.897279 3.409621 3.419251 1.093494 2.162363 2.741380 3.903792 4.563844 4.877814 5.904960 6.148945 6.587576 6.186584 4.908206 4.331973 0.000000 4.665636 2.754382 4.916958 3.407407 3.433986 2.164893 3.898089 2.149481 1.087069 4.665144 6.315062 6.980304 7.215512 8.344200 8.540771 9.043571 5.019310 2.552036 4.988097 2.469718 0.000000 4.760363 6.174111 2.133824 2.185392 4.014873 4.841000 2.619897 3.461580 4.615815 1.104655 2.709135 3.843883 3.012360 4.876478 4.262998 5.051670 6.185457 7.207910 2.372606 3.822028 5.569201 0.000000 8.084277 8.411741 2.630633 4.688749 6.977430 7.104679 5.871948 4.881083 6.167802 3.675321 2.166759 1.089087 3.427045 2.165188 3.894299 3.417422 9.323421 8.905380 6.132410 4.285053 6.587743 4.203051 0.000000 7.128852 8.197722 2.727670 4.213232 6.294892 6.859590 5.005788 5.011126 6.303634 2.942536 2.169635 3.429062 1.087184 3.891368 2.159536 3.410987 8.498698 9.022727 4.882715 4.867027 7.031046 2.765802 4.325310 0.000000 10.225986 10.806545 4.577169 6.867281 9.207548 9.466143 7.976941 7.212678 8.555456 5.599152 3.408728 2.153416 3.893686 1.089439 3.408694 2.159856 11.548363 11.343033 8.033604 6.592858 8.987063 5.810356 2.492560 4.980790 0.000000 9.488405 10.634682 4.629147 6.548367 8.699243 9.277935 7.361787 7.294028 8.646018 5.146716 3.408924 3.894600 2.154696 3.409641 1.089319 2.158827 10.891977 11.426937 7.127894 6.975763 9.307040 4.876577 4.983585 2.483471 4.307685 0.000000 10.810682 11.742270 5.309463 7.588124 9.911319 10.361120 8.571053 8.165022 9.565219 6.150438 3.883617 3.409355 3.409959 2.159809 2.158935 1.087555 12.213453 12.418225 8.433530 7.653122 10.114751 6.067706 4.314230 4.308051 2.485428 2.486606 0.000000 2.095341 2.296909 7.438878 5.072441 2.729597 2.910904 4.009236 5.161814 4.250684 6.403463 8.744498 9.584075 9.403387 10.906536 10.753701 11.441946 1.095029 3.468552 4.401212 6.196703 4.822097 6.570535 9.313432 8.993785 11.625224 11.367525 12.502895 0.000000 2.095033 2.288232 7.469282 5.079004 2.732593 2.910537 4.015423 5.166782 4.252531 6.410517 8.767898 9.799221 9.220338 11.092415 10.592406 11.454920 1.095113 3.462830 4.408977 6.202474 4.822401 6.556710 9.686447 8.633982 11.922208 11.082231 12.513212 1.805851 0.000000 1.987463 3.627986 7.947060 5.605433 3.259357 3.985447 4.291944 6.040400 5.363875 6.757915 9.133340 10.119510 9.554143 11.356002 10.864460 11.698668 1.095864 4.916903 4.296128 7.130117 6.099981 6.656511 10.023194 9.000122 12.162176 11.334197 12.722977 1.813275 1.813416 0.000000 4.793635 2.097718 6.991650 5.130009 4.053201 2.731639 5.076689 4.178530 2.841828 6.536270 8.408835 9.006534 9.349845 10.396561 10.694275 11.170050 4.485812 1.093861 6.065045 4.706010 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4.258080 2.437150 0.000000 1.400589 2.430587 4.909983 2.476825 0.000000 2.546167 1.407939 5.157594 2.850748 1.433160 0.000000 2.353373 3.715675 3.703247 1.417622 1.411904 2.444818 0.000000 4.246494 3.766184 2.918598 1.420167 2.854134 2.463273 2.442671 0.000000 3.798771 2.486680 4.320421 2.443834 2.463026 1.420838 2.801983 1.403941 0.000000 4.840242 5.726845 1.312064 1.469563 3.806408 4.319974 2.493716 2.524247 3.801499 0.000000 7.216626 7.942734 1.420334 3.750906 6.178034 6.542844 4.876208 4.336909 5.738827 2.384021 0.000000 8.387212 8.871816 2.429893 4.828484 7.283936 7.500187 6.043654 5.162532 6.546920 3.583936 1.422625 0.000000 7.507211 8.623876 2.508600 4.407458 6.646313 7.225119 5.276489 5.246779 6.605003 2.980354 1.426522 2.453721 0.000000 9.602274 10.244433 3.731519 6.128510 8.565655 8.861570 7.270717 6.547630 7.939581 4.790808 2.458836 1.409446 2.828151 0.000000 8.851055 10.032646 3.782827 5.805633 8.035459 8.632302 6.652529 6.613899 7.987400 4.361661 2.460103 2.824821 1.410829 2.445544 0.000000 9.816144 10.775160 4.265944 6.547020 8.903541 9.371133 7.539904 7.179098 8.582048 5.111295 2.847259 2.451389 2.453406 1.416221 1.415077 0.000000 1.472612 2.763644 7.407268 4.989130 2.524957 3.084826 3.748902 5.283219 4.499040 6.240580 8.623976 9.761030 8.956636 11.010178 10.310382 11.265756 0.000000 4.414163 1.464826 7.187074 5.133781 3.764993 2.459892 4.904708 4.271780 2.867870 6.577311 8.605129 9.391744 9.423153 10.791540 10.818974 