Gaussian 09 GINC-KIMIK2028 CBGUSER 000270039 EM64L-G09RevD.01 17-Mar-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 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17695.inp" -scrdir="/scratch/" chk=000270039.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 000270039 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 16 14 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 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 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 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 34 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.3767 0.9873 1.4205 1.4883 1.4883 1.2992 1.4279 1.4179 1.416 1.407 1.4068 1.4724 1.3893 1.0873 1.3902 1.0874 1.0908 1.0946 1.1047 1.1025 1.1014 1.1024 1.105 1.1014 1.1042 1.4113 1.4099 1.3913 1.0894 1.3938 1.0915 1.4047 1.0879 1.4029 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 111.986 117.0271 117.0415 111.806 121.5885 120.4622 120.7281 118.5224 118.6988 119.3629 121.9382 120.3953 120.3566 119.2418 120.4582 120.5033 119.0334 120.9888 119.8581 119.1527 120.9333 119.2044 119.8621 109.6362 109.4927 113.6126 106.7984 108.532 108.5377 109.5179 109.5775 113.646 106.7925 108.5597 108.5143 120.2167 125.1292 114.6517 123.3164 116.3786 120.155 120.2673 120.0669 119.6573 120.1823 119.4722 120.3455 118.4862 121.804 119.7095 118.5248 120.4308 121.0435 115.1076 122.516 122.3763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 34 34 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 179.1569 -0.7783 25.689 -160.5582 162.4561 -23.7912 -55.6687 -172.5282 65.9504 165.4104 48.5509 -72.9704 172.7239 55.8909 -65.6851 -48.3617 -165.1947 73.2293 -179.0401 1.5385 42.9526 -141.501 173.2404 -5.8385 -0.6482 -179.7271 -173.307 5.8627 0.5648 179.7345 -0.287 179.9551 179.7791 0.0213 0.2021 -179.9781 -179.8659 -0.046 -173.6758 5.8036 6.3926 -174.128 0.5189 -179.7215 179.608 -0.6324 -0.3504 179.8309 -179.5322 0.6492 175.9216 -3.0129 0.5363 -178.3983 -176.7359 3.2903 -1.0397 178.9865 0.2236 -179.6173 179.1625 -0.6784 0.7582 -179.5806 -179.2682 0.3929 179.5577 -0.507 -0.598 179.3373 179.945 0.0145 0.286 -179.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 175 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8068 LenP2D= 26138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.50D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00556 0.00724 0.00988 0.01126 0.01572 0.01709 0.01804 0.01834 0.01874 0.01978 0.01999 0.02022 0.02026 0.02036 0.02052 0.02058 0.02080 0.02092 0.02104 0.02108 0.02123 0.02134 0.02137 0.02153 0.03059 0.04330 0.06962 0.06981 0.07100 0.07289 0.14130 0.15587 0.15886 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16026 0.16103 0.16158 0.16191 0.16790 0.21121 0.22006 0.22095 0.22693 0.22784 0.23089 0.23878 0.24142 0.24964 0.24987 0.25081 0.25309 0.28399 0.32383 0.32950 0.33239 0.33300 0.33370 0.33418 0.33530 0.33577 0.33785 0.34295 0.34653 0.34750 0.34850 0.34911 0.35055 0.35287 0.35421 0.35762 0.38233 0.39446 0.40764 0.41442 0.41761 0.42784 0.42969 0.44436 0.44551 0.45478 0.45628 0.46012 0.46690 0.47237 0.48283 0.50088 0.51869 0.67537 RFO step: Lambda=-1.17494573D-07. 1 2 0.00113192 0.00000079 0.00000244 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66215 1.86934 2.63826 2.77553 2.77674 2.48742 2.68100 2.70889 2.71604 2.68880 2.69374 2.76391 2.65223 2.06632 2.64483 2.06691 2.07505 2.06954 2.09542 2.08094 2.09583 2.08104 2.09511 2.09534 2.10247 2.70046 2.68732 2.65811 2.07131 2.66116 2.06808 2.67255 2.06790 2.67750 2.07523 1.93038 2.09600 2.09790 2.08927 2.12132 2.11608 2.11368 2.05343 2.05394 2.09988 2.12936 2.10506 2.10126 2.07687 2.11128 2.09673 2.07518 2.12422 2.08060 2.07836 2.11844 2.05717 2.10757 1.95014 1.91045 1.95054 1.88305 1.88364 1.88358 1.90975 1.95087 1.95095 1.88304 1.88296 1.88379 2.13994 2.13002 2.01294 2.17298 2.04723 2.06192 2.11216 2.09182 2.07855 2.11492 2.05922 2.10900 2.09041 2.11909 2.07361 2.08806 2.09389 2.10120 2.04011 2.14469 2.09826 3.12671 0.00268 0.00237 -3.13923 3.13769 -0.00390 -1.05243 -3.13717 1.06036 2.09541 0.01066 -2.07500 -3.13855 1.05991 -1.05387 -0.00320 -2.08792 2.08147 -3.07536 0.09301 0.53224 -2.65980 -3.14147 -0.00052 0.00012 3.14107 3.14158 -0.00128 -0.00001 3.14032 -0.00061 -3.14060 3.14110 0.00111 0.00072 3.14159 -3.14099 -0.00012 -3.11231 0.00417 0.02940 -3.13730 0.00019 3.14019 -3.14076 -0.00077 -0.00043 -3.14127 -3.14077 0.00157 3.11543 0.01295 0.02468 -3.07781 -3.13347 0.01828 -0.03902 3.11272 0.00420 -3.12405 3.10697 -0.02127 0.02429 -3.12706 -3.12774 0.00410 3.13895 -0.01971 -0.01564 3.10889 3.12913 0.00566 -0.00267 -3.12613 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00010 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00007 0.00007 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00020 0.00003 0.00001 0.00006 -0.00011 0.00000 0.00000 0.00000 0.00004 -0.00011 -0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 -0.00011 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00006 0.00004 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00011 0.00005 0.00016 -0.00004 -0.00005 -0.00001 0.00006 -0.00012 0.00015 -0.00008 0.00003 -0.00004 -0.00001 -0.00011 0.00011 -0.00002 0.00006 -0.00004 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00006 -0.00005 0.00030 0.00047 -0.00042 -0.00025 0.00061 0.00070 0.00057 0.00133 0.00142 0.00130 -0.00083 -0.00069 -0.00065 -0.00155 -0.00141 -0.00138 -0.00011 0.00013 0.00039 0.00039 0.00001 -0.00002 -0.00015 -0.00018 0.00000 0.00009 0.00016 0.00026 0.00004 0.00011 -0.00008 0.00000 -0.00003 -0.00010 0.00009 0.00003 -0.00003 -0.00026 -0.00015 -0.00038 0.00006 -0.00002 0.00008 0.00001 -0.00007 -0.00001 -0.00016 -0.00010 0.00005 0.00014 0.00006 0.00014 -0.00005 -0.00004 -0.00006 -0.00005 0.00001 -0.00002 -0.00008 -0.00011 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00008 -0.00004 -0.00005 0.00007 0.00008 0.00005 0.00007 0.00009 -0.00001 0.00017 -0.00011 -0.00010 0.00001 -0.00022 0.00007 0.00010 -0.00001 0.00001 -0.00008 -0.00007 0.00002 -0.00008 0.00000 0.00001 0.00002 0.00008 0.00001 -0.00003 0.00001 0.00011 -0.00006 -0.00006 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00002 -0.00001 -0.00004 -0.00006 0.00002 0.00007 -0.00008 -0.00030 0.00007 0.00008 -0.00015 -0.00006 0.00004 0.00001 0.00006 -0.00006 0.00000 0.00008 -0.00009 0.00001 0.00004 0.00001 -0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00001 -0.00009 0.00004 0.00003 0.00012 -0.00008 -0.00004 -0.00003 0.00004 0.00007 0.00005 -0.00005 -0.00021 0.00025 -0.00039 0.00035 0.00004 0.00002 -0.00021 0.00019 -0.00005 0.00012 -0.00007 -0.00009 -0.00006 0.00015 -0.00004 -0.00003 0.00007 -0.00008 -0.00004 0.00012 -0.00022 -0.00032 -0.00036 -0.00077 0.00042 0.00000 0.00011 0.00012 0.00003 -0.00066 -0.00065 -0.00074 -0.00067 -0.00064 -0.00065 0.00010 0.00013 0.00012 -0.00049 -0.00008 0.00122 0.00103 -0.00048 -0.00068 -0.00008 -0.00028 0.00058 0.00070 0.00018 0.00031 0.00031 0.00011 0.00017 -0.00002 -0.00021 -0.00008 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-0.00003 0.00014 -0.00011 -0.00011 -0.00009 0.00020 -0.00004 -0.00005 0.00009 -0.00007 -0.00008 0.00015 -0.00028 -0.00036 -0.00005 -0.00029 0.00000 -0.00025 0.00072 0.00082 0.00061 0.00067 0.00077 0.00056 -0.00149 -0.00133 -0.00131 -0.00144 -0.00128 -0.00126 -0.00061 0.00005 0.00162 0.00142 -0.00047 -0.00069 -0.00024 -0.00046 0.00057 0.00080 0.00034 0.00056 0.00035 0.00023 0.00009 -0.00003 -0.00024 -0.00017 0.00001 0.00008 0.00028 -0.00035 0.00001 -0.00061 -0.00011 0.00001 0.00011 0.00023 -0.00010 -0.00017 -0.00032 -0.00039 -0.00021 -0.00006 -0.00002 0.00013 0.00014 0.00013 -0.00006 -0.00007 0.00007 0.00002 -0.00008 -0.00013 0.00009 -0.00009 0.00009 -0.00008 -0.00013 -0.00005 -0.00008 0.00000 0.00006 -0.00003 0.00023 0.00015 2.66231 1.86935 2.63823 2.77545 2.77665 2.48750 2.68067 2.70895 2.71614 2.68879 2.69379 2.76371 2.65213 2.06633 2.64470 2.06692 2.07506 2.06956 2.09549 2.08094 2.09582 2.08104 2.09518 2.09530 2.10240 2.70050 2.68737 2.65809 2.07133 2.66113 2.06810 2.67244 2.06787 2.67746 2.07517 1.93022 2.09601 2.09796 2.08920 2.12099 2.11619 2.11375 2.05325 2.05383 2.09996 2.12939 2.10515 2.10121 2.07682 2.11137 2.09666 2.07516 2.12428 2.08061 2.07829 2.11850 2.05716 2.10753 1.94995 1.91049 1.95061 1.88305 1.88361 1.88369 1.90973 1.95072 1.95106 1.88299 1.88306 1.88380 2.13988 2.12970 2.01331 2.17257 2.04764 2.06191 2.11220 2.09158 2.07875 2.11489 2.05936 2.10889 2.09030 2.11900 2.07381 2.08802 2.09384 2.10129 2.04004 2.14461 2.09840 3.12643 0.00231 0.00231 -3.13952 3.13769 -0.00415 -1.05170 -3.13635 1.06096 2.09608 0.01143 -2.07444 -3.14004 1.05858 -1.05518 -0.00464 -2.08920 2.08022 -3.07596 0.09306 0.53385 -2.65839 3.14125 -0.00121 -0.00011 3.14061 -3.14103 -0.00048 0.00033 3.14088 -0.00026 -3.14037 3.14120 0.00109 0.00048 3.14141 -3.14098 -0.00004 -3.11204 0.00382 0.02941 -3.13792 0.00009 3.14020 -3.14065 -0.00054 -0.00052 -3.14144 -3.14108 