Gaussian 09 GINC-KIMIK2131 CBGUSER 000093047 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7624.inp" -scrdir="/scratch/" chk=000093047.chk nprocshared=8 mem=31GB #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 000093047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 3 6 19 9 11 4 7 12 5 13 14 6 15 16 17 18 8 9 10 20 21 11 22 23 1.4716 1.4604 1.0186 1.3518 1.352 1.532 1.5165 1.0992 1.5234 1.0965 1.0957 1.5174 1.0951 1.0958 1.0964 1.0937 1.3909 1.386 1.3906 1.0864 1.0855 1.3856 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 9 1 1 1 4 4 7 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 3 3 8 7 7 10 2 2 7 8 8 11 2 2 10 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 19 19 11 4 7 12 7 12 12 5 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 10 20 20 7 21 21 11 22 22 10 23 23 105.7281 110.6861 110.6476 116.3697 101.2735 114.974 108.1482 114.508 108.5329 108.9656 105.3034 112.7155 111.3733 109.0977 111.4563 106.949 105.1928 111.3571 110.0823 111.0228 111.3024 107.911 104.5754 110.196 111.4949 110.342 112.061 108.1648 121.0462 121.1002 117.8536 119.7599 121.1947 119.0442 124.0711 114.4772 121.4517 117.9084 121.0111 121.0805 124.0375 115.1801 120.7824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 19 19 19 3 3 3 19 19 19 11 11 9 9 1 1 1 7 7 7 12 12 12 1 1 4 4 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 9 9 3 3 8 8 7 7 20 20 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 3 3 6 6 6 6 6 6 9 9 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 7 12 4 7 12 5 17 18 5 17 18 7 21 10 23 5 13 14 5 13 14 5 13 14 8 9 8 9 8 9 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 10 20 10 20 2 21 2 21 11 22 11 22 2 23 2 23 -42.8956 -166.9135 71.0839 -162.7578 73.2243 -48.7783 37.8237 -80.7547 159.1217 157.7112 39.1328 -80.9908 0.0032 -179.9818 -0.0061 -179.9715 31.206 -87.6285 152.159 155.5402 36.7057 -83.5068 -82.4848 158.6807 38.4682 58.4467 -121.6073 -58.255 121.691 -179.9936 -0.0476 -9.2278 111.1254 -129.2343 111.9979 -127.6488 -8.0085 -130.1265 -9.7732 109.8671 -16.6242 101.855 -137.5475 -137.1978 -18.7185 101.8789 102.5711 -138.9497 -18.3522 179.9436 -0.4707 -0.0041 179.5816 -179.946 0.0381 0.0017 179.9857 0.0015 179.9007 -179.5931 0.3061 0.0038 179.9673 -179.8953 0.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3919 LenP2D= 13972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.49D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00503 0.00797 0.01535 0.01748 0.02184 0.02225 0.02247 0.02254 0.02291 0.02315 0.02465 0.02694 0.03549 0.04598 0.04775 0.05152 0.05330 0.05574 0.06015 0.06310 0.06911 0.07165 0.07224 0.08188 0.09236 0.09462 0.11473 0.13219 0.15590 0.15982 0.16006 0.16045 0.19790 0.20453 0.22028 0.23465 0.23567 0.24922 0.27519 0.28244 0.29611 0.30784 0.32921 0.33868 0.34096 0.34152 0.34200 0.34228 0.34304 0.34441 0.35236 0.35326 0.35429 0.35535 0.36376 0.43622 0.44668 0.45185 0.47022 0.48546 0.53620 0.54226 RFO step: Lambda=-3.92570067D-07. 1 2 3 0.00215569 0.00000296 0.00000000 0.00000364 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80682 2.80282 1.94284 2.58287 2.58075 2.95150 2.87063 2.11613 2.95315 2.08535 2.08532 2.94956 2.08585 2.08417 2.10961 2.08692 2.68037 2.67781 2.66591 2.06983 2.07522 2.67491 2.06923 2.07157 1.86743 1.99841 2.00973 2.04388 1.76564 1.96373 1.96197 1.99229 1.88730 1.89104 1.83118 1.89990 1.94210 1.93230 1.97423 1.88336 1.83536 1.95283 1.92707 1.93313 1.93943 1.87704 1.80719 1.96885 1.93145 1.90885 1.96644 1.88208 2.11744 2.11498 2.05050 2.08114 2.07319 2.12872 2.16812 2.01625 2.09881 2.07416 2.11503 2.09399 2.14850 2.02266 2.11201 -0.76367 -2.89687 1.24561 -3.01299 1.13700 -1.00371 0.66455 -1.39708 2.77582 2.90734 0.84570 -1.26458 -0.00630 3.13238 -0.00408 -3.14092 0.54918 -1.51973 2.69009 2.66239 0.59348 -1.47989 -1.51497 2.69930 0.62594 0.66384 -2.50351 -1.33549 1.78035 2.84395 -0.32339 -0.16638 1.93336 -2.25981 1.88053 -2.30292 -0.21291 -2.28636 -0.18662 1.90339 -0.28194 1.82092 -2.36941 -2.39464 -0.29178 1.80108 1.80328 -2.37704 -0.28419 3.10910 -0.04980 -0.00767 3.11663 -3.10463 0.04001 0.01216 -3.12638 -0.00163 3.13869 -3.12535 0.01497 0.00796 -3.13861 -3.13238 0.00424 -0.00008 0.00016 0.00007 0.00002 0.00002 0.00004 0.00010 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00005 -0.00010 0.00008 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 0.00001 0.00007 -0.00008 0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00039 -0.00016 -0.00011 -0.00008 -0.00002 -0.00003 0.00003 0.00012 -0.00009 0.00004 -0.00004 -0.00011 -0.00002 0.00004 0.00012 -0.00002 -0.00007 0.00000 0.00006 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00022 -0.00027 -0.00002 0.00024 0.00063 -0.00005 -0.00064 -0.00007 -0.00012 0.00001 0.00049 -0.00021 -0.00010 0.00008 -0.00023 -0.00014 0.00017 -0.00001 0.00001 0.00008 -0.00011 0.00034 0.00013 0.00006 0.00006 -0.00030 -0.00028 0.00024 -0.00032 0.00007 0.00000 0.00017 -0.00016 -0.00005 -0.00022 0.00027 -0.00010 -0.00009 0.00019 0.00010 -0.00018 0.00008 0.00054 0.00086 0.00057 0.00102 0.00135 0.00106 -0.00063 -0.00097 -0.00075 -0.00110 -0.00144 -0.00122 -0.00050 -0.00021 -0.00001 0.00020 -0.00011 -0.00024 -0.00013 0.00048 0.00035 0.00046 -0.00014 -0.00027 -0.00016 -0.00030 0.00037 -0.00061 0.00005 -0.00001 0.00065 -0.00019 -0.00017 -0.00020 0.00035 0.00036 0.00033 0.00002 0.00004 0.00001 0.00049 0.00086 0.00035 0.00037 0.00074 0.00023 0.00044 0.00081 0.00031 0.00011 0.00065 -0.00052 0.00001 0.00013 -0.00017 0.00077 0.00047 0.00007 0.00004 -0.00049 -0.00053 0.00021 -0.00001 0.00025 0.00003 -0.00023 0.00047 0.00020 0.00011 0.00009 0.00013 0.00030 -0.00004 -0.00003 -0.00005 0.00010 0.00015 0.00002 -0.00001 -0.00009 0.00017 -0.00027 0.00013 0.00014 0.00000 0.00003 -0.00004 -0.00002 0.00004 0.00069 -0.00002 -0.00029 -0.00004 0.00013 -0.00032 0.00056 -0.00034 0.00011 -0.00010 0.00002 -0.00022 0.00002 0.00005 0.00011 0.00000 0.00026 -0.00018 0.00006 0.00002 -0.00005 -0.00011 0.00018 0.00000 -0.00015 0.00032 -0.00009 -0.00022 0.00014 -0.00004 -0.00012 0.00005 0.00027 -0.00032 0.00012 0.00015 -0.00027 0.00013 -0.00018 0.00005 -0.00014 0.00009 0.00005 0.00120 0.00168 0.00164 0.00103 0.00152 0.00147 -0.00237 -0.00286 -0.00246 -0.00204 -0.00252 -0.00212 -0.00060 0.00115 -0.00036 0.00080 0.00041 0.00045 0.00057 -0.00006 -0.00002 0.00010 -0.00033 -0.00029 -0.00017 -0.00107 -0.00190 -0.00079 -0.00162 -0.00064 -0.00147 -0.00180 -0.00171 -0.00193 -0.00202 -0.00194 -0.00215 -0.00190 -0.00181 -0.00203 0.00260 0.00285 0.00273 0.00265 0.00290 0.00277 0.00281 0.00306 0.00293 -0.00110 -0.00152 -0.00031 -0.00073 0.00173 -0.00011 0.00094 -0.00090 -0.00056 -0.00065 -0.00013 -0.00023 0.00094 -0.00028 0.00103 -0.00019 -0.00063 0.00031 0.00009 0.00003 0.00007 0.00010 0.00033 0.00008 -0.00013 -0.00001 0.00006 0.00003 0.00000 0.00004 0.00003 0.00016 -0.00034 0.00013 0.00020 0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00070 -0.00023 -0.00055 -0.00006 0.00037 0.00031 0.00051 -0.00099 0.00004 -0.00022 0.00003 0.00027 -0.00019 -0.00005 0.00019 -0.00023 0.00012 -0.00001 0.00005 0.00003 0.00004 -0.00022 0.00052 0.00013 -0.00009 0.00038 -0.00039 -0.00050 0.00038 -0.00034 -0.00004 0.00004 0.00044 -0.00048 0.00006 -0.00006 0.00001 0.00003 -0.00026 0.00024 -0.00005 -0.00009 0.00013 0.00174 0.00253 0.00220 0.00207 0.00286 0.00253 -0.00300 -0.00383 -0.00320 -0.00314 -0.00397 -0.00334 -0.00110 0.00094 -0.00037 0.00101 0.00030 0.00021 0.00044 0.00042 0.00033 0.00056 -0.00047 -0.00056 -0.00033 -0.00137 -0.00153 -0.00140 -0.00157 -0.00065 -0.00082 -0.00198 -0.00188 -0.00212 -0.00167 -0.00157 -0.00181 -0.00187 -0.00177 -0.00201 0.00309 0.00371 0.00308 0.00302 0.00364 0.00301 0.00325 0.00386 0.00324 -0.00099 -0.00087 -0.00083 -0.00071 0.00186 -0.00028 0.00170 -0.00043 -0.00049 -0.00062 -0.00062 -0.00075 0.00115 -0.00029 0.00128 -0.00017 2.80619 2.80312 1.94293 2.58291 2.58082 2.95161 2.87096 2.11622 2.95303 2.08534 2.08538 2.94959 2.08585 2.08421 2.10964 2.08708 2.68003 2.67794 2.66611 2.06984 2.07520 2.67483 2.06923 2.07158 1.86813 1.99818 2.00917 2.04382 1.76601 1.96405 1.96249 1.99130 1.88735 1.89082 1.83120 1.90017 1.94191 1.93225 1.97443 1.88313 1.83548 1.95282 1.92713 1.93316 1.93947 1.87683 1.80770 1.96898 1.93136 1.90923 1.96605 1.88157 2.11782 2.11463 2.05045 2.08118 2.07363 2.12825 2.16818 2.01619 2.09882 2.07419 2.11477 2.09423 2.14846 2.02257 2.11214 -0.76193 -2.89433 1.24781 -3.01093 1.13986 -1.00118 0.66156 -1.40091 2.77262 2.90420 0.84173 -1.26792 -0.00740 3.13332 -0.00445 -3.13992 0.54947 -1.51953 2.69052 2.66280 0.59380 -1.47933 -1.51544 2.69874 0.62561 0.66247 -2.50504 -1.33689 1.77879 2.84329 -0.32421 -0.16836 1.93148 -2.26194 1.87886 -2.30449 -0.21472 -2.28823 -0.18840 1.90137 -0.27885 1.82463 -2.36633 -2.39162 -0.28814 1.80409 1.80653 -2.37318 -0.28095 3.10810 -0.05067 -0.00849 3.11591 -3.10278 0.03973 0.01387 -3.12681 -0.00212 3.13807 -3.12597 0.01422 0.00911 -3.13891 -3.13110 