11.448853 4.122567 0.000000 2.489254 4.573121 4.032520 2.191527 2.144735 3.424012 1.095950 3.445390 3.897657 2.723053 4.974997 6.218113 5.121918 7.319405 6.422749 7.414814 3.960970 5.862832 0.000000 5.338445 4.666236 2.598676 2.169014 3.947648 3.460382 3.428582 1.093660 2.183977 2.733737 3.942974 4.547988 5.026175 5.940064 6.310749 6.705780 6.365500 4.927513 4.345526 0.000000 4.710222 2.737284 4.982673 3.430716 3.454009 2.178733 3.895926 2.159078 1.093951 4.680200 6.381680 7.038420 7.348966 8.438067 8.696869 9.187222 5.191687 2.515751 4.991602 2.506817 0.000000 4.833137 6.262486 2.122680 2.193233 4.069570 4.889404 2.658414 3.487421 4.636803 1.111658 2.658744 3.946374 2.774467 4.942939 4.077291 5.003343 6.296316 7.274862 2.415178 3.827547 5.601282 0.000000 8.437995 8.607560 2.611139 4.833249 7.250641 7.288513 6.129427 4.906175 6.223290 3.819339 2.166309 1.094779 3.436850 2.188510 3.919311 3.451447 9.741396 8.993361 6.459446 4.163464 6.586662 4.395897 0.000000 6.853406 8.179317 2.766008 4.095012 6.106981 6.809965 4.751559 5.088518 6.357409 2.792883 2.188708 3.448329 1.096530 3.924075 2.176720 3.445067 8.297667 9.077060 4.485490 5.063685 7.184033 2.373444 4.340946 0.000000 10.506439 11.002737 4.600875 6.990662 9.432279 9.643559 8.176174 7.286108 8.649986 5.718007 3.448755 2.171871 3.924037 1.095896 3.439999 2.181135 11.891137 11.464085 8.274587 6.590419 9.061822 5.934645 2.521290 5.019866 0.000000 9.263311 10.651475 4.675391 6.484099 8.565430 9.267924 7.182835 7.392071 8.728242 5.073156 3.450943 3.920801 2.172624 3.439813 1.096183 2.179479 10.721412 11.510304 6.828143 7.176062 9.486360 4.623747 5.015159 2.500216 4.347375 0.000000 10.849961 11.866910 5.361265 7.633089 9.970638 10.462161 8.596544 8.273485 9.676532 6.189733 3.942763 3.444194 3.445413 2.184265 2.182432 1.095507 12.307060 12.543315 8.422522 7.784740 10.272546 6.022551 4.360081 4.348545 2.516294 2.512739 0.000000 2.137442 2.545328 7.671711 5.263159 2.863379 3.104237 4.145331 5.387548 4.476163 6.570818 8.938202 9.970074 9.414170 11.258609 10.775857 11.631906 1.102556 3.754300 4.484142 6.433127 5.044261 6.717746 9.840211 8.855107 12.075515 11.269147 12.686731 0.000000 2.137421 2.532226 7.696243 5.281486 2.872952 3.108763 4.162083 5.403437 4.486635 6.591414 8.947329 10.105385 9.273208 11.374176 10.646763 11.626692 1.102430 3.741491 4.502159 6.450195 5.052551 6.741584 10.079579 8.580168 12.266071 11.046666 12.677290 1.798984 0.000000 2.038964 3.860583 8.084794 5.727137 3.358358 4.131459 4.381640 6.199229 5.528438 6.852143 9.215531 10.397797 9.421543 11.587551 10.728283 11.744921 1.101357 5.192804 4.332959 7.291639 6.269206 6.743645 10.454433 8.700917 12.498005 11.054548 12.754412 1.809530 1.809577 0.000000 4.912466 2.133308 7.057734 5.174543 4.127873 2.784967 5.123268 4.186894 2.854561 6.562659 8.472386 9.119169 9.421870 10.528548 10.791655 11.300056 4.751099 1.106996 6.121790 4.710923 2.314993 7.328931 8.611317 9.195939 11.120114 11.560531 12.390408 4.212940 4.575391 5.819659 0.000000 4.912160 2.133219 7.056528 5.171304 4.127250 2.784427 5.121491 4.183825 2.853373 6.558398 8.452943 9.237594 9.251671 10.621926 10.632577 11.264048 4.761715 1.106978 6.120511 4.707648 2.316060 7.327497 8.855520 8.903024 11.296784 11.313669 12.349693 4.597101 4.219738 5.830242 1.810393 0.000000 4.846121 2.046284 8.249003 6.121985 4.476815 3.333584 5.739420 5.342733 3.940952 7.581929 9.665467 10.474416 10.446440 11.873039 11.848913 12.511009 4.214913 1.100040 6.619146 6.025523 3.609591 8.218399 10.081153 10.055909 12.552030 12.511962 13.605965 3.755340 3.732251 5.194312 1.804567 1.804694 0.000000 1.2539212 0.1417293 0.1294098 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= 199 200 200 200 200 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 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= 9591 NPrTT= 49251 LenC2= 7985 LenP2D= 25727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.458651415253 -784.533920037727 -0.075268622474 -784.667872544598 -0.133952506871 -784.682450924117 -0.014578379519 -784.702924236349 -0.020473312232 -784.705704413533 -0.002780177184 -784.705874345988 -0.000169932455 -784.705899386319 -0.000025040331 -784.705904073436 -0.000004687117 -784.705917175123 -0.000013101687 -784.705917205012 -0.000000029889 -784.705917351891 -0.000000146879 -784.705917394462 -0.000000042571 -784.705917404084 -0.000000009623 -784.705917404376 -0.000000000292 -784.705917404456 -0.000000000079 -784.705917404436 0.000000000020 -784.705917404 17 7.816139737174e+02 -4.162101101853e+03 1.429144827639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34753779e+00 -4.14549053e-01 9.85273574e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000166345 0.003789988 -0.000938988 -0.006179264 -0.006761536 0.001715081 0.016926514 -0.002144187 0.004312370 0.015364907 0.012282108 -0.004677032 0.013002864 0.002614733 -0.001063969 -0.000666132 0.015637322 -0.003529708 0.004093858 -0.006664170 0.000789651 0.001702446 -0.016214476 0.004064595 0.008090970 -0.007197759 0.001510444 -0.019236753 -0.002848829 -0.000898085 -0.019876183 -0.004932958 0.002675179 -0.001640080 -0.003298812 0.004070763 -0.003265504 0.002414854 -0.003680589 0.005609800 -0.001042727 0.008921354 0.004314080 0.003936757 -0.008649571 0.011455921 0.001000517 -0.001207584 -0.007185141 0.016270887 -0.003636244 -0.009294857 0.008434860 -0.001708716 0.000111534 0.003022079 -0.000806704 0.002104652 0.001553444 -0.000429711 -0.002329324 -0.003909973 0.000952634 0.005730506 0.002756958 -0.000082552 -0.002973503 -0.001475684 0.002002433 -0.004400199 0.000231516 -0.004102804 0.002581689 -0.000767769 0.003600280 0.001975711 0.001251647 -0.004010521 0.005516230 0.000100832 -0.000662570 -0.005953388 0.000805224 0.001572647 -0.006078019 0.000237768 -0.001124681 -0.007660986 0.002413152 -0.000184246 0.001109507 -0.005838573 0.006523836 0.000678795 -0.008127512 -0.003263242 -0.003464307 -0.007529682 0.001946251 0.019876183 0.006357235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.717936045954 -784.717955094978 -0.000019049024 -784.717954967585 0.000000127393 -784.717955172696 -0.000000205111 -784.717955212786 -0.000000040090 -784.717955215159 -0.000000002372 -784.717955215227 -0.000000000069 -784.717955215265 -0.000000000038 -784.717955215235 0.000000000031 -784.717955215 9 7.808084130537e+02 -4.132790660090e+03 1.414983416688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804042 -18.788093 -13.993204 -9.974721 -9.969841 -9.961491 -9.940987 -9.940813 -9.933447 -9.912926 -9.912271 -9.906318 -9.903783 -9.902287 -9.902160 -9.901876 -9.900812 -9.897728 -0.981478 -0.957449 -0.850078 -0.781299 -0.761838 -0.703845 -0.690418 -0.671720 -0.668855 -0.649847 -0.619086 -0.582494 -0.556989 -0.544135 -0.533634 -0.500903 -0.485329 -0.470456 -0.454308 -0.436444 -0.424892 -0.418670 -0.414602 -0.402425 -0.400985 -0.397240 -0.385705 -0.381579 -0.369625 -0.366906 -0.353113 -0.345832 -0.332435 -0.321688 -0.312871 -0.307896 -0.299610 -0.297373 -0.287964 -0.268746 -0.266607 -0.232240 -0.222011 -0.208945 -0.188847 -0.176430 -0.082900 -0.034447 -0.032648 -0.018175 0.018812 0.020128 0.054435 0.082141 0.093381 0.102639 0.106526 0.114182 0.114608 0.120972 0.136835 0.143656 0.145911 0.147297 0.157019 0.157899 0.164612 0.168408 0.175157 0.179172 0.184820 0.195504 0.199850 0.217075 0.218284 0.221361 0.231010 0.240514 0.245914 0.253238 0.258510 0.268452 0.274376 0.280202 0.285502 0.290922 0.293934 0.303688 0.310468 0.321091 0.334948 0.337596 0.340566 0.341787 0.352083 0.357341 0.360030 0.365041 0.372033 0.380362 0.389513 0.394315 0.401619 0.402751 0.405639 0.408640 0.415135 0.421792 0.425762 0.428603 0.431742 0.443084 0.456193 0.464333 0.471054 0.487670 0.495655 0.510867 0.512378 0.536606 0.571170 0.578336 0.586881 0.607979 0.609855 0.627145 0.637277 0.644056 0.648189 0.654439 0.679380 0.690022 0.708426 0.735091 0.746657 0.761579 0.804294 0.807758 0.840254 0.861925 0.878808 0.881414 0.911201 0.924102 0.925661 0.952248 0.956826 0.963568 0.991365 1.004187 1.022374 1.027018 1.034405 1.044422 1.080183 1.084435 1.087167 1.092498 1.120869 1.136646 1.145570 1.165692 1.168725 1.230390 1.268569 1.290909 1.304120 1.318134 1.392056 1.453886 1.480148 1.533922 1.772301 1.779131 22.262919 22.338279 22.505795 22.514213 22.528825 22.545000 22.559363 22.579692 22.614150 22.637629 22.672468 22.673564 22.731893 22.773737 