Gaussian 09 GINC-KIMIK2026 CBGUSER 000036679 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30759.inp" -scrdir="/scratch/" chk=000036679.chk nprocshared=4 mem=7GB #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 000036679 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 13 10 13 27 13 14 15 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 25 26 28 29 30 31 32 33 1.2329 1.417 1.3972 1.0141 1.4143 1.4574 1.4614 1.4915 1.5403 1.5405 1.0987 1.3948 1.3949 1.0953 1.0953 1.0958 1.0957 1.0954 1.0954 1.3949 1.0868 1.395 1.0866 1.384 1.384 1.0864 1.0787 1.0937 1.0938 1.0927 1.0943 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 1 1 2 3 3 3 28 28 29 3 3 3 31 31 32 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 27 27 14 15 15 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 11 12 12 10 25 25 10 26 26 2 3 3 28 29 30 29 30 30 31 32 33 32 33 33 127.6139 113.7198 118.6662 122.1164 122.1231 115.7605 112.4755 112.47 108.8246 109.8211 106.4478 106.4371 120.0075 119.9878 120.0047 111.9703 110.5114 110.7922 107.7098 107.8292 107.8685 110.7965 110.5005 111.9647 107.8757 107.8346 107.7103 119.9935 120.9615 119.045 119.9935 121.1533 118.8532 119.2091 119.2289 121.562 119.2237 119.4111 121.3652 119.2225 114.9327 125.8447 124.2822 121.8162 113.8917 108.8108 108.8078 111.2473 109.8505 109.0619 109.0504 110.4446 109.2845 109.4655 108.8545 108.7406 110.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 27 27 10 10 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 2 2 12 12 2 2 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 11 12 1 3 1 3 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 179.9963 0.0001 -0.011 179.9928 -1.1254 -179.9991 178.8822 0.0085 0.0019 178.9067 -179.9974 -1.0927 -120.3979 119.9339 -0.2239 59.6015 -60.0667 179.7755 -178.2517 62.0241 -58.5539 1.7489 -117.9753 121.4467 -117.6989 62.3048 117.6751 -62.3212 -0.0036 -179.9999 -65.2969 174.6272 55.1235 60.7737 -59.3022 -178.8059 175.6099 55.534 -63.9697 -55.1243 -174.6326 65.3021 178.802 59.2937 -60.7716 63.959 -55.5493 -175.6146 179.9989 -0.0014 -0.0047 179.9949 -179.9943 0.0303 0.0094 -179.966 -0.0002 -179.9941 -179.9998 0.0063 -0.0091 -179.88 179.9669 0.0959 -179.9957 -0.002 0.0004 179.9942 -179.9996 -0.144 0.0042 179.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 8001 NPrTT= 40272 LenC2= 7102 LenP2D= 23297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.16D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00265 0.00878 0.00878 0.00931 0.01059 0.01466 0.01501 0.01601 0.01625 0.01676 0.01728 0.02030 0.02156 0.02156 0.02157 0.02184 0.02221 0.02234 0.02282 0.03893 0.04695 0.05406 0.05421 0.05471 0.05480 0.05794 0.07036 0.07338 0.07532 0.07701 0.13212 0.15786 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16048 0.16325 0.16872 0.18387 0.21988 0.22931 0.22989 0.23812 0.24218 0.24729 0.25000 0.25004 0.25885 0.28476 0.28499 0.33389 0.33722 0.33892 0.34157 0.34174 0.34199 0.34200 0.34236 0.34273 0.34349 0.34358 0.34363 0.34385 0.34493 0.35113 0.35193 0.35216 0.35639 0.36517 0.37384 0.38687 0.41737 0.42419 0.43344 0.45284 0.45477 0.46023 0.46485 0.47496 0.48228 0.57369 0.84628 RFO step: Lambda=-1.85230620D-06. 1 2 3 0.00239606 0.00000448 0.00000000 0.00000198 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40270 2.69049 2.65634 1.92828 2.65403 2.77970 2.77685 2.89363 2.93409 2.93405 2.09633 2.67777 2.68189 2.08983 2.09069 2.08808 2.08809 2.09068 2.08983 2.66351 2.07368 2.66366 2.07345 2.68534 2.68558 2.07659 2.06235 2.09271 2.09270 2.08007 2.08145 2.09797 2.09730 2.22918 1.99842 2.05558 2.06226 2.15648 2.06444 1.94946 1.94958 1.87393 1.93299 1.87687 1.87702 2.11203 2.12425 2.04691 1.93643 1.93198 1.93989 1.88157 1.87989 1.89200 1.93988 1.93202 1.93644 1.89199 1.87983 1.88161 2.11846 2.08460 2.08012 2.13597 2.08685 2.06036 2.04506 2.16317 2.07496 2.10422 2.08711 2.09185 2.08585 2.11975 2.07759 2.15583 2.13244 1.99492 1.93892 1.93899 1.88323 1.89949 1.90170 1.90081 1.89903 1.96181 1.95930 1.86897 1.86786 1.90233 3.14047 -0.00146 0.00275 -3.13918 -0.00798 3.13539 3.12962 -0.01019 -0.00992 3.12991 3.13546 -0.00789 -2.08293 2.08303 0.00058 1.05507 -1.06215 3.13858 -3.11612 1.10009 -1.05205 0.02927 -2.03771 2.09334 -2.05312 1.08810 2.05424 -1.08772 0.00044 -3.14152 -1.09850 3.09645 0.99283 1.08655 -1.00168 -3.10531 3.13289 1.04466 -1.05897 -0.99395 -3.09758 1.09730 3.10425 1.00062 -1.08769 1.05800 -1.04563 -3.13394 3.14132 -0.00039 0.00009 3.14156 -3.14116 0.00012 0.00007 3.14135 -0.00011 3.14146 -3.14158 -0.00001 -0.00020 3.14071 -3.14148 -0.00057 3.14125 -0.00032 -0.00002 -3.14159 -3.14108 0.00118 0.00017 -3.14076 0.00032 -0.00010 -0.00028 0.00003 -0.00016 0.00006 -0.00001 -0.00011 -0.00017 -0.00017 0.00002 -0.00005 -0.00012 0.00002 -0.00007 -0.00004 -0.00004 -0.00007 0.00002 0.00009 -0.00006 -0.00002 -0.00005 -0.00013 -0.00003 -0.00004 0.00001 -0.00009 -0.00009 -0.00013 -0.00007 -0.00004 -0.00004 -0.00023 0.00008 0.00014 0.00016 -0.00015 -0.00001 -0.00001 -0.00002 0.00009 -0.00001 -0.00002 -0.00002 -0.00003 -0.00011 0.00014 0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00008 0.00001 0.00007 -0.00009 -0.00002 0.00011 0.00027 -0.00035 0.00008 -0.00005 0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00024 0.00015 0.00010 -0.00007 -0.00008 0.00001 0.00007 0.00003 0.00005 0.00012 0.00002 0.00004 -0.00007 -0.00007 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 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-0.00034 0.00001 -0.00017 -0.00009 -0.00033 -0.00034 -0.00039 -0.00022 -0.00017 -0.00018 -0.00039 -0.00003 0.00043 0.00068 -0.00074 0.00007 -0.00008 -0.00010 0.00162 -0.00039 -0.00051 -0.00051 -0.00023 -0.00031 0.00054 0.00029 0.00013 -0.00016 -0.00021 0.00011 -0.00017 -0.00015 0.00011 0.00029 -0.00016 0.00011 -0.00021 -0.00028 -0.00010 0.00038 -0.00037 -0.00022 0.00058 0.00080 -0.00100 0.00020 -0.00014 0.00032 -0.00018 0.00005 0.00033 -0.00038 -0.00073 0.00018 0.00056 -0.00060 -0.00062 0.00019 0.00034 0.00026 0.00046 0.00102 0.00006 0.00025 -0.00049 -0.00047 -0.00044 0.00017 0.00022 -0.00032 -0.00027 0.00267 -0.00241 0.00318 -0.00191 -0.00201 0.00300 -0.00174 0.00327 0.00077 0.00117 0.00086 0.00051 0.00091 0.00060 -0.00082 -0.00092 -0.00058 -0.00055 -0.00065 -0.00031 -0.00027 -0.00020 0.00038 0.00045 0.00006 0.00013 0.00104 0.00103 0.00127 0.00056 0.00055 0.00079 -0.00057 -0.00058 -0.00034 -0.00171 -0.00148 -0.00147 -0.00124 -0.00101 -0.00101 -0.00011 0.00012 0.00012 0.00004 0.00008 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0.00270 -0.00244 0.00321 -0.00194 -0.00205 0.00302 -0.00179 0.00329 0.00077 0.00115 0.00085 0.00051 0.00089 0.00059 -0.00081 -0.00090 -0.00059 -0.00054 -0.00064 -0.00032 -0.00030 -0.00024 0.00042 0.00049 0.00006 0.00013 0.00169 0.00170 0.00192 0.00113 0.00114 0.00136 0.00007 0.00008 0.00030 -0.00239 -0.00218 -0.00216 -0.00184 -0.00163 -0.00161 -0.00078 -0.00056 -0.00054 0.00004 0.00008 -0.00003 0.00002 -0.00006 -0.00003 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00005 0.00005 0.00000 0.00000 -0.00007 -0.00008 -0.00002 -0.00003 2.40312 2.69034 2.65583 1.92829 2.65351 2.77988 2.77670 2.89341 2.93345 2.93339 2.09632 2.67759 2.68154 2.08981 2.09045 2.08791 2.08792 2.09044 2.08982 2.66364 2.07348 2.66349 2.07330 2.68501 2.68560 2.07643 2.06227 2.09239 2.09238 2.07969 2.08124 2.09780 2.09713 2.22880 1.99839 2.05599 2.06293 2.15573 2.06452 1.94935 1.94945 1.87556 1.93258 1.87640 1.87655 2.11182 2.12393 2.04744 1.93671 1.93209 1.93973 1.88136 1.88001 1.89184 1.93974 1.93212 1.93672 1.89184 1.87994 1.88140 2.11818 2.08451 2.08050 2.13561 2.08663 2.06094 2.04584 2.16219 2.07515 2.10409 2.08742 2.09167 2.08589 2.12009 2.07721 2.15512 2.13264 1.99542 1.93835 1.93839 1.88340 1.89983 1.90196 1.90126 1.90001 1.96188 1.95955 1.86850 1.86740 1.90190 3.14064 -0.00124 0.00243 -3.13944 -0.00528 3.13295 3.13283 -0.01213 -0.01198 3.13293 3.13368 -0.00460 -2.08216 2.08418 0.00142 1.05559 -1.06126 3.13917 -3.11693 1.09918 -1.05264 0.02872 -2.03834 2.09302 -2.05342 1.08787 2.05466 -1.08723 0.00050 -3.14139 -1.09681 3.09815 0.99475 1.08767 -1.00055 -3.10395 3.13296 1.04474 -1.05866 -0.99634 -3.09976 1.09514 3.10241 0.99899 -1.08929 1.05722 -1.04620 -3.13448 3.14136 -0.00031 0.00006 3.14158 -3.14122 0.00008 0.00008 3.14138 -0.00009 3.14148 3.14158 -0.00004 -0.00019 3.14074 -3.14149 -0.00057 3.14130 -0.00027 -0.00002 -3.14159 -3.14115 0.00109 0.00015 -3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000078 0.008279 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.288147e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 13 10 13 27 13 14 15 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 25 26 28 29 30 31 32 33 1.2715 1.4237 1.4057 1.0204 1.4045 1.471 1.4694 1.5312 1.5527 1.5526 1.1093 1.417 1.4192 1.1059 1.1063 1.105 1.105 1.1063 1.1059 1.4095 1.0973 1.4095 1.0972 1.421 1.4211 1.0989 1.0913 1.1074 1.1074 1.1007 1.1015 1.1102 1.1098 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 10 10 13 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 2 2 11 8 8 10 9 9 10 1 1 2 3 3 3 28 28 29 3 3 3 31 31 32 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 27 27 14 