0.00407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.008484 0.002156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191441e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 3 6 19 9 11 4 7 12 5 13 14 6 15 16 17 18 8 9 10 20 21 11 22 23 1.4853 1.4832 1.0281 1.3668 1.3657 1.5619 1.5191 1.1198 1.5627 1.1035 1.1035 1.5608 1.1038 1.1029 1.1164 1.1044 1.4184 1.417 1.4107 1.0953 1.0982 1.4155 1.095 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0 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 3 3 6 9 1 1 1 4 4 7 3 3 3 5 5 13 4 4 4 6 6 15 1 1 1 5 5 17 3 3 8 7 7 10 2 2 7 8 8 11 2 2 10 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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-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 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 6 6 6 19 19 19 3 3 3 19 19 19 11 11 9 9 1 1 1 7 7 7 12 12 12 1 1 4 4 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 9 9 3 3 8 8 7 7 20 20 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 3 3 6 6 6 6 6 6 9 9 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 7 12 4 7 12 5 17 18 5 17 18 7 21 10 23 5 13 14 5 13 14 5 13 14 8 9 8 9 8 9 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 10 20 10 20 2 21 2 21 11 22 11 22 2 23 2 -43.7552 -165.9782 71.3683 -172.6318 65.1452 -57.5083 38.0762 -80.0469 159.0429 166.5783 48.4552 -72.4549 -0.3607 179.4721 -0.2335 -179.9616 31.4655 -87.0744 154.1305 152.5435 34.0037 -84.7914 -86.8015 154.6587 35.8636 38.0349 -143.4403 -76.518 102.0067 162.9462 -18.529 -9.5326 110.7733 -129.4777 107.7466 -131.9475 -12.1986 -130.9987 -10.6928 109.0562 -16.1541 104.3312 -135.7571 -137.2028 -16.7175 103.1941 103.3203 -136.1943 -16.2827 178.1381 -2.8532 -0.4392 178.5695 -177.8824 2.2924 0.697 -179.1283 -0.0936 179.8335 -179.0695 0.8577 0.4562 -179.8292 -179.4719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774001 0.000000 1.471614 3.796551 0.000000 2.322550 4.811721 1.532023 0.000000 2.355987 6.137825 2.428949 1.523396 0.000000 1.460431 6.047461 2.337451 2.415530 1.517388 0.000000 2.519917 2.418236 1.516519 2.564071 3.784737 3.730901 0.000000 3.112521 2.795344 2.531793 3.138210 4.311294 4.347976 1.390868 0.000000 3.604392 1.351837 2.528306 3.648995 4.903006 4.790466 1.386022 2.378431 0.000000 4.419505 2.417634 3.805307 4.441705 5.687041 5.716114 2.405885 1.390580 2.728734 0.000000 5.057759 1.352004 4.245673 5.087008 6.422323 6.392080 2.729556 2.378509 2.297598 1.385602 0.000000 2.093226 3.945703 1.099206 2.150784 2.838828 2.645503 2.142805 3.419320 2.593877 4.548684 4.701508 0.000000 2.831376 4.885660 2.201529 1.096483 2.148497 3.090641 2.714585 2.776013 3.927534 4.009812 4.872678 3.063550 0.000000 3.263824 4.938030 2.184331 1.095734 2.177742 3.240406 3.030287 3.752689 3.804648 4.908084 5.358324 2.379889 1.761649 0.000000 3.217270 6.762559 3.118144 2.175994 1.095060 2.166520 4.531602 5.220933 5.481988 6.570124 7.187786 3.187309 2.933821 2.329494 0.000000 2.979964 6.787604 3.236490 2.160508 1.095763 2.170541 4.402657 4.618829 5.644308 5.966460 6.880582 3.838920 2.263006 2.846851 1.771412 0.000000 2.107259 6.347282 2.757716 3.019741 2.158987 1.096402 4.209104 5.069584 5.031974 6.397649 6.891273 2.610956 3.902521 3.587399 2.315501 2.992721 0.000000 2.121252 6.880744 3.293032 3.287075 2.178400 1.093740 4.552824 4.947483 5.686507 6.293437 7.096833 3.702732 3.736069 4.179198 2.808219 2.348797 1.773713 0.000000 1.018625 4.777135 2.064533 3.231298 3.240706 2.054163 2.855028 3.556771 3.655022 4.710833 5.173879 2.326536 3.799397 4.063883 3.966148 3.919127 2.297292 2.563306 0.000000 2.985032 3.881620 2.760610 3.004016 3.943562 4.050527 2.163371 1.086432 3.377729 2.140317 3.363722 3.813136 2.395181 3.801611 4.950432 4.011085 4.943152 4.466772 3.606756 0.000000 3.866048 2.054716 2.761009 3.914384 5.046528 4.878031 2.160909 3.379216 1.085527 3.813039 3.256843 2.366158 4.440404 3.895784 5.442116 5.931371 4.881597 5.852974 3.789433 4.303153 0.000000 5.144704 3.390802 4.688221 5.159817 6.330312 6.399653 3.395694 2.159099 3.812339 1.083921 2.155330 5.523430 4.548133 5.678090 7.268653 6.446722 7.179611 6.852948 5.478409 2.476558 4.896124 0.000000 6.116710 2.062430 5.329473 6.143712 7.495003 7.467565 3.813875 3.374541 3.261548 2.153174 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1.00364 1.03347 1.06184 1.06333 1.09507 1.12675 1.14510 1.17962 1.20216 1.23169 1.26777 1.31264 1.37049 1.48810 1.51453 1.56674 22.34448 22.49620 22.53785 22.60059 22.61285 22.64092 