22.785819 31.569801 41.547910 41.559681 29.116517 29.116727 22.045478 15.956670 15.956220 15.958316 15.958456 15.954386 15.956096 15.953965 15.954251 15.953374 15.955998 15.954127 15.956013 15.955089 15.956335 15.954778 2.498520 2.599424 1.901891 1.569700 1.559028 1.699660 1.668462 1.627072 1.644766 1.680420 1.677163 1.682575 1.450865 1.492356 1.604093 1.527437 1.561182 1.195497 1.573344 1.390718 1.167671 1.325882 1.459157 1.254958 1.179797 1.346402 1.379140 1.308225 1.239192 1.326562 1.120178 1.351760 1.297148 1.412977 1.436465 1.206319 1.999208 1.513976 1.694192 2.136202 1.412342 1.407924 1.135935 1.587891 1.674712 1.813023 1.600078 1.493507 1.373844 1.591633 1.834420 1.928463 1.959973 1.236266 1.506511 1.275010 1.676639 1.308976 1.682708 1.282944 1.137426 1.176927 1.523756 1.211033 1.411944 1.182250 1.842840 1.493457 1.457303 1.650446 1.224343 1.658414 1.740444 1.095736 1.524586 0.923403 1.305447 1.632717 1.249575 1.516075 1.286685 1.532608 1.278108 1.385373 1.327898 1.488567 1.947613 1.906842 1.432009 1.839507 1.282377 1.379228 1.561057 1.574559 1.734695 1.383103 1.899881 1.899685 1.793982 1.697949 1.594823 1.973291 1.625052 1.603904 1.745527 1.768774 2.044731 1.870691 1.774832 1.995127 1.739226 2.314075 2.238679 2.143984 1.845487 1.909546 2.210462 1.582798 1.713229 1.876460 2.542596 2.382710 2.535320 2.290920 2.266509 2.753820 2.895045 1.950437 1.942899 2.031612 3.015217 2.270452 2.507146 2.426367 2.740814 2.585611 2.431646 2.586744 2.774530 2.561051 2.784017 2.813226 2.897502 2.940360 2.874000 2.840531 2.896808 2.935847 2.896291 2.804880 2.679468 2.528336 2.933017 2.943650 2.870484 2.555878 2.681842 2.860346 2.669810 2.926089 2.910568 2.556860 2.757066 2.691620 2.759885 2.746919 2.680958 2.946429 3.002348 2.977808 2.896639 3.968542 5.388024 5.415963 57.410501 57.409577 57.390546 57.403835 57.399887 57.408701 57.405808 57.405896 57.403566 57.391521 57.391280 57.394088 57.399595 57.380772 57.382310 80.067337 105.842664 105.840697 7.808084130537D+02 PT1987.200S 2018-01-11T03:54:14.000+01:00 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258989 -0.289411 -0.097942 0.492018 0.205392 0.224143 -0.518628 -0.421694 -0.320099 -0.401974 0.301247 -0.395967 -0.379973 -0.203695 -0.215777 -0.256238 -0.502885 -0.537490 0.258445 0.273405 0.245353 0.229903 0.253050 0.248516 0.228901 0.227624 0.230280 0.230453 0.231028 0.220715 0.229682 0.229546 0.241057 0.00000 -9.96149 -9.94099 -9.94081 -9.93345 -9.91293 -9.91227 -9.90632 -9.90378 -9.90229 -9.90216 -9.90188 -9.90081 -9.89773 -0.98148 -0.95745 -0.85008 -0.78130 -0.76184 -0.70384 -0.69042 -0.67172 -0.66886 -0.64985 -0.61909 -0.58249 -0.55699 -0.54414 -0.53363 -0.50090 -0.48533 -0.47046 -0.45431 -0.43644 -0.42489 -0.41867 -0.41460 -0.40242 -0.40098 -0.39724 -0.38571 -0.38158 -0.36962 -0.36691 -0.35311 -0.34583 -0.33243 -0.32169 -0.31287 -0.30790 -0.29961 -0.29737 -0.28796 -0.26875 -0.26661 -0.23224 -0.22201 -0.20894 -0.18885 -0.17643 -0.08290 -0.03445 -0.03265 -0.01817 0.01881 0.02013 0.05444 0.08214 0.09338 0.10264 0.10653 0.11418 0.11461 0.12097 0.13683 0.14366 0.14591 0.14730 0.15702 0.15790 0.16461 0.16841 0.17516 0.17917 0.18482 0.19550 0.19985 0.21708 0.21828 0.22136 0.23101 0.24051 0.24591 0.25324 0.25851 0.26845 0.27438 0.28020 0.28550 0.29092 0.29393 0.30369 0.31047 0.32109 0.33495 0.33760 0.34057 0.34179 0.35208 0.35734 0.36003 0.36504 0.37203 0.38036 0.38951 0.39431 0.40162 0.40275 0.40564 0.40864 0.41513 0.42179 0.42576 0.42860 0.43174 0.44308 0.45619 0.46433 0.47105 0.48767 0.49566 0.51087 0.51238 0.53661 0.57117 0.57834 0.58688 0.60798 0.60985 0.62715 0.63728 0.64406 0.64819 0.65444 0.67938 0.69002 0.70843 0.73509 0.74666 0.76158 0.80429 0.80776 0.84025 0.86192 0.87881 0.88141 0.91120 0.92410 0.92566 0.95225 0.95683 0.96357 0.99137 1.00419 1.02237 1.02702 1.03440 1.04442 1.08018 1.08444 1.08717 1.09250 1.12087 1.13665 1.14557 1.16569 1.16873 1.23039 1.26857 1.29091 1.30412 1.31813 1.39206 1.45389 1.48015 1.53392 1.77230 1.77913 22.26292 22.33828 22.50580 22.51421 22.52882 22.54500 22.55936 22.57969 22.61415 22.63763 22.67247 22.67356 22.73189 22.77374 22.78582 31.56980 41.54791 41.55968 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 