15 15 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 11 12 12 10 25 25 10 26 26 2 3 3 28 29 30 29 30 30 31 32 33 32 33 33 127.7226 114.5009 117.7761 118.1589 123.5569 118.2838 111.696 111.7025 107.3685 110.7522 107.5367 107.5452 121.0105 121.7103 117.2792 110.9494 110.6943 111.1475 107.8062 107.7098 108.4035 111.147 110.6965 110.9498 108.4028 107.7062 107.8083 121.3788 119.4391 119.1821 122.3822 119.5678 118.05 117.1734 123.9403 118.8863 120.5632 119.5826 119.8542 119.5103 121.4527 119.037 123.5199 122.1796 114.3005 111.092 111.0959 107.9013 108.8327 108.9596 108.9086 108.8062 112.4033 112.2595 107.0843 107.0205 108.9956 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 27 27 10 10 27 27 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 2 2 12 12 2 2 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 11 12 1 3 1 3 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 179.9356 -0.0838 0.1577 -179.8617 -0.4573 179.6448 179.3143 -0.5836 -0.5686 179.3309 179.6488 -0.4518 -119.343 119.3488 0.033 60.4513 -60.8568 179.8273 -178.5406 63.0304 -60.2783 1.677 -116.752 119.9393 -117.6349 62.3437 117.6994 -62.3219 0.0253 -179.9961 -62.9395 177.4137 56.8848 62.2546 -57.3922 -177.9211 179.5014 59.8546 -60.6743 -56.949 -177.4782 62.8707 177.8605 57.3313 -62.3198 60.6189 -59.9103 -179.5613 179.9845 -0.0224 0.0049 179.998 -179.9753 0.0067 0.0041 179.9861 -0.0063 179.9924 180.0005 -0.0008 -0.0115 179.9496 -179.9938 -0.0327 179.9805 -0.0182 -0.0012 -179.9999 -179.9705 0.0674 0.0099 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326603 0.000000 2.314926 2.356488 0.000000 6.555285 5.676466 7.940755 0.000000 5.182844 4.184961 6.457939 1.491505 0.000000 7.036745 6.424850 8.585640 1.540297 2.520637 0.000000 7.044149 6.424923 8.585785 1.540522 2.520744 2.520898 0.000000 5.274368 3.690820 6.047308 2.500169 1.394792 3.577643 3.577573 0.000000 4.100002 3.690926 5.731100 2.500004 1.394889 3.098660 3.098829 2.415992 0.000000 2.958477 1.417047 3.724470 4.259420 2.767914 5.052775 5.052824 2.397202 2.397131 0.000000 4.326917 2.416142 4.751084 3.781943 2.415900 4.742789 4.742734 1.394940 2.789670 1.384035 0.000000 2.777450 2.416318 4.341505 3.781868 2.415999 4.392780 4.392952 2.789727 1.394957 1.383955 2.415792 0.000000 1.232947 1.397223 1.414271 6.622489 5.158013 7.242468 7.242627 4.919070 4.341737 2.525293 3.746051 2.947339 0.000000 2.845248 3.728157 1.457448 9.125365 7.668308 9.682885 9.689214 7.393346 6.784743 5.018049 6.143852 5.396180 2.513162 0.000000 3.646405 2.757641 1.461410 8.387096 6.900474 9.134459 9.128017 6.203917 6.439249 4.150999 4.817186 5.116674 2.516726 2.472096 0.000000 7.299140 6.120094 8.454108 1.098733 2.118813 2.130280 2.130333 2.549123 3.394411 4.729820 3.942091 4.534747 7.210919 9.723240 8.729438 0.000000 6.648996 6.408183 8.414381 2.198775 2.848313 1.095313 2.794208 4.100153 2.906994 5.097485 5.084067 4.181841 7.033661 9.390552 9.125504 3.064253 0.000000 8.109641 7.486089 9.668993 2.180503 3.462475 1.095332 2.760425 4.439637 4.123488 6.099403 5.696262 5.453482 8.324738 10.771288 10.195067 2.436267 1.769003 0.000000 7.014841 6.262672 8.404548 2.184383 2.753466 1.095777 3.482664 3.512455 3.380116 4.958398 4.575687 4.474893 7.125505 9.527741 8.873032 2.496330 1.770707 1.771166 0.000000 7.027647 6.262830 8.404844 2.184577 2.753606 3.482580 1.095700 3.512313 3.380383 4.958504 4.575592 4.475204 7.125821 9.538845 8.861662 2.496317 3.807641 3.765203 4.334969 0.000000 8.116183 7.486208 9.669186 2.180626 3.462569 2.760286 1.095416 4.439611 4.123638 6.099493 5.696261 5.453661 8.324935 10.777098 10.189303 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 1.13242 0.85930 0.96570 0.84260 1.28898 1.05031 1.08167 0.43442 0.22478 0.40630 1.15905 0.83118 0.81587 0.74933 0.96921 0.98174 1.19551 0.15212 0.14800 0.50523 1.15911 0.83122 0.81145 0.67537 0.93719 0.92985 1.23097 0.08647 0.04037 0.46715 1.17426 0.81406 0.72396 0.59136 0.87883 0.91096 0.85718 0.08929 0.17088 0.03861 1.17433 0.81393 0.75703 0.35599 0.91893 0.92544 0.77504 -0.17320 -0.37370 0.20199 1.17425 0.81430 0.72798 0.68089 0.91628 0.91034 0.88773 0.21123 0.21314 0.16876 1.17425 0.81430 0.72798 0.68093 0.91618 0.91112 0.88690 0.21124 0.21488 0.16711 1.17435 0.81401 0.75106 0.54037 0.92580 0.93709 0.77202 0.14851 0.17265 0.25170 1.17433 0.81392 0.74938 0.55795 0.93650 0.94037 0.76040 0.09833 0.16869 0.24905 1.17433 0.81400 0.76824 0.26280 0.81384 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0.2307 0.0801 -1066.1683 -1050.9647 -171.3544 0.4494 0.0564 -16.4007 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 