22.68517 22.70333 22.75535 31.51578 31.52519 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 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 -13.99156 -13.98014 -9.93148 -9.92652 -9.92576 -9.91467 -9.91364 -9.91236 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-0.03957 0.03440 -0.05384 -0.10674 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15942 0.83087 0.84118 0.78343 0.91323 1.18848 0.93705 0.11952 0.41518 0.13531 1.15977 0.83032 0.89352 0.72742 1.03545 1.07269 0.81878 0.04301 0.12416 0.28180 1.17432 0.81398 0.73045 0.63801 0.87625 0.92537 0.81678 0.01965 0.16411 0.04046 1.17425 0.81417 0.72858 0.59883 0.86052 0.91976 0.90412 0.07976 0.23819 0.18920 1.17423 0.81425 0.72777 0.58026 0.88876 0.93173 0.87107 0.12281 0.23179 0.08935 1.17428 0.81422 0.73630 0.59634 0.81828 0.94211 0.89853 0.08345 0.24087 0.13786 1.17434 0.81388 0.76005 0.36595 0.92040 0.92836 0.76994 -0.17948 -0.26949 0.21346 1.17436 0.81397 0.75825 0.52122 0.94552 0.94776 0.73805 0.06689 0.15348 0.21332 1.17435 0.81400 0.76177 0.53838 0.88367 0.96871 0.76502 0.18303 0.23715 0.23026 1.17435 0.81410 0.75666 0.48622 0.93231 0.94679 0.76405 -0.04370 0.12646 0.24433 1.17439 0.81416 0.76916 0.48093 0.96998 0.87940 0.75677 0.16974 0.12143 0.21960 0.52479 0.25630 0.51963 0.23018 0.51848 0.25458 0.51924 0.25681 0.51944 0.24688 0.52383 0.28132 0.52170 0.24730 0.51363 0.23635 0.51788 0.21566 0.52324 0.21933 0.51861 0.24511 0.52235 0.23209 -2.7691 0.8738 0.1272 2.9064 -66.3504 -63.2666 -66.8034 9.4010 -1.2991 1.8589 -0.8769 2.2069 -1.3300 9.4010 -1.2991 1.8589 1.7738 6.8492 -4.6280 0.4532 25.5141 -4.6904 -0.6089 -5.9386 -1.3028 -2.9298 -2078.1507 -323.2462 -242.4466 82.0481 -0.6235 15.9905 -3.8744 9.4190 3.8346 -426.9199 -400.9454 -103.3507 0.2144 -3.1759 2.4258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894640 0.000000 1.485303 3.838730 0.000000 2.354544 4.737445 1.561869 0.000000 2.391735 6.152925 2.477569 1.562742 0.000000 1.483186 6.170736 2.386175 2.480729 1.560839 0.000000 2.498312 2.460643 1.519070 2.586189 3.821269 3.754450 0.000000 2.951791 2.843300 2.561142 3.328260 4.415686 4.291271 1.418389 0.000000 3.739678 1.366797 2.558207 3.547062 4.908238 4.919195 1.417036 2.423845 0.000000 4.326675 2.445417 3.845256 4.585609 5.783644 5.697064 2.440669 1.410738 2.761623 0.000000 5.097697 1.365674 4.304376 5.129238 6.490811 6.465922 2.786390 2.433172 2.331132 1.415499 0.000000 2.174495 3.997164 1.119810 2.186814 2.929539 2.765519 2.152330 3.444812 2.634963 4.583492 4.759910 0.000000 2.815233 4.680060 2.184330 1.103522 2.209024 3.139778 2.657735 2.956771 3.706718 4.112138 4.812820 3.061277 0.000000 3.307440 4.803196 2.215370 1.103502 2.239172 3.329495 3.065239 4.010720 3.630313 5.110360 5.400608 2.399168 1.784483 0.000000 3.258212 6.789630 3.173365 2.224108 1.103785 2.208147 4.590658 5.366955 5.492752 6.709899 7.285225 3.280473 3.019743 2.414966 0.000000 3.022758 6.772581 3.293933 2.204731 1.102897 2.212064 4.438979 4.741311 5.626649 6.070310 6.932349 3.934073 2.347995 2.907040 1.780099 0.000000 2.174792 6.564611 2.845022 3.105651 2.199602 1.116358 4.289889 5.053152 5.250785 6.426933 7.037752 2.777490 3.976114 3.701402 2.342124 3.025469 0.000000 2.139034 6.998409 3.339032 3.354460 2.232590 1.104350 4.555515 4.822614 5.818212 6.207871 7.135596 3.828030 3.786023 4.274683 2.870075 2.401476 1.794725 0.000000 1.028106 4.974194 2.128301 3.311898 3.337683 2.133751 2.820897 3.219064 3.904092 4.458300 5.170348 2.524984 3.779328 4.182455 4.101669 3.983845 2.488088 2.586364 0.000000 2.646087 3.938295 2.756779 3.305021 4.073703 3.867534 2.169719 1.095306 3.416651 2.196819 3.442681 3.797590 2.821664 4.197356 5.125538 4.204613 4.777358 4.179009 2.991973 0.000000 4.078251 2.089860 2.779374 3.710698 5.003920 5.056019 2.186767 3.429329 1.098157 3.859148 3.306321 2.405199 4.125315 3.544148 5.382806 5.858863 5.173217 6.058276 4.229724 4.337844 0.000000 5.014950 3.422603 4.744881 5.377648 6.468758 6.356756 3.443830 2.188338 3.855864 1.094992 2.179797 5.569515 4.764328 5.979520 7.458685 6.607070 7.171835 6.719538 5.122038 2.557625 4.952846 0.000000 6.171630 2.091451 5.399441 6.187870 7.567640 7.552858 3.882077 3.436802 3.307453 2.191841 1.096228 5.823279 5.815294 6.413230 8.361426 7.974589 8.126964 8.197480 6.200976 4.369322 4.174669 2.527382 0.000000 3.0308851 0.6106784 0.5770068 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= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3916 