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13230 0.85942 0.94167 0.89843 1.00945 1.13132 1.29440 0.18947 0.35816 0.46845 1.13231 0.85939 0.94128 0.90710 1.03891 1.10661 1.28831 0.26311 0.28678 0.46123 1.15968 0.83037 0.87612 0.76278 0.94053 1.10140 0.89560 -0.03688 0.27316 0.28345 1.17434 0.81395 0.75533 0.41820 0.90568 0.90555 0.80381 -0.13534 -0.29086 0.15767 1.17441 0.81394 0.76809 0.33301 0.89684 0.81356 0.83265 -0.05281 0.01455 0.18459 1.17442 0.81398 0.76934 0.32616 0.76021 0.92607 0.85092 -0.01571 -0.01846 0.19633 1.17433 0.81399 0.74745 0.58119 0.90335 0.92711 0.79733 0.13927 0.17522 0.24718 1.17436 0.81399 0.74876 0.58534 0.92542 0.91590 0.77449 0.12138 0.15232 0.21515 1.17432 0.81407 0.74655 0.53179 0.92023 0.90711 0.81068 0.00020 0.13507 0.27132 1.17446 0.81398 0.77027 0.54619 0.91395 0.91020 0.74538 0.03854 0.26058 0.21839 1.17441 0.81407 0.76809 0.36715 0.85140 0.82914 0.89166 -0.07598 0.11158 0.00406 1.17440 0.81406 0.75444 0.55041 0.91596 0.81377 0.87837 0.04270 0.22022 0.21386 1.17438 0.81409 0.75224 0.53111 0.92610 0.80312 0.88609 0.07887 0.22146 0.16617 1.17442 0.81417 0.75650 0.51467 0.92246 0.80739 0.87304 0.03639 0.18573 0.11875 1.17442 0.81414 0.75557 0.52551 0.91343 0.80734 0.88116 -0.00905 0.21077 0.14628 1.17441 0.81418 0.75473 0.53132 0.93533 0.80708 0.86062 0.14577 0.16587 0.06174 1.17437 0.81429 0.75177 0.67545 0.67266 0.97693 0.97602 0.05631 0.19126 0.20450 1.17435 0.81430 0.74845 0.68754 0.93571 0.75510 0.94212 0.21216 0.08957 0.17695 0.51035 0.23657 0.51052 0.21532 0.51569 0.24507 0.51398 0.26779 0.51329 0.23652 0.51520 0.24480 0.51613 0.25826 0.51604 0.26053 0.51592 0.25715 0.51272 0.25775 0.51269 0.25683 0.51409 0.26135 0.51135 0.26169 0.51133 0.26142 0.51302 0.24371 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283072 -0.285042 -0.086213 0.491661 0.221166 0.216724 -0.506406 -0.427097 -0.311338 -0.391931 0.264397 -0.378178 -0.353624 -0.203525 -0.219573 -0.251058 -0.493549 -0.536259 0.253082 0.274153 0.239241 0.218232 0.250191 0.239994 0.225618 0.223430 0.226927 0.229532 0.230485 0.224556 0.226954 0.227253 0.243268 0.00000 -1.35038818e+00 -3.34948593e-01 1.13867701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4323 -0.8514 0.2894 3.5482 -75.7668 -100.9814 -104.5977 9.3537 -4.2747 -7.0967 18.0152 -7.1994 -10.8157 9.3537 -4.2747 -7.0967 -92.9229 -28.6590 -29.8097 -40.9896 -25.7589 6.5594 3.3967 -8.8920 -4.0524 -7.3862 -7854.8420 -915.0264 -395.8375 209.1333 49.2432 156.8895 156.9139 92.1305 162.4665 -1590.1996 -1562.6832 -211.5937 -106.8164 19.4479 54.4271 0 -784.7179552 4.597E-9 2.565E-5 13.3938344,-5.3526144,-8.04122,6.9542496,-3.1781176,-5.2761975 C01[X(C15H15N1O2)] -1.3503882 -0.3349486 0.1138677 @ -0.000001675 -0.000023072 -0.000101951 -0.000011969 0.000030206 -0.000029238 -0.000035158 0.000010623 -0.000007303 0.000025816 0.000009753 -0.000000490 0.000067771 0.000025898 0.000069894 -0.000026722 -0.000006601 -0.000015861 -0.000030179 -0.000005606 0.000020228 0.000029880 -0.000011591 -0.000014562 -0.000000387 0.000007994 0.000011120 -0.000082726 -0.000017155 0.000004776 0.000083505 -0.000019159 0.000000423 0.000041191 0.000007838 0.000008592 -0.000076282 0.000006182 0.000019182 -0.000036684 -0.000026487 0.000005302 0.000066999 0.000014134 0.000010835 -0.000010422 0.000025211 -0.000033742 -0.000018254 0.000012304 0.000022707 -0.000013480 -0.000008348 0.000006003 0.000000251 0.000004527 0.000000743 -0.000003801 -0.000003023 0.000001953 -0.000007317 -0.000011841 -0.000007562 0.000026883 0.000010545 -0.000004947 -0.000005964 -0.000012548 -0.000003625 -0.000003720 -0.000003480 -0.000004175 0.000003610 0.000002546 0.000007897 -0.000003189 0.000003056 -0.000007418 0.000007379 -0.000001940 -0.000001991 -0.000007223 -0.000010435 0.000024670 -0.000001883 0.000005150 0.000006543 -0.000000623 0.000010164 0.000016462 0.000010471 -0.000011749 0.000009088 0.000010006 -0.000013367 -0.000011371 0.000003896 0.000000272 -0.000002183 226.16599999999988 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000238777 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23179.inp" -scrdir="/scratch/" chk=000238777-Freq.chk nprocshared=4 mem=7GB #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 000238777 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000107 0.000036 0.092677 0.030140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.2808683679 210 492 210 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.950352 0.000000 6.053930 6.549648 0.000000 3.688654 4.258081 2.437150 0.000000 1.400588 2.430587 4.909984 2.476825 0.000000 2.546167 1.407939 5.157595 2.850748 1.433160 0.000000 2.353373 3.715676 3.703247 1.417622 1.411905 2.444819 0.000000 4.246493 3.766183 2.918599 1.420167 2.854134 2.463273 2.442671 0.000000 3.798770 2.486680 4.320421 2.443835 2.463026 1.420837 2.801984 1.403941 0.000000 4.840242 5.726846 1.312065 1.469563 3.806409 4.319974 2.493716 2.524247 3.801499 0.000000 7.216625 7.942734 1.420334 3.750905 6.178035 6.542843 4.876207 4.336909 5.738828 2.384021 0.000000 8.387212 8.871816 2.429893 4.828484 7.283936 7.500188 6.043654 5.162533 6.546921 3.583937 1.422626 0.000000 7.507211 8.623876 2.508600 4.407457 6.646314 7.225119 5.276488 5.246779 6.605003 2.980353 1.426522 2.453721 0.000000 9.602273 10.244433 3.731518 6.128509 8.565656 8.861570 7.270716 6.547631 7.939581 4.790807 2.458836 1.409446 2.828151 0.000000 8.851055 10.032646 3.782827 5.805632 8.035459 8.632301 6.652529 6.613899 7.987400 4.361660 2.460103 2.824821 1.410829 2.445544 0.000000 9.816144 10.775161 4.265944 6.547020 8.903542 9.371133 7.539904 7.179098 8.582049 5.111296 2.847259 2.451389 2.453406 1.416221 1.415077 0.000000 1.472612 2.763644 7.407268 4.989130 2.524956 3.084826 3.748902 5.283219 4.499039 6.240579 8.623975 9.761030 8.956636 11.010178 10.310382 11.265756 0.000000 4.414163 1.464826 7.187075 5.133782 3.764993 2.459892 4.904708 4.271780 2.867869 6.577311 8.605129 9.391744 9.423153 10.791540 10.818974 11.448853 4.122567 0.000000 2.489255 4.573121 4.032520 2.191527 2.144736 3.424012 1.095950 3.445390 3.897657 2.723052 4.974996 6.218113 5.121918 7.319405 6.422749 7.414814 3.960970 5.862832 0.000000 5.338444 4.666236 2.598676 2.169014 3.947649 3.460382 3.428582 1.093660 2.183978 2.733737 3.942974 4.547988 5.026175 5.940064 6.310749 6.705781 6.365500 4.927513 4.345526 0.000000 4.710221 2.737284 4.982674 3.430717 3.454009 2.178733 3.895926 2.159078 1.093951 4.680200 6.381680 7.038420 7.348966 8.438067 8.696869 9.187222 5.191687 2.515751 4.991601 2.506818 0.000000 4.833137 6.262486 2.122680 2.193232 4.069570 4.889403 2.658413 3.487421 4.636802 1.111658 2.658744 3.946374 2.774467 4.942939 4.077291 5.003343 6.296316 7.274862 2.415178 3.827546 5.601282 0.000000 8.437994 8.607559 2.611138 4.833248 7.250641 7.288512 6.129425 4.906175 6.223290 3.819338 2.166309 1.094779 3.436849 2.188510 3.919310 3.451447 9.741395 8.993361 6.459445 4.163463 6.586662 4.395896 0.000000 6.853406 8.179317 2.766008 4.095011 6.106981 6.809965 4.751559 5.088518 6.357409 2.792883 2.188708 3.448330 1.096530 3.924075 2.176720 3.445068 8.297667 9.077060 4.485490 5.063684 7.184033 2.373444 4.340945 0.000000 10.506439 11.002737 4.600875 6.990661 9.432279 9.643559 8.176173 7.286108 8.649986 5.718007 3.448755 2.171871 3.924037 1.095897 3.439999 2.181135 11.891137 11.464086 8.274587 6.590419 9.061823 5.934645 2.521291 5.019867 0.000000 9.263311 10.651476 4.675391 6.484099 8.565431 9.267924 7.182835 7.392072 8.728243 5.073156 3.450944 3.920802 2.172624 3.439813 1.096184 2.179479 10.721412 11.510305 6.828143 7.176062 9.486361 4.623748 5.015159 2.500217 4.347375 0.000000 10.849960 11.866910 5.361265 7.633089 9.970638 10.462161 8.596544 8.273485 9.676532 6.189732 3.942763 3.444194 3.445413 2.184265 2.182432 1.095506 12.307059 12.543315 8.422522 7.784740 10.272546 6.022550 4.360081 4.348546 2.516294 2.512739 0.000000 2.137442 2.545328 7.671711 5.263159 2.863379 3.104237 4.145331 5.387547 4.476163 6.570818 8.938202 9.970074 9.414169 11.258608 10.775857 11.631906 1.102556 3.754300 4.484142 6.433127 5.044261 6.717746 9.840210 8.855106 12.075515 11.269147 12.686731 0.000000 2.137421 2.532226 7.696244 5.281487 2.872952 3.108764 4.162084 5.403437 4.486635 6.591414 8.947329 10.105386 9.273208 11.374177 10.646763 11.626692 1.102431 3.741492 4.502159 6.450195 5.052552 6.741585 10.079579 