0.00118 3.11522 0.01288 0.02466 -3.07768 -3.13333 0.01841 -0.03908 3.11265 0.00427 -3.12403 3.10690 -0.02141 0.02438 -3.12715 -3.12764 0.00402 3.13882 -0.01976 -0.01572 3.10888 3.12918 0.00563 -0.00243 -3.12598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.004787 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 34 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.4087 0.9892 1.3961 1.4687 1.4694 1.3163 1.4187 1.4335 1.4373 1.4229 1.4255 1.4626 1.4035 1.0934 1.3996 1.0938 1.0981 1.0952 1.1088 1.1012 1.1091 1.1012 1.1087 1.1088 1.1126 1.429 1.4221 1.4066 1.0961 1.4082 1.0944 1.4143 1.0943 1.4169 1.0982 -DE/DX = 0.0|-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 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 18 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 34 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 110.6029 120.0921 120.2005 119.7063 121.5426 121.2426 121.1047 117.6527 117.6822 120.3144 122.0034 120.6112 120.3932 118.9956 120.9674 120.1337 118.8988 121.7087 119.2098 119.0815 121.3779 117.8673 120.7548 111.7348 109.4609 111.7575 107.8909 107.9245 107.9213 109.4203 111.7768 111.781 107.8901 107.8856 107.9332 122.6096 122.0412 115.3329 124.5024 117.2978 118.1392 121.0179 119.8526 119.0922 121.1762 117.9844 120.8368 119.7715 121.4151 118.8092 119.637 119.9709 120.3898 116.8897 122.8814 120.2212 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 34 34 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 179.1472 0.1533 0.1355 -179.8644 179.7763 -0.2236 -60.2995 -179.7467 60.7539 120.0579 0.6107 -118.8887 -179.8255 60.7285 -60.3825 -0.1833 -119.6293 119.2597 -176.205 5.3292 30.4949 -152.3956 180.0072 -0.0298 0.0071 179.9701 -180.0006 -0.0732 -0.0005 179.9269 -0.0348 -179.943 179.9719 0.0637 0.0414 179.9998 -179.9654 -0.0071 -178.3225 0.2387 1.6845 -179.7543 0.0111 179.9194 -179.9525 -0.0442 -0.0244 -179.9816 -179.9527 0.0902 178.501 0.7417 1.4139 -176.3454 -179.5345 1.0471 -2.2356 178.3459 0.2405 -178.995 178.0165 -1.2189 1.392 -179.1672 -179.2061 0.2347 179.8486 -1.1292 -0.8961 178.1261 179.2857 0.3242 -0.1528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.038652 0.000000 5.572834 6.490153 0.000000 10.633838 1.420537 5.096677 0.000000 7.834440 4.247224 2.404469 2.831208 0.000000 10.155200 2.463857 4.833958 1.417892 2.433655 0.000000 9.823332 2.465484 4.262567 1.416010 2.433630 2.435757 0.000000 8.816258 3.731089 3.664894 2.435994 1.406970 1.389329 2.797397 0.000000 8.433452 3.733198 2.874262 2.435884 1.406827 2.798196 1.390212 2.420687 0.000000 12.945224 1.488340 7.479365 2.480837 5.123686 2.873870 3.773251 4.258524 4.907529 0.000000 12.684599 1.488258 7.120965 2.480959 5.124818 3.777561 2.870926 4.910200 4.257612 2.464890 0.000000 6.397181 5.718712 1.299244 4.303352 1.472388 3.769851 3.791472 2.485774 2.517666 6.554105 6.567826 0.000000 4.147417 7.900911 1.427876 6.499707 3.737239 6.130130 5.688805 4.865733 4.299373 8.850132 8.548391 2.381256 0.000000 3.624033 8.621617 2.498862 7.228032 4.430028 6.680258 6.565383 5.347495 5.203682 9.501611 9.417792 3.003385 1.411302 0.000000 3.684850 8.757349 2.411580 7.380071 4.753174 7.144003 6.441429 5.946866 5.086082 9.741590 9.238185 3.533846 1.409941 2.445175 0.000000 2.347239 10.009082 3.757643 8.612652 5.805885 8.051897 7.921377 6.704376 6.547450 10.882355 10.782921 4.362294 2.430425 1.391321 2.820925 0.000000 2.437101 10.128973 3.701515 8.743135 6.058529 8.443333 7.821129 7.194269 6.456513 11.094711 10.628226 4.745566 2.430382 2.819780 1.393834 2.460017 0.000000 1.376662 10.669534 4.197298 9.265726 6.475556 8.818369 8.449329 7.495392 7.059460 11.589545 11.309361 5.051683 2.772690 2.402769 2.403811 1.404714 1.402860 0.000000 10.933848 2.704950 5.777381 2.179628 3.411549 1.087266 3.427948 2.142009 3.885346 2.534127 4.137813 4.627309 7.006995 7.449434 8.057837 8.796543 9.320255 9.624968 0.000000 10.376751 2.710979 4.908526 2.179634 3.410336 3.429360 1.087440 3.884678 2.140702 4.135058 2.530191 4.656837 6.306503 7.262749 6.919827 8.580225 8.293914 9.013092 4.340883 0.000000 8.645709 4.603416 3.983338 3.419451 2.167345 2.143927 3.888142 1.090756 3.412613 4.883866 5.874424 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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|34 H 1S|2S 1.13226 0.85948 0.94615 0.88983 1.02133 1.30452 1.14722 0.25672 0.51829 0.35355 1.15929 0.83096 0.82346 0.76199 0.92778 0.97626 1.12979 0.08185 0.13772 0.33983 1.15968 0.83036 0.87599 0.76559 