0 188.1411999999999 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359333 0.000000 2.343313 2.360777 0.000000 6.784750 5.822654 8.112690 0.000000 5.357660 4.291703 6.585636 1.531244 0.000000 7.270743 6.567090 8.764230 1.552651 2.552110 0.000000 7.274912 6.567510 8.762467 1.552632 2.552192 2.555336 0.000000 5.373260 3.731510 6.091625 2.566785 1.417017 3.635983 3.636539 0.000000 4.259969 3.777310 5.855578 2.577468 1.419197 3.170379 3.170312 2.421874 0.000000 2.979657 1.423746 3.733521 4.401148 2.869905 5.180479 5.181003 2.458207 2.445391 0.000000 4.380215 2.427810 4.762636 3.869272 2.464636 4.820015 4.820656 1.409467 2.801975 1.421021 0.000000 2.900493 2.511196 4.460696 3.884497 2.478642 4.482393 4.482685 2.824404 1.409549 1.421147 2.447463 0.000000 1.271454 1.405675 1.404453 6.820122 5.308302 7.442628 7.443384 4.988190 4.482793 2.540070 3.774471 3.077994 0.000000 2.784553 3.716529 1.470952 9.275525 7.770839 9.839090 9.841583 7.423380 6.873564 4.995847 6.144160 5.465554 2.466991 0.000000 3.696953 2.795766 1.469443 8.553267 7.031683 9.304113 9.297301 6.257226 6.568691 4.197903 4.851227 5.257052 2.532450 2.524154 0.000000 7.492735 6.227548 8.576227 1.109331 2.142307 2.163174 2.163269 2.597111 3.455243 4.848282 4.005267 4.620949 7.364762 9.831242 8.842149 0.000000 6.850448 6.511914 8.567979 2.204897 2.841619 1.105891 2.831868 4.116633 2.933607 5.171257 5.114641 4.218143 7.203152 9.518051 9.269919 3.095050 0.000000 8.349845 7.643520 9.858825 2.201994 3.512259 1.106343 2.788984 4.531544 4.200477 6.245253 5.801858 5.549922 8.535403 10.936576 10.379096 2.505828 1.787534 0.000000 7.255275 6.411849 8.586909 2.206708 2.796665 1.104964 3.523880 3.574099 3.463591 5.097312 4.660208 4.581837 7.329428 9.692337 9.045150 2.517313 1.785323 1.793551 0.000000 7.263394 6.413345 8.584667 2.206689 2.797261 3.523869 1.104970 3.575375 3.464283 5.098958 4.661835 4.583194 7.331616 9.697587 9.033865 2.517057 3.852716 3.801833 4.381709 0.000000 8.353269 7.643932 9.857237 2.202001 3.512350 2.788529 1.106339 4.532287 4.200176 6.245727 5.802635 5.549978 8.535993 10.938724 10.373090 2.506339 3.164300 2.564506 3.801779 1.793544 0.000000 6.854241 6.511486 8.565206 2.204885 2.841176 2.832401 1.105891 4.116528 2.932902 5.170981 5.114507 4.217707 7.203098 9.519854 9.261885 3.095124 2.660312 3.165849 3.852873 1.785287 1.787554 0.000000 6.408486 4.594997 6.926505 2.768330 2.177297 3.866894 3.867494 1.097347 3.422083 3.445727 2.167728 3.921681 5.923703 8.311520 6.912192 2.332473 4.585665 4.579886 3.737173 3.738231 4.580886 4.585691 0.000000 4.673971 4.660676 6.550583 2.787335 2.180550 3.046884 3.046552 3.422460 1.097222 3.428701 3.899051 2.155288 5.148253 7.414996 7.410791 3.840948 2.468485 3.975833 3.546782 3.547133 3.975070 2.467631 4.338752 0.000000 4.896485 2.636952 4.746397 4.739551 3.453111 5.711765 5.712495 2.173338 3.900814 2.186664 1.098884 3.446038 4.040694 6.201366 4.497944 4.675313 6.106078 6.643987 5.454753 5.456444 6.644974 6.106018 2.487015 4.997923 0.000000 2.178836 2.755146 4.176943 4.763760 3.469488 5.203777 5.204363 3.915726 2.187061 2.171706 3.433420 1.091350 2.782796 4.930923 5.231297 5.595762 4.738893 6.254411 5.337564 5.339498 6.254596 4.738832 5.012970 2.495248 4.344297 0.000000 3.244406 1.020403 2.487948 6.272117 4.769496 7.088678 7.090030 3.925303 4.512480 2.067182 2.518345 3.378358 2.086628 3.955483 2.333053 6.514386 7.166007 8.139359 6.856509 6.859566 8.140705 7.166523 4.600776 5.480314 2.276660 3.752837 0.000000 3.545587 4.357589 2.135995 9.934182 8.430735 10.393569 10.614490 8.039387 7.563777 5.654349 6.743020 6.167178 3.204209 1.107412 2.829555 10.465630 10.077101 11.498893 10.146127 10.531892 11.699585 10.313181 8.894871 8.112030 6.730923 5.651265 4.491495 0.000000 3.540238 4.363846 2.136042 9.935322 8.432445 10.611773 10.394542 8.045935 7.561158 5.658205 6.751376 6.164497 3.204284 1.107411 2.832527 10.469631 10.308156 11.697183 10.528397 10.150916 11.499671 10.074194 8.903838 8.105918 6.743725 5.643883 4.504997 1.801243 0.000000 2.252786 3.875717 2.090612 9.015619 7.559735 9.493547 9.500418 7.414903 6.509678 4.957378 6.248171 5.134855 2.479430 1.100726 3.429321 9.677400 9.061147 10.579768 9.411641 9.424486 10.585757 9.067802 8.384238 6.906402 6.493268 4.418045 4.368994 1.797232 1.796659 0.000000 4.444540 3.874889 2.101427 9.652709 8.129700 10.391529 10.378143 7.354001 7.633223 5.287272 5.946517 6.297264 3.414845 2.534371 1.101457 9.941341 10.334988 11.470407 10.119956 10.097118 11.458355 10.320049 7.988048 8.443203 5.548788 6.184154 3.428988 2.587197 2.571127 