8.580168 12.266071 11.046666 12.677291 1.798984 0.000000 2.038964 3.860583 8.084794 5.727137 3.358358 4.131460 4.381640 6.199229 5.528437 6.852144 9.215530 10.397797 9.421543 11.587551 10.728283 11.744921 1.101357 5.192805 4.332959 7.291639 6.269206 6.743645 10.454433 8.700917 12.498006 11.054548 12.754412 1.809530 1.809577 0.000000 4.912466 2.133308 7.057734 5.174543 4.127872 2.784966 5.123268 4.186893 2.854560 6.562659 8.472385 9.119169 9.421869 10.528548 10.791655 11.300056 4.751099 1.106996 6.121789 4.710923 2.314992 7.328931 8.611317 9.195938 11.120114 11.560532 12.390407 4.212940 4.575392 5.819660 0.000000 4.912159 2.133219 7.056528 5.171305 4.127250 2.784427 5.121491 4.183825 2.853372 6.558398 8.452943 9.237594 9.251671 10.621926 10.632577 11.264048 4.761714 1.106978 6.120511 4.707648 2.316060 7.327496 8.855520 8.903024 11.296784 11.313669 12.349693 4.597101 4.219738 5.830242 1.810394 0.000000 4.846121 2.046284 8.249003 6.121986 4.476815 3.333584 5.739421 5.342732 3.940951 7.581929 9.665467 10.474416 10.446440 11.873039 11.848913 12.511010 4.214913 1.100040 6.619146 6.025524 3.609591 8.218399 10.081153 10.055909 12.552030 12.511962 13.605965 3.755340 3.732252 5.194312 1.804567 1.804694 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,17,16,14,15,12,13,8,9,7,10,4,11,6,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33OON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s5;s4;s6s8;s3s4;s3;s11;s11;s12;s13;s14s15;s1;s2;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2539212 0.1417293 0.1294098 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= 9591 NPrTT= 49251 LenC2= 7985 LenP2D= 25727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.485890340437 -784.547823475866 -0.061933135429 -784.673816845759 -0.125993369893 -784.691676743568 -0.017859897808 -784.714420355112 -0.022743611544 -784.717669127197 -0.003248772085 -784.717843936696 -0.000174809499 -784.717874651176 -0.000030714480 -784.717879574338 -0.000004923162 -784.717917696497 -0.000038122158 -784.717917660028 0.000000036469 -784.717917896181 -0.000000236153 -784.717917945958 -0.000000049777 -784.717917961888 -0.000000015930 -784.717917962372 -0.000000000484 -784.717917962403 -0.000000000030 -784.717917962408 -0.000000000005 -784.717917962 17 7.808086610005e+02 -4.132791265810e+03 1.414983818479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139821. 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= 22155 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= 9.34D-15 1.00D-09 XBig12= 1.17D+03 2.41D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 2.42D+02 2.92D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 9.72D-01 9.87D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.05D-04 2.11D-03. 73 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.79D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.13D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.24D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.585 -3.821 169.861 3.451 9.783 89.859 676.669 8.757 354.468 8.142 26.444 146.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.800S 2018-01-11T04:02:18.000+01:00 -18.80404 -18.78809 -13.99320 -9.97471 -9.96983 -9.96149 -9.94099 -9.94081 -9.93344 -9.91292 -9.91226 -9.90631 -9.90378 -9.90228 -9.90215 -9.90187 -9.90080 -9.89772 -0.98148 -0.95745 -0.85008 -0.78130 -0.76183 -0.70384 -0.69041 -0.67172 -0.66885 -0.64985 -0.61909 -0.58249 -0.55698 -0.54413 -0.53363 -0.50090 -0.48533 -0.47045 -0.45431 -0.43644 -0.42489 -0.41867 -0.41460 -0.40242 -0.40099 -0.39724 -0.38570 -0.38158 -0.36962 -0.36690 -0.35311 -0.34583 -0.33243 -0.32168 -0.31287 -0.30789 -0.29961 -0.29737 -0.28796 -0.26874 -0.26660 -0.23224 -0.22201 -0.20895 -0.18884 -0.17643 -0.08289 -0.03445 -0.03265 -0.01817 0.01882 0.02012 0.05444 0.08214 0.09340 0.10265 0.10653 0.11419 0.11462 0.12097 0.13684 0.14367 0.14591 0.14730 0.15703 0.15792 0.16462 0.16841 0.17516 0.17917 0.18482 0.19551 0.19985 0.21709 0.21829 0.22138 0.23102 0.24052 0.24592 0.25323 0.25852 0.26846 0.27440 0.28022 0.28559 0.29096 0.29395 0.30368 0.31051 0.32114 0.33497 0.33761 0.34056 0.34179 0.35210 0.35737 0.36005 0.36505 0.37203 0.38037 0.38955 