Gaussian 09 GINC-KIMIK2023 CBGUSER 000070797 EM64L-G09RevD.01 9-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 146.12439999999998 0 1 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000070797.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070797 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 7 11 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 25 10 26 12 27 12 28 29 1.3453 1.3519 1.5299 1.5296 1.0967 1.0969 1.5301 1.0974 1.0975 1.5285 1.0968 1.0969 1.5072 1.0973 1.0975 1.5202 1.0962 1.0963 1.3784 1.0944 1.0947 1.0948 1.3905 1.0843 1.3904 1.0858 1.3856 1.0851 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 5 6 6 6 23 23 24 7 7 10 9 9 12 1 1 12 10 10 11 1 2 2 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 9 9 23 24 25 24 25 25 10 26 26 12 27 27 12 28 28 11 29 29 115.7967 111.3187 109.6485 109.4758 109.6303 109.509 107.1654 111.2602 109.5994 109.521 109.7653 109.8826 106.7043 111.3379 109.6352 109.5086 109.6506 109.489 107.1241 111.681 110.4497 109.6929 109.9464 108.7339 106.171 111.485 109.843 109.8823 109.2425 109.066 107.2203 116.0373 125.1542 118.8085 110.2609 111.0098 110.9875 108.0802 108.0875 108.309 117.3618 122.2172 120.4208 119.7405 120.1308 120.1286 124.0426 115.171 120.7864 117.9041 121.0114 121.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 4 21 21 21 22 22 22 1 1 5 5 7 7 26 26 9 9 27 27 1 1 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 11 11 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 5 9 12 28 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 9 1 9 1 9 23 24 25 23 24 25 23 24 25 10 26 10 26 12 27 12 27 11 29 11 29 10 29 10 29 -179.9924 0.0013 -0.0009 -179.9877 178.6272 57.0449 -59.6959 -59.8887 178.5289 61.7881 57.412 -64.1703 179.0889 -178.6433 59.8436 -57.4186 59.8621 -61.6511 -178.9132 -57.4475 -178.9607 63.7772 178.5289 -58.784 57.9058 -59.9855 62.7016 179.3914 57.0628 179.7499 -63.5603 178.6128 -60.1505 57.572 -59.883 61.3537 179.0762 57.3767 178.6134 -63.6641 -89.9962 90.0097 147.0297 -32.9644 31.1852 -148.8089 179.9232 -60.3313 60.1831 58.3375 178.0829 -61.4026 -58.5608 61.1846 -178.3009 0.002 179.8793 179.9955 -0.1271 -0.0056 179.9595 -179.8853 0.0799 0.006 179.9938 -179.9592 0.0286 -0.0027 -179.9905 179.9834 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5099 LenP2D= 17111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.45D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00351 0.00369 0.00375 0.00383 0.00487 0.01647 0.02132 0.02216 0.02241 0.02258 0.02299 0.02341 0.02511 0.03479 0.03482 0.03544 0.03547 0.04203 0.04756 0.04826 0.04857 0.04918 0.05455 0.05543 0.05638 0.07971 0.08437 0.08457 0.08470 0.08842 0.12195 0.12276 0.12281 0.12288 0.12750 0.15664 0.15999 0.16000 0.16003 0.16010 0.16138 0.16184 0.20468 0.21904 0.21918 0.21927 0.22081 0.22386 0.23216 0.23966 0.25953 0.28090 0.29456 0.29567 0.29873 0.30751 0.33111 0.33919 0.33961 0.33974 0.33995 0.34030 0.34038 0.34045 0.34086 0.34101 0.34226 0.34270 0.34361 0.35089 0.35364 0.35443 0.35548 0.36596 0.44140 0.45336 0.47491 0.50397 0.52189 0.55361 RFO step: Lambda=-6.28872815D-08. 