3.604786 0.000000 4.102074 2.846107 2.152976 8.352511 6.859054 9.011788 9.259018 5.991306 6.523828 4.133354 4.602552 5.289914 2.908042 3.261005 1.110195 8.568089 9.046598 10.079119 8.631412 9.069662 10.301723 9.301985 6.566686 7.419297 4.144414 5.394825 2.215890 3.308928 3.777523 4.092699 1.778827 0.000000 4.084553 2.814493 2.150941 8.308685 6.816160 9.221038 8.961660 5.950787 6.481612 4.095147 4.564344 5.250501 2.888136 3.279136 1.109841 8.525202 9.265201 10.262515 9.036831 8.578415 10.029438 8.995413 6.527809 7.377076 4.111298 5.358997 2.190822 3.791654 3.344959 4.105388 1.777809 1.807317 0.000000 1.8191486 0.2239545 0.2091471 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= 181 181 181 181 181 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 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= 8001 NPrTT= 40272 LenC2= 7059 LenP2D= 23077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.55D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.566253766793 -651.518835621749 0.047418145044 -651.813742800473 -0.294907178723 -651.822161795228 -0.008418994755 -651.899656676419 -0.077494881191 -651.941892870230 -0.042236193811 -651.942716381770 -0.000823511540 -651.942866216119 -0.000149834349 -651.942874267926 -0.000008051808 -651.943058302290 -0.000184034363 -651.943057799219 0.000000503070 -651.943058643319 -0.000000844100 -651.943058653303 -0.000000009984 -651.943058685255 -0.000000031953 -651.943058686115 -0.000000000860 -651.943058686160 -0.000000000045 -651.943058686165 -0.000000000005 -651.943058686 17 6.495269909866e+02 -3.452857372475e+03 1.183940470151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.39505766e-01 -1.49073058e+00 -3.62018026e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007867462 0.049288772 -0.000625910 -0.000658197 -0.013015651 -0.000647747 0.009106153 -0.001624509 -0.001201722 0.019972128 0.003413825 -0.000122666 0.015816031 -0.000145352 0.000049124 -0.000018066 -0.001988064 0.002581440 0.000016569 -0.001978384 -0.002401356 -0.003608529 -0.007135478 0.000080637 -0.005668089 -0.000748774 -0.000017410 -0.039145271 0.011363349 -0.000114104 0.007288783 -0.017862932 0.000197994 0.025583919 0.029996464 -0.000485982 -0.025559768 -0.035670945 0.002288334 0.006371197 0.001556855 -0.000195332 0.005669183 0.006059399 0.000313317 0.001230900 -0.007054558 0.000075289 -0.002708924 0.006162803 -0.000314883 0.007152690 0.000518329 -0.000116760 -0.002148943 -0.002211489 0.005589959 -0.002156315 -0.002335378 -0.005589558 0.007094392 0.000527720 0.000106662 -0.002699519 0.006105915 0.000193061 0.005325982 -0.003879510 0.000029662 0.003629996 0.004798346 -0.000037892 -0.004964451 -0.006072461 0.000041353 -0.014450495 -0.000920048 0.000136394 -0.003706515 -0.003917683 0.000011761 -0.007967821 0.001654308 0.006129857 -0.008053737 0.001873963 -0.005955664 0.004690648 0.003432279 0.000035341 -0.003340822 -0.000571106 -0.000073740 -0.000181251 -0.010078000 0.007142900 0.000220680 -0.009542005 -0.007102359 0.049288772 0.010254502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.957023959785 -651.957695293333 -0.000671333548 -651.957685358521 0.000009934812 -651.957696630343 -0.000011271822 -651.957826046747 -0.000129416403 -651.957826169075 -0.000000122328 -651.957826227089 -0.000000058014 -651.957826305752 -0.000000078663 -651.957826315976 -0.000000010224 -651.957826316222 -0.000000000246 -651.957826316285 -0.000000000063 -651.957826316284 0.000000000001 -651.957826316 12 6.486075288964e+02 -3.423574113726e+03 1.169828454471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.720194 -14.032926 -14.029945 -10.020283 -9.946763 -9.945245 -9.921789 -9.900891 -9.900385 -9.897157 -9.896660 -9.891646 -9.886641 -9.876079 -9.876063 -0.952252 -0.861561 -0.844598 -0.765424 -0.715168 -0.668371 -0.665935 -0.662216 -0.622584 -0.605598 -0.559915 -0.556322 -0.507230 -0.504317 -0.491438 -0.466690 -0.429805 -0.427445 -0.413386 -0.400041 -0.384951 -0.371943 -0.371702 -0.367343 -0.365089 -0.361876 -0.356059 -0.353013 -0.346388 -0.330382 -0.329484 -0.313428 -0.299356 -0.290983 -0.279573 -0.273318 -0.253590 -0.216091 -0.203982 -0.199196 -0.177431 -0.029413 -0.025141 0.025229 0.045037 0.070872 0.089159 0.093348 0.096969 0.110385 0.111109 0.116824 0.119698 0.126382 0.136783 0.138428 0.151164 0.157314 0.162253 0.163747 0.171479 0.177289 0.182975 0.190407 0.195435 0.199528 0.201156 0.204430 0.217933 0.225708 0.226680 0.240363 0.248949 0.262083 0.270780 0.281752 0.281842 0.289287 0.291161 0.292946 0.296622 0.312654 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2.373808 