0.94931 1.03186 0.96039 -0.01377 0.27377 0.25859 1.17442 0.81403 0.76999 0.31424 0.83498 0.91205 0.82088 -0.10625 -0.12201 0.11239 1.17431 0.81395 0.75430 0.40792 0.90805 0.89468 0.82849 -0.12485 -0.20818 0.09651 1.17428 0.81406 0.74559 0.52505 0.93409 0.89398 0.82430 0.09584 0.13277 0.22976 1.17429 0.81404 0.74689 0.52403 0.92661 0.89470 0.82843 0.04365 0.16203 0.23759 1.17437 0.81396 0.75169 0.55700 0.93366 0.89814 0.79236 0.10455 0.16443 0.22822 1.17437 0.81393 0.75243 0.57410 0.93862 0.89964 0.78053 0.11112 0.16546 0.20241 1.17427 0.81434 0.73399 0.70332 0.88674 0.84706 0.95021 0.17855 0.13888 0.21456 1.17426 0.81434 0.73388 0.70404 0.92889 0.87562 0.87982 0.20777 0.15492 0.17076 1.17444 0.81397 0.77020 0.53248 0.91789 0.87269 0.79025 0.05359 0.26027 0.21893 1.17435 0.81408 0.76358 0.36606 0.84775 0.82018 0.92617 -0.06985 0.18647 -0.09085 1.17435 0.81407 0.75254 0.51761 0.92963 0.77737 0.92534 0.04904 0.24785 0.13690 1.17438 0.81403 0.75453 0.53546 0.92087 0.77163 0.92814 0.05027 0.22553 0.17651 1.17431 0.81410 0.74925 0.53226 0.92781 0.79977 0.91670 0.06701 0.24291 0.13476 1.17429 0.81414 0.74515 0.51388 0.92982 0.82026 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AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.181784 0.000000 5.670185 6.554964 0.000000 10.792781 1.396105 5.183423 0.000000 7.932763 4.277486 2.438611 2.881386 0.000000 10.263845 2.465758 4.904416 1.433481 2.468508 0.000000 9.991960 2.467399 4.327873 1.437269 2.463407 2.456222 0.000000 8.900053 3.743975 3.716682 2.464473 1.422852 1.403499 2.815964 0.000000 8.592935 3.744989 2.929320 2.468745 1.425467 2.823581 1.399586 2.437407 0.000000 13.087455 1.468745 7.576917 2.482449 5.174527 2.876371 3.810879 4.279860 4.951011 0.000000 12.869360 1.469388 7.205488 2.484362 5.172788 3.809839 2.878019 4.948497 4.277543 2.540726 0.000000 6.492522 5.739955 1.316288 4.343853 1.462596 3.799712 3.809360 2.502898 2.526062 6.597757 6.604492 0.000000 4.252742 7.949140 1.418725 6.567782 3.749166 6.173663 5.744382 4.888944 4.345672 8.922516 8.622038 2.387309 0.000000 3.701220 8.654710 2.520252 7.264921 4.409223 6.649151 6.632666 5.286512 5.272144 9.481068 9.470474 2.979292 1.429020 0.000000 3.751923 8.871872 2.426024 7.526496 4.837751 7.290653 6.544791 6.073624 5.168597 9.943905 9.392942 3.603158 1.422068 2.445644 0.000000 2.405586 10.059565 3.792712 8.668787 5.806433 8.037837 8.009940 6.663241 6.635576 10.879819 10.859929 4.363831 2.468249 1.406609 2.825103 0.000000 2.481812 10.248828 3.732103 8.890890 6.139611 8.577432 7.939343 7.304592 6.555549 11.287040 10.794485 4.812508 2.465513 2.825965 1.408226 2.454555 0.000000 1.408750 10.783055 4.261955 9.396122 6.544553 8.903529 8.584639 7.555259 7.185384 11.709984 11.462355 5.115350 2.845233 2.440122 2.442125 1.414252 1.416874 0.000000 11.020301 2.722345 5.847518 2.199212 3.447482 1.093449 3.457493 2.157143 3.916819 2.528671 4.185922 4.659545 7.045957 7.388938 8.214055 8.748835 9.457189 9.692221 0.000000 10.570988 2.719057 4.975289 2.200101 3.443777 3.455513 1.093764 3.909567 2.152844 4.182083 2.524862 4.677513 6.371075 7.367182 7.010994 8.708054 8.411115 9.170457 4.377230 0.000000 8.690950 4.624712 4.027765 3.453193 2.180639 2.161880 3.914029 1.098071 3.435265 4.905664 5.923265 2.714056 4.968985 5.101915 6.238104 6.406416 7.344189 7.413451 2.467264 5.007636 0.000000 8.097335 4.637881 2.598496 3.465502 2.165806 3.918561 2.173891 3.422890 1.095153 5.934155 4.922055 2.726119 3.942327 5.048938 4.535490 6.329216 5.929933 6.701720 5.011650 2.488241 4.330908 0.000000 12.997604 2.143114 7.628490 2.817841 5.216001 2.863128 4.178505 4.195108 5.175503 1.108847 3.287231 6.576434 8.918203 9.326333 10.043359 10.712306 11.345011 11.645900 2.320291 4.674277 4.682242 6.194813 0.000000 14.119506 2.108915 8.558622 3.387448 6.190429 3.961442 4.576270 5.363599 5.827761 1.101187 2.574837 7.632141 9.926348 10.526899 10.905755 11.929631 12.266955 12.734038 3.616653 4.730808 6.006837 6.745349 1.786723 0.000000 13.037424 2.143566 7.624942 2.821343 5.221218 2.871378 4.179831 4.202783 5.178300 1.109068 3.280532 6.581804 8.932289 9.475657 9.944681 10.852841 11.264596 11.675124 2.331707 4.673695 4.690844 6.196523 1.793471 1.787247 0.000000 13.950368 2.109002 8.285006 3.388430 6.189086 4.574712 3.963061 5.826109 5.361623 2.574338 1.101241 7.636920 9.700952 10.519362 10.487444 11.914863 11.888778 12.543605 4.734421 3.613051 6.732433 6.023285 3.352505 2.131621 3.343061 0.000000 12.676582 