1 2 3 0.00161397 0.00000162 0.00000000 0.00000135 0.00000023 0.00000023 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 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 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 2.59594 2.57735 2.91869 2.92011 2.09789 2.09887 2.93619 2.09657 2.09274 2.92162 2.09767 2.09820 2.86521 2.09194 2.09085 2.91750 2.09612 2.09650 2.68248 2.08949 2.09118 2.09108 2.66981 2.06987 2.67108 2.07033 2.67219 2.07259 2.06859 2.06305 1.97516 1.90526 1.91046 1.90780 1.90639 1.85490 1.96537 1.91298 1.91936 1.90938 1.89043 1.86342 1.97642 1.90849 1.90877 1.90629 1.90585 1.85401 1.95810 1.91175 1.89390 1.92169 1.89462 1.88195 1.97297 1.90458 1.90482 1.91166 1.91171 1.85432 2.02899 2.12334 2.13057 1.94672 1.93741 1.93753 1.88114 1.88092 1.87727 2.08582 2.08965 2.10770 2.07547 2.10273 2.10498 2.15690 2.01962 2.10666 2.06178 2.11978 2.10162 3.11555 -0.00114 0.00085 3.13789 3.12186 0.99216 -1.05130 -1.03253 3.12096 1.07750 0.99111 -1.13859 3.10114 3.13269 1.00264 -1.02080 1.00532 -1.12473 3.13502 -1.01747 3.13566 1.11222 3.08705 -1.05652 0.99383 -1.06440 1.07521 3.12557 0.96054 3.10016 -1.13268 3.13422 -1.01721 1.00222 -1.01769 1.11407 3.13350 1.00289 3.13465 -1.12911 -1.33622 1.78037 2.81299 -0.35361 0.75658 -2.41002 -3.14009 -1.04195 1.04516 1.01531 3.11344 -1.08263 -1.01195 1.08618 -3.10989 0.00080 -3.13727 -3.11444 0.03068 -0.00012 -3.13876 3.13791 -0.00073 -0.00017 -3.13871 3.13846 -0.00009 -0.00020 3.13838 -3.13702 0.00156 -0.00007 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00016 0.00019 0.00021 0.00012 0.00016 0.00018 0.00010 0.00014 0.00016 -0.00036 -0.00029 -0.00035 -0.00028 -0.00021 -0.00027 -0.00038 -0.00032 -0.00037 -0.00198 -0.00190 -0.00205 -0.00197 -0.00178 -0.00170 -0.00052 -0.00047 -0.00057 -0.00057 -0.00052 -0.00061 -0.00055 -0.00050 -0.00059 -0.00030 -0.00021 -0.00038 -0.00030 0.00012 0.00010 0.00003 0.00001 0.00019 0.00013 0.00021 0.00015 -0.00036 -0.00031 -0.00007 -0.00002 -0.00010 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00008 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00010 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00006 0.00011 -0.00009 -0.00004 -0.00002 0.00003 0.00000 -0.00002 0.00007 -0.00010 -0.00005 0.00013 -0.00004 0.00008 -0.00003 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00008 -0.00006 0.00002 0.00004 -0.00010 0.00005 0.00001 0.00002 -0.00004 -0.00001 -0.00003 -0.00007 0.00008 -0.00001 0.00004 0.00003 0.00002 -0.00003 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0.00020 0.00019 0.00026 -0.00030 -0.00036 -0.00023 -0.00029 2.59571 2.57746 2.91864 2.92004 2.09790 2.09890 2.93602 2.09658 2.09276 2.92160 2.09769 2.09824 2.86513 2.09198 2.09090 2.91751 2.09613 2.09652 2.68279 2.08947 2.09117 2.09109 2.66954 2.06990 2.67123 2.07033 2.67203 2.07258 2.06859 2.06302 1.97518 1.90525 1.91044 1.90785 1.90646 1.85479 1.96533 1.91296 1.91926 1.90945 1.89068 1.86326 1.97657 1.90849 1.90876 1.90625 1.90587 1.85388 1.95850 1.91175 1.89396 1.92158 1.89436 1.88184 1.97294 1.90462 1.90484 1.91169 1.91173 1.85422 2.02915 2.12333 2.13043 1.94677 1.93736 1.93747 1.88119 1.88095 1.87725 2.08586 2.08936 2.10796 2.07542 2.10284 2.10492 2.15693 2.01952 2.10672 2.06181 2.11973 2.10165 3.11564 -0.00086 0.00094 3.13791 3.12148 0.99172 -1.05146 -1.03284 3.12058 1.07740 0.99065 -1.13911 3.10089 3.13201 1.00190 -1.02137 1.00460 -1.12550 3.13441 -1.01812 3.13496 1.11169 3.08667 -1.05677 0.99349 -1.06477 1.07497 3.12523 0.96015 3.09990 -1.13303 3.13340 -1.01797 1.00138 -1.01843 1.11338 3.13273 1.00198 3.13380 -1.13004 -1.33770 1.77870 2.81131 -0.35548 0.75526 -2.41154 -3.14122 -1.04302 1.04400 1.01412 3.11232 -1.08385 -1.01306 1.08514 -3.11103 0.00037 -3.13791 -3.11468 0.03024 0.00009 -3.13860 3.13832 -0.00037 -0.00004 -3.13852 3.13865 0.00017 -0.00049 3.13802 -3.13725 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.006603 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.141990e-08 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 7 11 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 25 10 26 12 27 12 28 29 1.3737 1.3639 1.5445 