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.49D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.827064986847 -458.891645051373 -0.064580064526 -458.994187644426 -0.102542593053 -458.998288472995 -0.004100828569 -459.003056965529 -0.004768492535 -459.003820027755 -0.000763062226 -459.003854364689 -0.000034336934 -459.003856846663 -0.000002481974 -459.003994972345 -0.000138125682 -459.003995117152 -0.000000144807 -459.003995133931 -0.000000016780 -459.003995179232 -0.000000045301 -459.003995182629 -0.000000003397 -459.003995182794 -0.000000000165 -459.003995182796 -0.000000000002 -459.003995182797 0.000000000000 -459.003995183 16 4.574490840917e+02 -2.245553564563e+03 7.398678000342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08942902e+00 3.43767056e-01 5.00269944e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011696225 0.009595387 -0.012626419 0.009103309 -0.006751197 0.001108492 0.007587887 0.002255675 0.003710534 0.005323803 0.001449601 0.017458880 -0.014677021 0.005173092 0.009777611 -0.009890073 0.000242744 -0.010693261 -0.028364462 -0.001889647 -0.002641742 -0.006080246 0.019202456 -0.002496463 0.007130391 -0.017064404 0.001731978 -0.002093564 0.012716926 -0.001316477 0.022055902 -0.007852718 0.000841537 0.002714677 -0.013004326 0.007296917 0.007099473 0.002251830 -0.001893366 0.003327835 -0.002494957 0.004769133 -0.005194843 -0.001752489 0.002635041 -0.003388339 0.003574088 0.000783442 -0.008585572 -0.010927709 0.000546393 -0.003428803 0.002747516 -0.005606664 0.005802363 0.000234456 -0.011899148 -0.006756750 0.002239484 -0.001383093 -0.005185920 -0.007511282 0.000800029 0.003612795 0.006065120 -0.000645487 0.008190931 0.001500356 -0.000257866 0.028364462 0.008370734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.014871142341 -459.015070292185 -0.000199149844 -459.015068061502 0.000002230683 -459.015072926825 -0.000004865323 -459.015156593493 -0.000083666668 -459.015156213588 0.000000379905 -459.015156820722 -0.000000607134 -459.015156826385 -0.000000005663 -459.015156834654 -0.000000008269 -459.015156834793 -0.000000000139 -459.015156834817 -0.000000000024 -459.015156834802 0.000000000015 -459.015156835 12 4.566720846828e+02 -2.230002504012e+03 7.326320528790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -13.994446 -13.984876 -9.937419 -9.931310 -9.930358 -9.922012 -9.919225 -9.915109 -9.913570 -9.898166 -9.897885 -0.859419 -0.839997 -0.733346 -0.700037 -0.689216 -0.647381 -0.571376 -0.565110 -0.527996 -0.516237 -0.470359 -0.458943 -0.439276 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31.504473 31.523778 22.046767 22.048790 15.958626 15.955933 15.954477 15.959317 15.954170 15.954503 15.955176 15.958528 15.957239 1.810149 1.681522 1.694787 1.624796 1.503450 1.576617 1.528254 1.573692 1.457857 1.437711 1.091406 1.078665 1.307306 1.218053 1.200527 1.262313 1.179193 1.211259 1.206807 1.378546 1.374478 1.320935 1.434038 1.285888 1.142739 1.291277 1.243728 1.870136 1.646387 1.600365 1.478599 1.284800 1.563483 1.197521 1.058458 1.276168 1.250078 1.208988 1.143581 1.228610 1.423985 1.258005 1.211791 1.358133 1.258371 1.257954 1.517119 1.302489 1.789986 1.175608 1.246626 1.214488 1.267707 1.350412 1.492801 1.335448 1.312178 1.461691 1.438257 1.324520 1.675367 1.250650 1.801376 1.767808 1.696405 2.272193 1.868653 1.993235 1.839366 2.437957 2.435099 2.492445 1.771411 2.306129 1.964055 2.229371 1.839430 2.025244 2.439019 2.280987 2.600111 2.148696 2.127751 2.697277 2.023405 2.220266 2.292420 2.381148 2.625115 2.630585 2.871548 2.920113 2.658965 2.993292 2.983980 2.920698 2.890841 2.844775 2.932456 2.634290 2.542237 2.771289 2.681275 2.669970 2.778651 2.764780 2.854432 3.030965 2.901192 3.344143 3.211782 3.461243 57.408776 57.411135 57.411371 57.400282 57.399104 57.402034 57.388803 57.379314 57.386149 80.073013 80.070487 4.566720846828D+02 PT584.300S 2017-06-19T14:53:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N C C C C C C C C C H H H H H H H H H H H H -0.323656 0.013081 -0.199374 -0.507374 -0.432014 -0.442243 0.502580 -0.332822 -0.556338 -0.201557 -0.355548 0.218908 0.250188 0.226935 0.223951 0.233683 0.194853 0.231000 0.250021 0.266451 0.257431 0.236277 0.245568 0.00000 -9.92201 -9.91923 -9.91511 -9.91357 -9.89817 -9.89788 -0.85942 -0.84000 -0.73335 -0.70004 -0.68922 -0.64738 -0.57138 -0.56511 -0.52800 -0.51624 -0.47036 -0.45894 -0.43928 -0.42361 -0.39758 -0.37971 -0.36249 -0.35389 -0.34882 -0.34211 -0.33471 -0.32417 -0.30724 -0.30569 -0.28217 -0.25141 -0.22994 -0.19633 -0.17557 -0.05774 -0.04554 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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 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 -13.99445 -13.98488 -9.93742 -9.93131 -9.93036 -9.92201 -9.91923 -9.91511 -9.91357 -9.89817 -9.89788 -0.85942 -0.84000 -0.73335 -0.70004 -0.68922 -0.64738 -0.57138 -0.56511 -0.52800 -0.51624 -0.47036 -0.45894 -0.43928 -0.42361 -0.39758 -0.37971 -0.36249 -0.35389 -0.34882 -0.34211 -0.33471 -0.32417 -0.30724 -0.30569 -0.28217 -0.25141 -0.22994 -0.19633 -0.17557 -0.05774 -0.04554 0.06287 0.08032 0.08369 0.09511 0.10983 0.11612 0.11679 0.13357 0.13735 0.14294 0.14440 0.15516 0.16791 0.17609 0.19151 0.19430 0.20787 0.22380 0.23327 0.24788 0.25677 0.26199 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15940 0.83096 0.83344 0.79287 0.90891 1.20072 0.92360 0.13813 0.45170 0.13999 1.15981 0.83031 0.89384 0.74014 1.02599 1.04027 0.84335 0.05541 0.13149 0.28086 1.17437 0.81402 0.72873 0.64827 0.86658 0.90941 0.81449 0.01500 0.13784 0.04554 1.17433 0.81418 0.72874 0.62024 0.84666 0.91739 0.88418 0.09067 0.23611 0.16376 1.17431 0.81427 0.72709 0.60715 0.87429 0.92845 0.84946 0.12885 0.22005 0.08851 1.17436 0.81426 0.73376 0.62075 0.80108 0.93631 0.88020 0.08234 0.23993 0.13096 1.17441 0.81393 0.75861 0.40542 0.91044 0.90202 0.77331 -0.16587 -0.20152 0.18675 1.17441 0.81402 0.75697 0.54199 0.93597 0.91441 0.75412 0.05877 0.15618 0.21942 1.17441 0.81405 0.76028 0.55450 0.87052 0.94089 0.77601 0.17743 0.22235 0.23040 1.17440 0.81414 0.75628 0.50748 0.91937 0.91994 0.77241 -0.04338 0.13678 0.23352 1.17444 0.81420 0.76859 0.49979 0.95748 0.85587 0.76471 0.16100 0.12248 0.21870 0.51534 0.27625 0.51501 0.24436 0.51467 0.26708 0.51538 0.26757 0.51588 0.25714 0.51510 0.29677 0.51702 0.26194 0.50430 0.23807 0.51038 0.21009 0.51713 0.23684 0.51399 0.25841 0.51654 0.24385 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 N N C C C C C C C C C H H H H H H H H H H H H -0.379735 -0.001460 -0.154258 -0.476260 -0.412430 -0.413960 0.442515 -0.326255 -0.520859 -0.190940 -0.337256 0.208413 0.240625 0.218249 0.217056 0.226980 0.188129 0.221044 0.257628 0.279532 0.246034 0.227598 0.239611 0.00000 -1.11315577e+00 3.53905528e-01 -2.91308165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8294 0.8995 -0.7404 3.0599 -66.5613 -64.4126 -65.7576 8.6454 -2.2814 0.4454 -0.9842 1.1646 -0.1804 8.6454 -2.2814 0.4454 1.6163 3.4857 -12.2853 1.9558 25.6820 -11.0001 -3.1238 -3.0072 -3.4268 -0.4287 -2105.0311 -313.5595 -275.0958 79.4540 -22.7404 9.1554 22.5739 6.8064 34.2855 -428.2057 -417.8795 -104.0572 15.0478 -12.9221 1.0699 0 -459.0151568 6.441E-9 7.077E-5 -0.7317139,0.8658279,-0.134114,6.4276287,-1.6961694,0.3311606 C01 [X(C9H12N2)] -1.1131558 0.3539055 -0.2913082 @ 0.000232012 0.000083468 0.000068375 0.000031414 -0.000043144 0.000043327 -0.000181996 -0.000066247 -0.000084923 -0.000013464 0.000046188 -0.000004042 0.000029249 0.000025114 -0.000008672 -0.000118317 -0.000118735 0.000088582 0.000039963 0.000238832 0.000004313 -0.000130041 -0.000167017 0.000046921 0.000064936 -0.000063723 -0.000144228 0.000077228 0.000006887 -0.000002307 -0.000022359 0.000064416 0.000071952 0.000049370 -0.000022019 0.000017349 -0.000005791 0.000003679 0.000008153 0.000017375 -0.000000776 0.000023992 0.000011050 -0.000018836 0.000010763 -0.000040477 -0.000001140 0.000023163 -0.000050766 0.000032885 -0.000062114 -0.000005796 0.000058993 -0.000005752 -0.000008459 -0.000104245 -0.000044982 0.000050182 0.000040956 -0.000030232 -0.000009438 0.000009595 0.000035967 -0.000023622 0.000012859 -0.000029045 0.000007747 -0.000017987 -0.000026561 136.1097 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000093047 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21140.inp" -scrdir="/scratch/" chk=000093047-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 000093047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000257 0.000089 0.135732 0.036065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.6832172613 134 312 134 40 40 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 23 23 23 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 0 136.1097 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894639 0.000000 1.485302 3.838730 0.000000 2.354544 4.737445 1.561870 0.000000 2.391735 6.152925 2.477570 1.562743 0.000000 1.483187 6.170736 2.386176 2.480729 1.560839 0.000000 2.498311 2.460642 