2.144069 7.080707 2.823628 5.218640 4.180556 2.870221 5.175972 4.197378 3.284911 1.108682 6.591935 8.474567 9.315884 9.229734 10.687954 10.616759 11.280691 4.679762 2.322520 6.189499 4.705367 3.766217 3.346823 4.164987 1.786625 0.000000 12.707847 2.144217 7.068480 2.821438 5.214704 4.177032 2.868642 5.171823 4.194737 3.282805 1.108806 6.587565 8.480484 9.455290 9.114455 10.818608 10.522600 11.301496 4.676089 2.324268 6.184590 4.703169 4.167357 3.349229 3.754683 1.786674 1.793226 0.000000 6.307406 6.286329 2.127050 4.914080 2.183931 4.068025 4.646905 2.666143 3.487371 6.943414 7.310542 1.112581 2.663902 2.750345 3.982849 4.065283 4.982990 5.012589 4.728202 5.602579 2.403414 3.820219 6.816445 8.021383 6.824190 8.290437 7.368787 7.364978 0.000000 4.567566 8.228812 2.786861 6.860419 4.097535 6.110161 6.404838 4.751787 5.128398 8.938812 9.151127 2.782388 2.191544 1.096090 3.442838 2.163153 3.921418 3.428345 6.755694 7.229974 4.440910 5.107554 8.677886 10.000006 8.946837 10.160739 9.005089 9.253871 2.303306 0.000000 4.656425 8.597925 2.603005 7.311690 4.847862 7.260953 6.211714 6.167607 4.906440 9.758241 8.978719 3.845073 2.163438 3.430178 1.094381 3.919241 2.181909 3.441206 8.242446 6.543268 6.493664 4.136785 9.967753 10.664335 9.773062 10.072510 8.821186 8.594092 4.446402 4.338576 0.000000 2.595894 10.707331 4.699920 9.327260 6.501637 8.588588 8.775203 7.208927 7.434025 11.435186 11.582318 5.088510 3.467187 2.186459 3.918895 1.094284 3.436943 2.165437 9.211491 9.524553 6.823297 7.215162 11.178953 12.500018 11.401700 12.613915 11.406675 11.614261 4.617617 2.510119 5.012997 0.000000 2.747364 11.001452 4.601394 9.671838 7.006234 9.448920 8.643775 8.218060 7.291207 12.093881 11.455079 5.745938 3.457197 3.924119 2.175814 3.451222 1.098164 2.188094 10.357752 9.023370 8.312404 6.573110 12.215278 13.045120 12.066948 12.551353 11.271770 11.103421 5.987773 5.019476 2.517828 4.343056 0.000000 0.989215 12.660993 6.108816 11.282953 8.455694 10.839317 10.400733 9.499550 9.005168 13.628132 13.271212 7.043924 4.721612 4.421346 3.936313 3.244542 2.539820 1.985919 11.639859 10.908923 9.360462 8.421822 13.601496 14.640186 13.576578 14.362261 13.073889 13.039011 6.961401 5.372887 4.674212 3.566930 2.383079 0.000000 1.9746003 0.1188806 0.1132549 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8037 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.598821899584 -764.692132996096 -0.093311096512 -764.837882712825 -0.145749716730 -764.568242637455 0.269640075370 -764.840502079520 -0.272259442065 -764.872223381624 -0.031721302105 -764.872613955655 -0.000390574031 -764.872654816457 -0.000040860802 -764.872658304562 -0.000003488105 -764.872648922327 0.000009382236 -764.872648640067 0.000000282260 -764.872649267241 -0.000000627175 -764.872649310903 -0.000000043662 -764.872649327916 -0.000000017013 -764.872649330120 -0.000000002204 -764.872649330194 -0.000000000074 -764.872649330243 -0.000000000049 -764.872649330207 0.000000000036 -764.872649330 18 7.615617023942e+02 -4.060899559806e+03 1.394231240550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33251876e+00 2.73137849e-01 6.04131707e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 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 1 -0.026377067 0.000896913 -0.000560319 0.007559353 0.008417617 0.019013119 -0.015951629 -0.001519219 0.006679294 0.016880979 -0.003852058 -0.009370377 -0.017230434 0.005585029 -0.004229423 0.005693111 0.003937438 -0.001081472 -0.000505930 -0.004653932 0.003285360 -0.001427483 0.004722523 -0.002525277 -0.003343508 -0.009565166 0.006514844 -0.001602935 -0.006141040 -0.013563417 -0.001998346 -0.007107077 -0.012864175 0.019247385 -0.001931164 -0.002607214 0.019650057 -0.005604173 0.003778480 0.005227219 0.002838522 -0.004959562 0.003162394 -0.003159111 0.004822341 -0.000427245 0.000560837 -0.000276891 0.001002105 0.000993632 -0.000426127 -0.000110926 0.001863317 -0.004072407 0.000803609 0.002897519 -0.001079584 0.000091303 -0.002588842 0.001726839 -0.002451130 0.003515579 -0.001800775 -0.001880799 0.001406383 -0.000584368 0.002582896 -0.000497011 0.001642293 -0.000005449 -0.001620649 0.000594088 -0.001786719 0.003025518 0.005652699 0.000474270 0.001515604 -0.000959571 0.002628408 0.001053475 0.000841846 -0.001697403 0.003175200 0.005546327 -0.005511804 0.003649765 -0.000546953 0.003114115 -0.000136927 -0.003349906 0.002744877 -0.000724142 0.000009765 -0.003018800 0.000448102 -0.002354712 -0.005021459 -0.001263948 0.006421890 -0.000513017 -0.000138516 0.000683345 0.026377067 0.006400693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.883321886896 -764.883346389205 -0.000024502309 -764.883345332596 0.000001056610 -764.883346602101 -0.000001269505 -764.883346643717 -0.000000041616 -764.883346655074 -0.000000011357 -764.883346655415 -0.000000000341 -764.883346655434 -0.000000000019 -764.883346655457 -0.000000000023 -764.883346655 9 7.610043049696e+02 -4.041825992524e+03 1.385034850340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V -18.787080 -14.031103 -13.980043 -9.960398 -9.948850 -9.936701 -9.936317 -9.927766 -9.924141 -9.903738 -9.903268 -9.900165 -9.898451 -9.898412 -9.898161 -9.897942 -9.897884 -9.896313 -0.963548 -0.874106 -0.837599 -0.768706 -0.756964 -0.692085 -0.681619 -0.673639 -0.660378 -0.656513 -0.614178 -0.571766 -0.547919 -0.545873 -0.525245 -0.500015 -0.486454 -0.476638 -0.455885 -0.434926 -0.421149 -0.419877 -0.406219 -0.398219 -0.385652 -0.374200 -0.372967 -0.371471 -0.370471 -0.359787 -0.352861 -0.350494 -0.345632 -0.334257 -0.325833 -0.317493 -0.304057 -0.290993 -0.290304 -0.276202 -0.240255 -0.222118 -0.221730 -0.204245 -0.178305 -0.158384 -0.070278 -0.032211 -0.030760 -0.004747 0.029395 0.037646 0.064035 0.076432 0.089278 0.095571 0.100464 0.113641 0.117946 0.122777 0.129409 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57.391534 57.409283 57.412841 57.394415 57.407525 57.406526 57.398623 57.391969 57.392110 57.396723 57.400604 57.381933 57.381207 80.069802 80.067376 105.845447 7.610043049696D+02 PT2231.900S 2018-03-17T15:10:11.000+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 34 O N 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 H -0.429356 -0.168933 -0.091760 0.475295 0.454839 -0.369711 -0.352247 -0.418383 -0.412619 -0.641922 -0.644328 -0.404707 0.262062 -0.324688 -0.351350 -0.358887 -0.391001 0.295072 0.221003 0.224422 0.226892 0.272233 0.233211 0.226508 0.227248 0.226249 0.235152 0.227170 0.218161 0.247693 0.253598 0.254464 0.226695 0.351928 0.00000 -9.93670 -9.93632 -9.92777 -9.92414 -9.90374 -9.90327 -9.90016 -9.89845 -9.89841 -9.89816 -9.89794 -9.89788 -9.89631 -0.96355 -0.87411 -0.83760 -0.76871 -0.75696 -0.69208 -0.68162 -0.67364 -0.66038 -0.65651 -0.61418 -0.57177 -0.54792 -0.54587 -0.52524 -0.50001 -0.48645 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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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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0.000000574 0.000002119 0.000016398 -0.000002106 -0.000013496 0.000003519 -0.000004502 -0.000003196 224.17329999999987 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000270039 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18337.inp" -scrdir="/scratch/" chk=000270039-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 000270039 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 16 14 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 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 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 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000046 0.048929 0.015530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.928771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.9034919446 212 496 212 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.181785 0.000000 5.670185 6.554965 0.000000 10.792781 1.396105 5.183423 0.000000 7.932763 4.277486 2.438611 2.881386 0.000000 10.263844 2.465759 4.904416 1.433482 2.468508 0.000000 9.991960 2.467400 4.327872 1.437269 2.463406 2.456223 0.000000 8.900053 3.743975 3.716682 2.464473 1.422851 1.403499 2.815964 0.000000 8.592935 3.744990 2.929320 2.468745 1.425467 2.823582 1.399586 2.437407 0.000000 13.087455 1.468745 7.576917 2.482449 5.174527 2.876372 3.810880 4.279860 4.951012 0.000000 12.869360 1.469389 7.205488 2.484362 5.172788 3.809840 2.878019 4.948497 4.277544 2.540726 0.000000 6.492522 5.739955 1.316287 4.343854 1.462596 3.799712 3.809359 2.502898 2.526063 6.597757 6.604492 0.000000 4.252742 7.949139 1.418725 6.567781 3.749166 6.173662 5.744382 4.888943 4.345671 8.922516 8.622038 2.387309 0.000000 3.701220 8.654710 2.520252 7.264922 4.409224 6.649151 6.632666 5.286512 5.272144 9.481069 9.470474 2.979292 1.429020 0.000000 3.751924 8.871872 2.426024 7.526496 4.837751 7.290653 6.544790 6.073623 5.168597 9.943905 9.392942 3.603158 1.422068 2.445644 0.000000 2.405586 