1.5453 1.1102 1.1107 1.5538 1.1095 1.1074 1.5461 1.11 1.1103 1.5162 1.107 1.1064 1.5439 1.1092 1.1094 1.4195 1.1057 1.1066 1.1066 1.4128 1.0953 1.4135 1.0956 1.4141 1.0968 1.0946 -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 = 0.0001|-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 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 7 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 5 6 6 6 23 23 24 7 7 10 9 9 12 1 1 12 10 10 11 1 2 2 2 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 9 9 23 24 25 24 25 25 10 26 26 12 27 27 12 28 28 11 29 29 118.2041 113.1684 109.1634 109.4612 109.3091 109.2281 106.2782 112.6076 109.6054 109.9715 109.3992 108.3134 106.7662 113.2406 109.3487 109.3647 109.2222 109.1974 106.2267 112.1907 109.5353 108.5122 110.1047 108.5538 107.8277 113.0431 109.1242 109.1381 109.5298 109.5327 106.2448 116.2528 121.6585 122.0727 111.5388 111.0056 111.0121 107.7814 107.769 107.5594 119.509 119.7284 120.7624 118.9157 120.4777 120.6063 123.5812 115.7155 120.7027 118.1314 121.4543 120.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 4 21 21 21 22 22 22 1 1 5 5 7 7 26 26 9 9 27 27 1 1 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 11 11 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 5 9 12 28 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 9 1 9 1 9 23 24 25 23 24 25 23 24 25 10 26 10 26 12 27 12 27 11 29 11 29 10 29 10 178.5082 -0.0653 0.0485 179.7879 178.8695 56.8464 -60.2349 -59.1594 178.8176 61.7362 56.7867 -65.2364 177.6823 179.4901 57.4472 -58.4873 57.6005 -64.4423 179.6232 -58.2969 179.6602 63.7258 176.8747 -60.5344 56.9422 -60.9857 61.6052 179.0818 55.035 177.6259 -64.8975 179.5774 -58.282 57.423 -58.3092 63.8315 179.5364 57.4613 179.602 -64.6931 -76.5596 102.0075 161.1725 -20.2605 43.3487 -138.0842 -179.9139 -59.6995 59.8831 58.1728 178.3872 -62.0302 -57.9807 62.2337 -178.1837 0.0458 -179.7522 -178.4443 1.7576 -0.0071 -179.8375 179.7888 -0.0416 -0.0096 -179.8351 179.8206 -0.0049 -0.0113 179.8161 -179.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.576097 0.000000 3.251833 1.529871 0.000000 5.667789 1.529559 2.526166 0.000000 2.421076 2.525767 1.530144 3.885901 0.000000 6.995627 2.525361 3.885258 1.528546 5.050672 0.000000 1.345276 3.868542 2.513394 5.039501 1.507232 6.357141 0.000000 8.154409 3.878152 5.045565 2.519864 6.365485 1.520226 7.558719 0.000000 2.417626 4.662541 3.312213 5.730808 2.484719 7.063725 1.378352 8.198008 0.000000 2.795262 5.953617 4.519714 6.937456 3.749546 8.332553 2.365366 9.398160 1.390461 0.000000 1.351920 5.838757 4.425972 6.841660 3.653424 8.231409 2.284816 9.319117 2.728723 2.378350 0.000000 2.417635 6.470958 4.992922 7.442266 4.220830 8.871200 2.713773 9.925066 2.405174 1.390436 1.385621 0.000000 4.631636 1.096699 2.161383 2.160877 2.764415 2.764111 4.154934 4.180889 5.165622 6.425030 5.961651 6.777980 0.000000 5.075007 1.096853 2.159291 2.159442 2.742060 2.743075 4.154177 4.151663 4.740054 6.107129 6.318991 6.806410 1.765184 0.000000 3.692859 2.161259 1.097374 2.742047 2.163616 4.159131 2.761025 5.139962 3.108290 4.269428 4.659912 4.946422 3.067309 2.516098 0.000000 3.036089 2.160346 1.097494 2.761976 2.165199 4.186001 2.740010 5.184317 3.707322 4.698326 4.147960 4.893788 2.501703 3.065360 1.760985 0.000000 5.562740 2.161030 2.764555 1.096821 4.189464 2.160337 5.171459 2.761285 5.982991 7.071314 6.681944 7.393121 2.501616 3.065849 3.078001 2.546106 0.000000 5.915158 2.159462 2.743307 1.096887 4.160193 2.158323 5.149483 2.738972 5.596038 6.757442 6.977759 7.392249 3.065719 2.512093 2.501263 3.078727 1.764840 0.000000 3.275360 2.768150 