1.519071 2.586189 3.821269 3.754451 0.000000 2.951791 2.843300 2.561141 3.328260 4.415687 4.291271 1.418389 0.000000 3.739677 1.366797 2.558207 3.547063 4.908239 4.919196 1.417036 2.423845 0.000000 4.326675 2.445416 3.845255 4.585609 5.783644 5.697064 2.440668 1.410738 2.761623 0.000000 5.097697 1.365674 4.304376 5.129237 6.490811 6.465922 2.786389 2.433172 2.331132 1.415499 0.000000 2.174493 3.997165 1.119810 2.186814 2.929538 2.765519 2.152331 3.444811 2.634963 4.583492 4.759910 0.000000 2.815232 4.680060 2.184330 1.103522 2.209024 3.139778 2.657735 2.956771 3.706719 4.112138 4.812820 3.061277 0.000000 3.307439 4.803196 2.215370 1.103502 2.239172 3.329495 3.065238 4.010720 3.630313 5.110360 5.400608 2.399168 1.784483 0.000000 3.258212 6.789630 3.173365 2.224108 1.103785 2.208147 4.590658 5.366955 5.492752 6.709899 7.285225 3.280472 3.019743 2.414966 0.000000 3.022758 6.772581 3.293933 2.204731 1.102897 2.212064 4.438980 4.741311 5.626649 6.070309 6.932349 3.934072 2.347995 2.907039 1.780099 0.000000 2.174793 6.564612 2.845022 3.105651 2.199602 1.116358 4.289890 5.053152 5.250786 6.426933 7.037752 2.777490 3.976114 3.701402 2.342124 3.025469 0.000000 2.139034 6.998409 3.339032 3.354460 2.232589 1.104350 4.555515 4.822613 5.818212 6.207871 7.135595 3.828029 3.786022 4.274682 2.870075 2.401476 1.794725 0.000000 1.028106 4.974194 2.128300 3.311898 3.337683 2.133751 2.820897 3.219063 3.904092 4.458300 5.170347 2.524984 3.779328 4.182454 4.101669 3.983845 2.488089 2.586364 0.000000 2.646087 3.938296 2.756779 3.305022 4.073704 3.867534 2.169720 1.095307 3.416652 2.196820 3.442681 3.797590 2.821664 4.197356 5.125539 4.204613 4.777358 4.179008 2.991973 0.000000 4.078250 2.089860 2.779373 3.710698 5.003920 5.056019 2.186767 3.429329 1.098156 3.859148 3.306321 2.405200 4.125315 3.544148 5.382805 5.858863 5.173217 6.058276 4.229723 4.337844 0.000000 5.014950 3.422603 4.744881 5.377648 6.468759 6.356757 3.443829 2.188338 3.855864 1.094992 2.179797 5.569515 4.764328 5.979519 7.458684 6.607070 7.171836 6.719538 5.122038 2.557625 4.952845 0.000000 6.171630 2.091451 5.399441 6.187870 7.567641 7.552859 3.882077 3.436803 3.307453 2.191841 1.096228 5.823280 5.815295 6.413230 8.361426 7.974589 8.126964 8.197479 6.200976 4.369322 4.174669 2.527382 0.000000 C9H12N2 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 0 136.1097 AuxInfo=1/0/N:10,5,8,4,11,6,9,7,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,10.2/rA:23NN2CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s2s7;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s1;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0308855 0.6106784 0.5770068 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= 4095 NPrTT= 20770 LenC2= 3916 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.49D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -458.858474610839 -458.915697592697 -0.057222981858 -459.006345350145 -0.090647757448 -459.009675147701 -0.003329797556 -459.014448357324 -0.004773209623 -459.015127639627 -0.000679282303 -459.015169780801 -0.000042141174 -459.015172554891 -0.000002774090 -459.015205272262 -0.000032717371 -459.015205330014 -0.000000057752 -459.015205354806 -0.000000024792 -459.015205372636 -0.000000017831 -459.015205374036 -0.000000001400 -459.015205374125 -0.000000000088 -459.015205374124 0.000000000001 -459.015205374128 -0.000000000004 -459.015205374 16 4.566718403658e+02 -2.230002134190e+03 7.326318711887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.06D+02 6.87D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 6.16D+01 2.16D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 2.96D-01 6.91D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 1.35D-04 1.37D-03. 36 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 2.04D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 2.17D-12 1.48D-07. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 7.05D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.472 1.742 98.622 2.945 6.629 71.701 230.453 -0.765 199.751 6.745 24.763 114.