10.059565 3.792712 8.668786 5.806433 8.037837 8.009939 6.663241 6.635575 10.879818 10.859929 4.363830 2.468249 1.406609 2.825103 0.000000 2.481812 10.248829 3.732103 8.890890 6.139611 8.577432 7.939343 7.304593 6.555549 11.287040 10.794486 4.812509 2.465513 2.825965 1.408227 2.454554 0.000000 1.408749 10.783055 4.261955 9.396122 6.544554 8.903529 8.584639 7.555259 7.185384 11.709984 11.462355 5.115350 2.845234 2.440123 2.442125 1.414252 1.416873 0.000000 11.020301 2.722345 5.847517 2.199212 3.447481 1.093449 3.457493 2.157143 3.916819 2.528671 4.185922 4.659544 7.045956 7.388937 8.214054 8.748835 9.457189 9.692221 0.000000 10.570988 2.719058 4.975289 2.200100 3.443776 3.455513 1.093763 3.909566 2.152843 4.182083 2.524862 4.677512 6.371074 7.367182 7.010993 8.708053 8.411115 9.170457 4.377229 0.000000 8.690950 4.624712 4.027764 3.453193 2.180638 2.161879 3.914029 1.098070 3.435265 4.905664 5.923265 2.714055 4.968984 5.101915 6.238103 6.406416 7.344189 7.413451 2.467264 5.007635 0.000000 8.097336 4.637881 2.598496 3.465502 2.165806 3.918561 2.173891 3.422890 1.095153 5.934155 4.922055 2.726120 3.942327 5.048938 4.535489 6.329216 5.929934 6.701720 5.011650 2.488240 4.330907 0.000000 12.997604 2.143114 7.628489 2.817840 5.216000 2.863128 4.178505 4.195108 5.175504 1.108846 3.287231 6.576434 8.918202 9.326333 10.043358 10.712305 11.345011 11.645901 2.320291 4.674276 4.682242 6.194813 0.000000 14.119506 2.108915 8.558622 3.387448 6.190429 3.961442 4.576271 5.363599 5.827762 1.101187 2.574837 7.632142 9.926348 10.526899 10.905755 11.929631 12.266956 12.734039 3.616653 4.730808 6.006837 6.745350 1.786723 0.000000 13.037425 2.143566 7.624942 2.821344 5.221218 2.871379 4.179832 4.202783 5.178301 1.109068 3.280532 6.581804 8.932289 9.475658 9.944681 10.852841 11.264597 11.675125 2.331707 4.673695 4.690845 6.196523 1.793471 1.787247 0.000000 13.950369 2.109003 8.285007 3.388430 6.189086 4.574713 3.963062 5.826109 5.361623 2.574338 1.101241 7.636920 9.700951 10.519363 10.487444 11.914863 11.888778 12.543606 4.734421 3.613052 6.732433 6.023285 3.352505 2.131621 3.343062 0.000000 12.676582 2.144069 7.080707 2.823627 5.218640 4.180556 2.870221 5.175971 4.197378 3.284911 1.108681 6.591935 8.474566 9.315884 9.229734 10.687953 10.616760 11.280692 4.679762 2.322521 6.189499 4.705367 3.766217 3.346823 4.164987 1.786624 0.000000 12.707846 2.144217 7.068480 2.821437 5.214704 4.177032 2.868642 5.171823 4.194737 3.282805 1.108806 6.587565 8.480483 9.455289 9.114454 10.818607 10.522600 11.301496 4.676089 2.324268 6.184590 4.703168 4.167356 3.349230 3.754683 1.786674 1.793225 0.000000 6.307406 6.286329 2.127050 4.914080 2.183931 4.068025 4.646904 2.666143 3.487371 6.943414 7.310542 1.112580 2.663901 2.750346 3.982849 4.065283 4.982991 5.012590 4.728201 5.602578 2.403414 3.820219 6.816445 8.021383 6.824190 8.290437 7.368787 7.364978 0.000000 4.567566 8.228813 2.786861 6.860420 4.097535 6.110161 6.404838 4.751787 5.128399 8.938812 9.151127 2.782388 2.191544 1.096091 3.442838 2.163153 3.921418 3.428345 6.755694 7.229974 4.440910 5.107555 8.677886 10.000007 8.946837 10.160739 9.005090 9.253871 2.303306 0.000000 4.656425 8.597926 2.603005 7.311691 4.847863 7.260953 6.211714 6.167607 4.906440 9.758241 8.978720 3.845073 2.163438 3.430178 1.094381 3.919241 2.181909 3.441205 8.242445 6.543268 6.493664 4.136785 9.967753 10.664335 9.773062 10.072511 8.821187 8.594092 4.446402 4.338577 0.000000 2.595894 10.707332 4.699921 9.327261 6.501638 8.588588 8.775203 7.208927 7.434025 11.435186 11.582318 5.088510 3.467188 2.186460 3.918895 1.094285 3.436943 2.165438 9.211491 9.524553 6.823297 7.215163 11.178953 12.500019 11.401701 12.613916 11.406675 11.614261 4.617618 2.510119 5.012997 0.000000 2.747363 11.001453 4.601394 9.671838 7.006235 9.448920 8.643775 8.218060 7.291207 12.093881 11.455079 5.745938 3.457197 3.924119 2.175815 3.451222 1.098164 2.188093 10.357752 9.023369 8.312404 6.573110 12.215278 13.045120 12.066948 12.551354 11.271770 11.103420 5.987773 5.019476 2.517828 4.343056 0.000000 0.989215 12.660993 6.108816 11.282953 8.455695 10.839317 10.400733 9.499550 9.005167 13.628132 13.271212 7.043924 4.721613 4.421346 3.936313 3.244542 2.539819 1.985919 11.639859 10.908923 9.360461 8.421822 13.601496 14.640187 13.576579 14.362262 13.073889 13.039010 6.961401 5.372887 4.674212 3.566931 2.383079 0.000000 