1.797230 2.507895 2.195358 2.570870 2.659387 2.732308 2.624297 2.863660 3.036322 2.867039 2.891108 2.891722 2.854083 3.179892 2.992696 2.824022 2.670549 2.503673 2.830149 2.697971 3.023455 2.702015 2.554442 2.664038 2.561712 2.852976 2.741430 2.563565 2.720255 2.651749 2.715295 2.765911 2.529774 2.880263 2.828972 2.954834 3.231583 3.266445 3.587247 3.599498 5.013520 57.408539 57.395253 57.392604 57.412630 57.394443 57.407830 57.402179 57.397237 57.396069 57.381060 57.398333 57.383963 80.071481 80.072115 105.845537 6.486075288964D+02 PT986.700S Thu May 4 22:13:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.286475 -0.507245 -0.169150 -0.249401 0.624221 -0.704894 -0.704887 -0.487557 -0.448919 0.482793 -0.460355 -0.358776 0.289890 -0.640363 -0.675476 0.207433 0.214800 0.211971 0.227501 0.227486 0.211962 0.214733 0.240423 0.239170 0.220993 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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 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|33 H 1S|2S 1.13249 0.85924 0.96806 0.86145 1.28620 1.01931 1.08465 0.45067 0.23647 0.41920 1.15908 0.83119 0.81599 0.75517 0.96257 0.97841 1.19292 0.14873 0.15371 0.50185 1.15912 0.83123 0.81248 0.68098 0.93917 0.92856 1.22310 0.08827 0.04773 0.45546 1.17433 0.81409 0.72210 0.61045 0.85783 0.90637 0.85228 0.08755 0.17336 0.04017 1.17440 0.81399 0.75452 0.39918 0.90195 0.91064 0.76758 -0.16225 -0.34345 0.20488 1.17428 0.81433 0.72663 0.68943 0.91027 0.90507 0.88119 0.21014 0.21259 0.16860 1.17428 0.81433 0.72663 0.68946 0.91032 0.90577 0.88045 0.21020 0.21399 0.16719 1.17440 0.81404 0.75105 0.55315 0.91711 0.92820 0.76588 0.14027 0.15978 0.25747 1.17438 0.81397 0.74913 0.56946 0.92256 0.93298 0.75862 0.07536 0.15200 0.25585 1.17440 0.81410 0.76481 0.31661 0.80423 0.95658 0.80696 -0.10240 -0.20521 0.19864 1.17433 0.81410 0.74455 0.55069 0.92150 0.90641 0.80164 0.14755 0.11727 0.27636 1.17434 0.81403 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0.208191 0.306727 0.318781 0.222747 0.222870 0.289807 0.247734 0.235216 0.235083 0.00000 -8.61102108e-01 -1.58238542e+00 1.50421937e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1887 -4.0220 0.0038 4.5790 -67.4835 -88.0843 -95.4944 10.6018 -0.0016 -0.0600 16.2039 -4.3969 -11.8070 10.6018 -0.0016 -0.0600 -100.3054 -20.2401 -0.0947 0.0239 -29.7100 -0.1425 -7.7236 -1.0332 0.0116 -0.1438 -5415.1768 -675.9203 -287.6413 -4.7453 1.9761 -18.3063 -0.3123 0.5297 0.3163 -1104.0286 -1091.6421 -173.9031 0.3326 0.1366 -20.0769 0 -651.9578263 5.916E-9 1.175E-4 12.0472054,-3.2689722,-8.7782332,7.882142,-0.0011962,-0.0446137 C01 [X(C12H18N2O1)] -0.8611021 -1.5823854 0.0015042 @ 0.000224219 0.000278688 -0.000079387 -0.000146307 0.000356433 -0.000048791 0.000164711 0.000119833 -0.000065095 -0.000158491 -0.000067745 -0.000002580 -0.000176517 0.000147369 0.000003288 -0.000025409 -0.000078477 -0.000142284 -0.000028600 -0.000079841 0.000146933 0.000211311 -0.000074471 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AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000036679 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31231.inp" -scrdir="/scratch/" chk=000036679-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 000036679 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000630 0.000119 0.063891 0.011350 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.783713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.1802941520 186 432 186 56 56 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 0 188.1411999999999 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359333 0.000000 2.343313 2.360778 0.000000 6.784750 5.822654 8.112691 0.000000 5.357660 4.291703 6.585636 1.531245 0.000000 7.270743 6.567090 8.764230 1.552651 2.552110 0.000000 7.274912 6.567509 8.762467 1.552631 2.552192 2.555336 0.000000 5.373260 3.731510 6.091626 2.566785 1.417017 3.635983 3.636539 0.000000 4.259969 3.777309 5.855578 2.577469 1.419197 3.170380 3.170312 2.421874 0.000000 2.979657 1.423746 3.733522 4.401148 2.869905 5.180479 5.181003 2.458207 2.445390 0.000000 4.380215 2.427809 4.762636 3.869273 2.464637 4.820015 4.820656 1.409467 2.801975 1.421021 0.000000 2.900494 2.511196 4.460697 3.884497 2.478642 4.482393 4.482685 2.824404 1.409548 1.421148 2.447464 0.000000 1.271453 1.405676 1.404454 6.820122 5.308302 7.442627 7.443383 4.988189 4.482793 2.540070 3.774470 3.077994 0.000000 2.784553 3.716530 1.470952 9.275526 7.770840 9.839090 9.841583 7.423380 6.873564 4.995847 6.144160 5.465555 2.466992 0.000000 3.696953 2.795766 