0.39433 0.40164 0.40275 0.40568 0.40863 0.41519 0.42181 0.42579 0.42862 0.43174 0.44310 0.45619 0.46435 0.47105 0.48768 0.49567 0.51092 0.51243 0.53660 0.57117 0.57834 0.58687 0.60801 0.60986 0.62716 0.63729 0.64401 0.64818 0.65444 0.67937 0.69000 0.70842 0.73509 0.74667 0.76159 0.80428 0.80778 0.84027 0.86196 0.87884 0.88142 0.91121 0.92410 0.92567 0.95227 0.95684 0.96358 0.99137 1.00422 1.02239 1.02702 1.03442 1.04444 1.08024 1.08444 1.08717 1.09252 1.12091 1.13661 1.14556 1.16569 1.16875 1.23041 1.26856 1.29093 1.30416 1.31813 1.39206 1.45389 1.48018 1.53392 1.77231 1.77913 22.26293 22.33829 22.50579 22.51422 22.52883 22.54501 22.55937 22.57970 22.61416 22.63764 22.67247 22.67357 22.73190 22.77374 22.78583 31.56981 41.54791 41.55968 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283084 -0.284998 -0.086267 0.491645 0.221267 0.216489 -0.506324 -0.427151 -0.311278 -0.391827 0.264419 -0.378224 -0.353546 -0.203527 -0.219583 -0.251061 -0.493527 -0.536190 0.253014 0.274179 0.239222 0.218210 0.250174 0.239976 0.225626 0.223427 0.226931 0.229531 0.230489 0.224549 0.226952 0.227249 0.243242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.283084 -0.284998 -0.086267 0.491645 0.221267 0.216489 -0.253310 -0.152972 -0.072057 -0.173617 0.264419 -0.128050 -0.113571 0.022098 0.003844 -0.024130 0.191041 0.161252 0.00000 1.34116252e+00 -3.77130425e-01 9.06957777e-02 3.86584767e+02 -3.82119655e+00 1.69860565e+02 3.45082787e+00 9.78347970e+00 8.98593830e+01 -62.3907 -9.2234 -5.6585 0.0005 0.0005 0.0008 1.6557 31.4708 37.7588 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 -62.3893 31.4505 37.7324 50.7908 82.0023 117.9098 140.8614 157.4626 195.9117 198.3474 228.2179 245.4672 259.3400 272.4983 307.3262 342.6799 374.1268 409.2291 444.0382 459.5729 473.0817 506.1705 522.6775 607.7513 608.3673 613.4931 631.7435 695.4815 702.1483 726.2267 750.6728 771.2496 812.5851 834.7218 839.4316 881.9258 894.0816 912.4564 953.4593 967.7680 979.0036 981.1269 987.1187 988.6134 1009.7222 1020.6821 1079.1094 1103.9820 1107.7437 1111.2084 1145.9407 1154.1210 1164.7210 1170.5256 1182.1895 1194.9803 1216.3464 1256.0060 1296.1973 1308.5658 1344.6032 1376.0573 1392.0569 1403.6725 1437.2264 1438.2911 1448.1798 1456.7837 1463.4972 1467.6603 1472.8088 1475.1471 1500.6242 1566.2541 1576.1969 1591.2810 1614.3043 1618.5209 2943.4868 2963.8855 2996.9515 3054.0254 3103.9207 3120.3046 3120.8793 3124.1476 3130.0406 3141.9456 3143.1653 3153.3824 3155.2281 3167.9104 3174.8027 3.0560 3.8370 4.8857 4.9689 3.5757 4.9595 3.3118 3.8228 1.2302 3.5196 5.1640 1.3071 3.2631 3.2040 3.6635 4.2978 3.9880 2.9067 5.3255 3.3578 5.0839 6.8189 3.3264 4.7689 4.9218 5.9047 5.7131 1.8410 5.5790 3.2835 4.0230 2.0916 1.4081 2.5017 1.7559 1.4945 3.6066 1.6718 1.3358 1.3965 2.3512 8.1828 1.7316 1.8186 3.7397 2.1162 1.5273 2.0931 1.2511 1.2567 1.4356 1.4479 1.3562 1.1874 1.3111 2.3451 2.0126 2.0507 2.0656 1.4357 2.0763 6.1593 5.0405 2.3308 1.8376 1.4179 1.3370 1.0531 1.0493 1.0525 1.3923 1.5801 2.8403 8.0126 5.9811 6.2828 6.6678 6.4899 1.0860 1.0325 1.0285 1.1043 1.1049 1.1049 1.0848 1.0999 1.0873 1.0935 1.0912 1.0869 1.0957 1.1006 1.0963 0.0070 0.0022 0.0041 0.0076 0.0142 0.0406 0.0387 0.0558 0.0278 0.0816 0.1585 0.0464 0.1293 0.1402 0.2039 0.2974 0.3289 0.2868 0.6187 0.4178 0.6704 1.0293 0.5354 1.0378 1.0733 1.3094 1.3434 0.5247 1.6206 1.0203 1.3357 0.7330 0.5478 1.0270 0.7290 0.6849 1.6986 0.8201 0.7155 0.7706 1.3277 4.6409 0.9941 1.0472 2.2464 1.2989 1.0479 1.5030 0.9045 0.9142 1.1108 1.1363 1.0839 0.9585 1.0796 1.9730 1.7544 1.9061 2.0448 1.4485 2.2117 6.8716 5.7549 2.7058 2.2364 1.7282 1.6521 1.3168 1.3241 1.3357 1.7794 2.0258 3.7684 11.5810 8.7549 9.3734 10.2377 10.0167 5.5436 5.3439 5.4429 6.0684 6.2720 6.3383 6.2252 6.3251 6.2764 6.3600 6.3517 6.3677 6.4269 6.5077 6.5103 8.6101 1.5185 0.9043 1.6675 2.7205 6.4232 0.1970 2.8748 2.3611 1.0859 1.6551 0.1171 7.5765 1.4644 6.9855 6.1520 2.5546 1.7394 13.1699 4.7874 5.8543 12.1115 9.5754 25.2261 7.5588 3.1908 3.1968 46.2606 13.8570 8.0665 18.4889 40.5712 37.2586 13.6786 1.6578 20.1530 23.7496 15.0185 0.5543 0.9608 14.9458 66.7313 7.6525 3.9956 41.0201 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