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.400S 2017-06-19T14:56:39.000+02:00 -13.99446 -13.98487 -9.93742 -9.93132 -9.93037 -9.92202 -9.91923 -9.91512 -9.91358 -9.89818 -9.89788 -0.85942 -0.84000 -0.73335 -0.70004 -0.68922 -0.64738 -0.57138 -0.56511 -0.52800 -0.51624 -0.47036 -0.45894 -0.43928 -0.42362 -0.39758 -0.37971 -0.36249 -0.35390 -0.34882 -0.34212 -0.33471 -0.32418 -0.30724 -0.30570 -0.28217 -0.25142 -0.22993 -0.19634 -0.17556 -0.05774 -0.04555 0.06287 0.08031 0.08367 0.09510 0.10982 0.11611 0.11678 0.13357 0.13734 0.14294 0.14439 0.15516 0.16791 0.17609 0.19149 0.19430 0.20787 0.22378 0.23325 0.24787 0.25674 0.26195 0.27298 0.28066 0.28457 0.28873 0.29781 0.31610 0.32681 0.34102 0.34875 0.35159 0.36301 0.37476 0.37749 0.39107 0.40033 0.40318 0.41409 0.42775 0.43578 0.44204 0.45690 0.48235 0.49867 0.50850 0.55393 0.55663 0.57114 0.60405 0.63177 0.63915 0.64883 0.68800 0.70013 0.75071 0.77063 0.84234 0.85592 0.89825 0.91901 0.92819 0.93586 0.95205 0.98985 1.00578 1.02809 1.05057 1.06546 1.07936 1.11917 1.12920 1.16604 1.20035 1.21662 1.24787 1.29757 1.37553 1.47198 1.50570 1.52562 22.34007 22.49063 22.53349 22.58877 22.60489 22.63107 22.66910 22.68075 22.73047 31.50448 31.52377 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 N N C C C C C C C C C H H H H H H H H H H H H -0.379716 -0.001340 -0.154362 -0.476109 -0.412533 -0.414047 0.442448 -0.326187 -0.520987 -0.190838 -0.337352 0.208433 0.240604 0.218246 0.217077 0.227018 0.188182 0.221095 0.257620 0.279521 0.246012 0.227590 0.239624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.122096 -0.001340 0.054071 -0.017260 0.031562 -0.004769 0.442448 -0.046666 -0.274974 0.036752 -0.097727 0.00000 -1.11056682e+00 4.64141618e-01 -2.36632891e-02 1.41471898e+02 1.74180289e+00 9.86222432e+01 2.94538496e+00 6.62886068e+00 7.17011193e+01 0.0004 0.0006 0.0009 4.0399 8.7837 14.8062 42.4654 53.6317 108.2848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2942 53.4770 108.2399 117.8653 245.3115 279.0873 327.4132 400.0877 510.3593 547.5234 605.2771 620.7714 661.1452 724.2506 729.5746 798.6320 819.1922 833.2872 902.2578 918.0365 927.2086 933.4773 947.6163 984.8618 1000.3965 1006.7843 1028.2196 1045.6762 1093.4114 1104.7360 1120.3511 1165.9712 1187.6928 1193.8487 1222.1699 1230.0731 1248.9661 1282.9858 1286.1522 1306.3851 1314.8983 1334.8422 1358.5780 1401.7158 1419.1254 1459.0040 1466.2656 1481.0674 1497.8483 1558.6510 1586.1219 2846.6251 2888.0621 3014.2200 3026.1448 3037.9226 3071.1398 3094.4401 3106.9072 3127.2719 3144.1093 3163.9334 3463.8748 2.2824 2.4907 3.3337 2.9755 3.2988 3.3519 5.2120 3.2364 2.9703 2.2552 7.3972 2.6564 5.8153 1.8702 1.7265 1.6613 1.6993 2.9088 2.6508 1.9091 1.4438 2.1422 1.5125 2.1562 1.4676 3.5390 2.8111 1.9839 2.0597 1.8485 3.2387 1.2544 1.3475 1.3481 1.1987 1.6523 1.2391 1.2180 1.3566 3.0449 2.0349 1.3588 1.3505 1.4015 1.9944 2.2066 1.0904 1.0879 1.0945 5.5595 6.0339 1.0815 1.0718 1.0589 1.0656 1.0873 1.1041 1.1054 1.0909 1.0878 1.0915 1.0999 1.0756 0.0024 0.0042 0.0230 0.0244 0.1170 0.1538 0.3292 0.3052 0.4558 0.3983 1.5967 0.6031 1.4977 0.5780 0.5415 0.6243 0.6719 1.1900 1.2714 0.9480 0.7313 1.0998 0.8002 1.2323 0.8653 2.1135 1.7511 1.2781 1.4508 1.3292 2.3951 1.0048 1.1199 1.1320 1.0550 1.4730 1.1388 1.1813 1.3221 3.0617 2.0729 1.4265 1.4686 1.6224 2.3665 2.7675 1.3813 1.4061 1.4468 7.9576 8.9438 5.1636 5.2671 5.6681 5.7496 5.9122 6.1359 6.2363 6.2042 6.2682 6.3572 6.4870 7.6040 0.6954 1.6449 1.1419 2.9483 1.3172 0.6390 0.3653 2.8711 27.5917 33.9909 4.1239 19.2938 1.9082 21.9093 45.0480 15.5529 35.5481 8.8113 3.6621 5.8721 1.5752 3.1270 2.2371 4.3852 0.0878 8.1951 1.1981 2.8798 3.0169 11.4073 30.8955 0.4744 1.4615 6.3264 1.1700 2.5999 20.2315 21.3488 0.6591 3.3098 14.2686 6.9485 2.4971 10.2314 16.0181 21.5684 4.1774 9.6521 0.3119 8.3594 0.6521 66.7862 142.5618 28.9913 44.2421 47.6396 5.8089 52.5569 31.1055 6.6469 15.5051 23.3409 0.1004 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.07 -0.05 0.02 0.05 -0.09 0.00 -0.04 0.01 -0.02 -0.01 0.01 0.03 0.21 0.07 0.01 -0.09 -0.06 0.00 -0.03 0.01 -0.03 -0.04 0.10 0.02 0.02 -0.08 -0.03 -0.02 0.10 -0.01 0.03 0.00 0.02 -0.06 0.03 0.08 -0.14 0.05 -0.16 -0.05 -0.06 -0.15 0.35 0.34 0.26 0.45 -0.05 0.08 -0.28 0.07 -0.04 -0.13 -0.27 0.02 -0.11 -0.06 -0.05 -0.07 0.17 0.04 0.04 -0.15 -0.05 -0.03 0.16 -0.01 0.05 -0.01 0.02 -0.06 -0.04 0.01 0.02 -0.13 0.00 -0.01 0.10 -0.02 0.19 0.11 -0.06 -0.07 -0.08 0.01 0.00 -0.05 0.00 -0.02 0.06 0.01 -0.04 0.12 0.00 0.01 -0.06 0.01 -0.03 0.06 0.01 0.00 -0.07 -0.01 -0.09 0.21 -0.14 0.44 -0.03 0.10 0.28 0.36 0.12 -0.21 -0.23 -0.32 -0.18 -0.08 -0.03 0.07 -0.09 0.06 0.04 -0.01 0.05 -0.16 -0.06 0.01 -0.05 0.20 0.00 0.03 -0.11 0.01 -0.05 0.11 0.02 0.01 -0.12 0.07 0.06 0.12 0.01 0.01 -0.05 0.00 0.00 0.10 -0.15 -0.13 0.00 -0.10 0.02 -0.09 0.06 0.00 -0.09 0.00 -0.02 0.16 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