C15H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,11,8,9,14,15,6,7,16,17,12,5,13,4,18,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/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:34ONN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s14;s15;s1s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9746003 0.1188806 0.1132549 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= 9870 NPrTT= 50512 LenC2= 8037 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.617712791075 -764.700044103440 -0.082331312365 -764.833912440889 -0.133868337449 -764.416541021622 0.417371419267 -764.831213236153 -0.414672214531 -764.882654175773 -0.051440939620 -764.883169885451 -0.000515709678 -764.883267249727 -0.000097364276 -764.883271991394 -0.000004741667 -764.883277306714 -0.000005315320 -764.883357929413 -0.000080622698 -764.883358013228 -0.000000083815 -764.883358082190 -0.000000068962 -764.883358200187 -0.000000117997 -764.883358218149 -0.000000017962 -764.883358218489 -0.000000000340 -764.883358218584 -0.000000000095 -764.883358218589 -0.000000000005 -764.883358219 18 7.610042635608e+02 -4.041825888398e+03 1.385034774674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736161. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.86D+03 3.95D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.78D+02 3.00D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.52D+00 1.36D-01. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 7.29D-04 2.47D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 7.10D-08 2.38D-05. 12 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 4.54D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.25D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.544 -5.611 165.495 2.017 -4.633 88.213 876.571 -21.848 347.013 1.429 -12.961 141.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1917.300S 2018-03-17T15:18:18.000+01:00 -18.78708 -14.03112 -13.98004 -9.96040 -9.94885 -9.93671 -9.93631 -9.92777 -9.92414 -9.90374 -9.90327 -9.90017 -9.89845 -9.89841 -9.89816 -9.89795 -9.89788 -9.89631 -0.96355 -0.87411 -0.83760 -0.76871 -0.75696 -0.69209 -0.68162 -0.67364 -0.66038 -0.65651 -0.61418 -0.57177 -0.54792 -0.54587 -0.52524 -0.50001 -0.48645 -0.47664 -0.45589 -0.43493 -0.42115 -0.41988 -0.40622 -0.39822 -0.38565 -0.37420 -0.37297 -0.37147 -0.37047 -0.35979 -0.35286 -0.35049 -0.34563 -0.33426 -0.32583 -0.31749 -0.30405 -0.29099 -0.29030 -0.27620 -0.24026 -0.22212 -0.22174 -0.20425 -0.17831 -0.15839 -0.07028 -0.03221 -0.03076 -0.00475 0.02939 0.03765 0.06403 0.07644 0.08928 0.09557 0.10046 0.11364 0.11795 0.12277 0.12940 0.13525 0.13581 0.14698 0.15063 0.15826 0.16176 0.16492 0.17200 0.17837 0.18639 0.19189 0.20516 0.21005 0.21311 0.22127 0.22685 0.23379 0.24165 0.26430 0.27459 0.28363 0.28755 0.29982 0.30639 0.31706 0.31806 0.31980 0.32196 0.33070 0.34057 0.34409 0.34532 0.34714 0.35275 0.36278 0.36494 0.36759 0.37266 0.37687 0.38621 0.39382 0.39685 0.40318 0.41248 0.41296 0.41609 0.42105 0.42784 0.43139 0.44057 0.44223 0.44898 0.45806 0.46856 0.47854 0.49295 0.49952 0.50613 0.51887 0.52529 0.55587 0.57193 0.58504 0.61050 0.62602 0.63410 0.64123 0.64823 0.65837 0.66373 0.67087 0.68825 0.70260 0.71131 0.71853 0.73276 0.75713 0.76102 0.82329 0.83473 0.85593 0.88979 0.90828 0.91794 0.92731 0.94636 0.95347 0.97208 0.98029 0.99681 1.01565 1.01642 1.04805 1.05000 1.05130 1.06354 1.07944 1.09318 1.10336 1.10557 1.12425 1.13138 1.17302 1.18754 1.20082 1.28032 1.30396 1.31360 1.32510 1.39688 1.45668 1.46964 1.53530 1.54931 1.73204 22.27522 22.34161 22.51937 22.53294 22.54673 22.56317 22.57933 22.58270 22.61141 22.63158 22.69374 22.69881 22.75470 22.77716 22.79427 31.54484 31.58389 41.52429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H -0.435372 -0.150253 -0.088462 0.409020 0.464889 -0.362659 -0.338155 -0.399660 -0.408066 -0.646209 -0.646615 -0.396243 0.245066 -0.316860 -0.351170 -0.347068 -0.363182 0.274211 0.236164 0.236305 0.220890 0.269755 0.236501 0.217724 0.236401 0.217105 0.237594 0.237492 0.206179 0.238368 0.250769 0.246826 0.217121 0.351591 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 N N C C C C C C C C C C C C C C C -0.083781 -0.150253 -0.088462 0.409020 0.464889 -0.126496 -0.101850 -0.178769 -0.138311 0.044417 0.045576 -0.190064 0.245066 -0.078491 -0.100402 -0.100242 -0.146061 0.274211 0.00000 1.88167205e+00 1.90879696e-01 -2.36385858e-01 4.68544439e+02 -5.61145175e+00 1.65495309e+02 2.01668647e+00 -4.63256262e+00 8.82133833e+01 -5.1026 -2.1186 -0.0005 -0.0003 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