1.469443 8.553267 7.031684 9.304113 9.297301 6.257226 6.568691 4.197904 4.851227 5.257052 2.532451 2.524154 0.000000 7.492735 6.227548 8.576227 1.109331 2.142306 2.163174 2.163269 2.597110 3.455243 4.848282 4.005266 4.620948 7.364762 9.831242 8.842149 0.000000 6.850448 6.511914 8.567979 2.204897 2.841619 1.105892 2.831868 4.116633 2.933607 5.171256 5.114641 4.218142 7.203151 9.518051 9.269918 3.095050 0.000000 8.349846 7.643520 9.858825 2.201994 3.512259 1.106343 2.788985 4.531544 4.200477 6.245253 5.801858 5.549922 8.535403 10.936576 10.379096 2.505829 1.787535 0.000000 7.255275 6.411848 8.586909 2.206709 2.796665 1.104964 3.523880 3.574099 3.463591 5.097311 4.660208 4.581836 7.329428 9.692337 9.045150 2.517313 1.785323 1.793551 0.000000 7.263394 6.413345 8.584667 2.206688 2.797261 3.523869 1.104969 3.575375 3.464284 5.098958 4.661835 4.583194 7.331616 9.697587 9.033865 2.517056 3.852716 3.801834 4.381709 0.000000 8.353269 7.643932 9.857238 2.202000 3.512350 2.788529 1.106339 4.532287 4.200176 6.245727 5.802635 5.549978 8.535993 10.938724 10.373090 2.506340 3.164301 2.564506 3.801779 1.793544 0.000000 6.854241 6.511486 8.565207 2.204885 2.841176 2.832402 1.105892 4.116528 2.932902 5.170980 5.114507 4.217706 7.203097 9.519854 9.261885 3.095124 2.660313 3.165850 3.852874 1.785287 1.787555 0.000000 6.408486 4.594997 6.926505 2.768330 2.177297 3.866894 3.867494 1.097347 3.422083 3.445726 2.167728 3.921681 5.923703 8.311520 6.912192 2.332473 4.585665 4.579886 3.737173 3.738231 4.580886 4.585692 0.000000 4.673972 4.660676 6.550584 2.787334 2.180550 3.046885 3.046552 3.422460 1.097222 3.428701 3.899051 2.155287 5.148253 7.414996 7.410791 3.840948 2.468485 3.975833 3.546782 3.547133 3.975070 2.467631 4.338752 0.000000 4.896485 2.636951 4.746397 4.739551 3.453111 5.711765 5.712495 2.173338 3.900814 2.186664 1.098883 3.446038 4.040694 6.201367 4.497944 4.675312 6.106077 6.643987 5.454753 5.456445 6.644974 6.106018 2.487015 4.997923 0.000000 2.178836 2.755146 4.176943 4.763760 3.469487 5.203777 5.204363 3.915726 2.187060 2.171705 3.433420 1.091349 2.782796 4.930923 5.231296 5.595761 4.738893 6.254411 5.337564 5.339498 6.254596 4.738831 5.012969 2.495248 4.344297 0.000000 3.244406 1.020403 2.487949 6.272117 4.769496 7.088678 7.090030 3.925303 4.512479 2.067183 2.518345 3.378359 2.086629 3.955484 2.333054 6.514386 7.166007 8.139358 6.856509 6.859566 8.140705 7.166522 4.600775 5.480314 2.276659 3.752837 0.000000 3.545587 4.357590 2.135995 9.934183 8.430735 10.393569 10.614490 8.039387 7.563778 5.654350 6.743020 6.167179 3.204210 1.107412 2.829555 10.465630 10.077102 11.498893 10.146127 10.531893 11.699586 10.313181 8.894871 8.112031 6.730923 5.651266 4.491496 0.000000 3.540238 4.363846 2.136042 9.935323 8.432445 10.611773 10.394541 8.045935 7.561158 5.658205 6.751375 6.164498 3.204285 1.107411 2.832527 10.469630 10.308156 11.697183 10.528397 10.150917 11.499671 10.074193 8.903838 8.105919 6.743725 5.643883 4.504998 1.801243 0.000000 2.252786 3.875717 2.090612 9.015619 7.559736 9.493548 9.500418 7.414903 6.509678 4.957378 6.248171 5.134855 2.479430 1.100725 3.429320 9.677399 9.061147 10.579769 9.411641 9.424486 10.585757 9.067801 8.384237 6.906402 6.493268 4.418046 4.368994 1.797232 1.796659 0.000000 4.444540 3.874890 2.101426 9.652710 8.129701 10.391529 10.378142 7.354002 7.633223 5.287273 5.946517 6.297264 3.414845 2.534371 1.101456 9.941340 10.334988 11.470407 10.119955 10.097119 11.458355 10.320049 7.988047 8.443204 5.548787 6.184154 3.428989 2.587197 2.571127 3.604785 0.000000 4.102074 2.846107 2.152976 8.352511 6.859054 9.011788 9.259017 5.991306 6.523827 4.133354 4.602552 5.289914 2.908042 3.261005 1.110196 8.568089 9.046597 10.079119 8.631412 9.069662 10.301723 9.301984 6.566685 7.419297 4.144414 5.394824 2.215890 3.308928 3.777523 4.092698 1.778827 0.000000 4.084553 2.814493 2.150941 8.308685 6.816160 9.221037 8.961659 5.950787 6.481612 4.095147 4.564344 5.250502 2.888136 3.279136 1.109841 8.525201 9.265201 10.262514 9.036830 8.578415 10.029438 8.995413 6.527808 7.377076 4.111298 5.358997 2.190823 3.791654 3.344959 4.105388 1.777809 1.807317 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:6,7,14,15,8,9,11,12,4,5,10,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:33O1NNCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2;s8s10;s9s10;s1s2s3;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8191488 0.2239545 0.2091471 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= 8001 NPrTT= 40272 LenC2= 7059 LenP2D= 23077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.55D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.597872615563 -651.493851474059 0.104021141504 -651.822014097534 -0.328162623475 -651.858279133640 -0.036265036106 -651.937671663670 -0.079392530029 -651.956360677863 -0.018689014194 -651.957616951174 -0.001256273310 -651.957737521656 -0.000120570482 -651.957742271011 -0.000004749355 -651.957823181050 -0.000080910040 -651.957822990469 0.000000190581 -651.957823457934 -0.000000467465 -651.957823492957 -0.000000035023 -651.957823519598 -0.000000026641 -651.957823521031 -0.000000001433 -651.957823521147 -0.000000000116 -651.957823521144 0.000000000003 -651.957823521 17 6.486075478378e+02 -3.423574143246e+03 1.169828477735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511341. 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= 17391 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= 7.28D-15 1.00D-09 XBig12= 3.78D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 9.11D+01 2.12D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 3.28D-01 5.75D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 9.24D-05 1.23D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.27D-08 1.60D-05. 6 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 1.17D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 5.56D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.419 -2.048 140.269 0.041 -0.226 90.302 357.220 -4.105 293.060 0.046 -0.753 135.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1627.100S Thu May 4 22:20:48 2017 -18.72019 -14.03292 -14.02994 -10.02028 -9.94676 -9.94524 -9.92179 -9.90089 -9.90038 -9.89716 -9.89666 -9.89164 -9.88664 -9.87608 -9.87606 -0.95225 -0.86156 -0.84460 -0.76542 -0.71517 -0.66837 -0.66593 -0.66222 -0.62258 -0.60560 -0.55991 -0.55632 -0.50723 -0.50432 -0.49144 -0.46669 -0.42980 -0.42744 -0.41339 -0.40004 -0.38495 -0.37194 -0.37170 -0.36734 -0.36509 -0.36188 -0.35606 -0.35301 -0.34639 -0.33038 -0.32948 -0.31343 -0.29936 -0.29098 -0.27957 -0.27332 -0.25359 -0.21609 -0.20398 -0.19919 -0.17743 -0.02941 -0.02514 0.02523 0.04504 0.07087 0.08916 0.09335 0.09697 0.11039 0.11111 0.11683 0.11970 0.12638 0.13678 0.13843 0.15117 0.15731 0.16225 0.16375 0.17148 0.17729 0.18298 0.19040 0.19544 0.19953 0.20116 0.20443 0.21793 0.22571 0.22668 0.24036 0.24895 0.26208 0.27078 0.28175 0.28184 0.28929 0.29116 0.29295 0.29662 0.31266 0.31406 0.32840 0.33791 0.33836 0.34113 0.34648 0.36439 0.37726 0.38377 0.38731 0.39018 0.40043 0.41084 0.42049 0.42300 0.43878 0.45514 0.45898 0.46918 0.48395 0.49233 0.50307 0.50754 0.50933 0.53181 0.53651 0.59035 0.60731 0.61583 0.64581 0.64848 0.65499 0.66288 0.69004 0.69879 0.75699 0.76661 0.80255 0.81753 0.83431 0.85948 0.88526 0.89680 0.92761 0.93172 0.93500 0.95828 0.97285 0.98391 1.01427 1.01588 1.02575 1.05833 1.06838 1.08337 1.09158 1.09418 1.11552 1.12335 1.12927 1.13511 1.15669 1.17174 1.20848 1.23102 1.23815 1.27817 1.30652 1.36761 1.40109 1.41693 1.46275 1.51058 1.72373 22.31877 22.40395 22.52133 22.54377 22.56203 22.58821 22.60162 22.63131 22.65821 22.69431 22.74329 22.80126 31.48965 31.53082 41.56942 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317736 -0.499594 -0.166101 -0.238592 0.578538 -0.692518 -0.692595 -0.461292 -0.404268 0.471227 -0.454392 -0.361469 0.298948 -0.631905 -0.670279 0.204627 0.212515 0.208783 0.225920 0.225892 0.208797 0.212542 0.229577 0.226225 0.208191 0.306722 0.318776 0.222748 0.222871 0.289808 0.247737 0.235216 0.235082 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 O N N C C C C C C C C C C C C -0.317736 -0.180818 -0.166101 -0.033964 0.578538 -0.045300 -0.045364 -0.231715 -0.178044 0.471227 -0.246201 -0.054747 0.298948 0.103521 0.047756 0.00000 -8.88876355e-01 1.56690737e+00 -1.08031348e-04 2.37419394e+02 -2.04793451e+00 1.40268814e+02 4.05834356e-02 -2.26099046e-01 9.03023987e+01 -4.8150 -2.1905 -0.0008 -0.0007 -0.0004 4.2318 24.2590 40.7396 43.3324 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 23.9001 40.6713 43.3088 75.7458 95.9797 106.2817 121.2944 167.3936 180.8375 202.4774 216.3520 230.7396 248.0367 251.8760 292.6314 344.2132 381.4955 408.3616 414.3052 424.7620 476.5644 543.6014 563.3251 566.6854 602.1087 641.0392 702.4265 721.8409 741.1011 819.5203 835.4092 856.1279 862.2344 889.5693 914.3417 939.5636 952.6897 988.3639 1001.8515 1009.1836 1051.2706 1060.1551 1093.9556 1114.2667 1118.0245 1134.6288 1153.9868 1161.3652 1190.7048 1220.0131 1253.3702 1269.5251 1290.5093 1305.9894 1324.2565 1346.5556 1375.8586 1384.5067 1394.4962 1413.8943 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