2.172220 4.182583 1.097263 5.172115 2.145720 6.542154 2.629275 3.987434 4.383602 4.718911 3.108397 2.528862 2.523702 3.077926 4.727823 4.358618 0.000000 2.528913 2.749649 2.162770 4.179742 1.097479 5.175354 2.130434 6.559830 3.325161 4.456382 3.852825 4.680061 2.533161 3.056728 3.070185 2.520065 4.387035 4.699389 1.754767 0.000000 7.055785 2.769207 4.193481 2.162332 5.197085 1.096211 6.558889 2.147371 7.428376 8.698944 8.342842 9.121393 2.554960 3.087046 4.710821 4.389678 2.501911 3.066228 5.384477 5.087342 0.000000 7.321298 2.749337 4.166391 2.162892 5.152734 1.096291 6.524589 2.145172 7.104783 8.432201 8.567933 9.107779 3.086759 2.510211 4.347839 4.710810 3.068106 2.515358 5.038518 5.335299 1.764962 0.000000 9.078210 4.678305 5.970880 3.470555 7.201405 2.158970 8.471880 1.094420 9.127436 10.366729 10.282185 10.912442 4.851210 4.818561 6.115975 6.159308 3.761471 3.745169 7.300282 7.318399 2.473774 2.472551 0.000000 8.361466 4.192288 5.189568 2.782444 6.563314 2.168612 7.663096 1.094732 8.133916 9.297818 9.454438 9.922015 4.734520 4.362076 5.048962 5.396717 3.129213 2.548433 6.677348 6.927446 3.066070 2.500782 1.771961 0.000000 8.128686 4.205731 5.211238 2.780943 6.598857 2.168348 7.692576 1.094752 8.419531 9.541434 9.249563 9.934221 4.405280 4.720389 5.365707 5.116496 2.570954 3.094384 6.944365 6.738126 2.504488 3.064386 1.772059 1.774794 0.000000 3.395287 4.559486 3.399643 5.588003 2.712904 6.832243 2.160852 7.953617 1.084338 2.153147 3.812932 3.391565 5.205267 4.415003 2.984959 4.046640 6.017161 5.326596 2.462987 3.682585 7.300843 6.726914 8.844337 7.798343 8.301213 0.000000 3.881100 6.729980 5.335535 7.652195 4.632255 9.033423 3.358515 10.050612 2.151328 1.085838 3.370178 2.151282 7.293622 6.781862 4.921703 5.592869 7.849663 7.349793 4.703581 5.413365 9.483629 9.061557 11.018665 9.852970 10.244235 2.484582 0.000000 2.062281 6.535869 5.182972 7.485264 4.482835 8.854085 3.250391 9.906858 3.813073 3.374440 1.085102 2.153261 6.535317 7.112839 5.515613 4.735409 7.199270 7.702853 5.292387 4.492005 8.877206 9.277410 10.864303 10.108372 9.740004 4.897012 4.286282 0.000000 3.390771 7.531537 6.039218 8.453992 5.304180 9.904053 3.797345 10.914892 3.395001 2.158941 2.155358 1.083884 7.838516 7.879958 5.946366 5.879833 8.358159 8.368984 5.786756 5.735309 10.163300 10.160368 11.919632 10.884498 10.886763 4.298693 2.493912 2.500632 0.000000 3.2126177 0.2751635 0.2702617 -9.90600 -9.88212 -9.88121 -9.87825 -9.87755 -9.87654 -9.87003 -0.87523 -0.73792 -0.73577 -0.71525 -0.68234 -0.63681 -0.58382 -0.57463 -0.54155 -0.51640 -0.51170 -0.46577 -0.44400 -0.42356 -0.41351 -0.39058 -0.38467 -0.38292 -0.36382 -0.35731 -0.34730 -0.33833 -0.32927 -0.31417 -0.30139 -0.29558 -0.28128 -0.27810 -0.27257 -0.26392 -0.25679 -0.23064 -0.19974 -0.05501 -0.03818 0.08955 0.09069 0.09591 0.09923 0.11282 0.11736 0.13136 0.13342 0.14621 0.14987 0.15438 0.15897 0.16732 0.16809 0.18440 0.18879 0.18895 0.19766 0.20625 0.20907 0.21589 0.22998 0.23977 0.24483 0.25211 0.25301 0.25679 0.27153 0.27551 0.28194 0.28478 0.29964 0.30738 0.31320 0.32703 0.33404 0.33785 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7.078329 6.975344 7.551590 3.096865 2.533622 2.580908 3.173508 1.775899 0.000000 3.360771 2.827831 2.188598 4.259174 1.107005 5.295798 2.162922 6.692423 2.684477 4.083805 4.495333 4.835019 3.172137 2.591220 2.529910 3.089840 4.797770 4.437040 0.000000 2.620825 2.783113 2.174867 4.234355 1.106429 5.253423 2.142583 6.664830 3.361518 4.526834 3.945326 4.767787 2.557674 3.089365 3.092017 2.519197 4.443409 4.770520 1.788748 0.000000 7.030181 2.809994 4.247028 2.178142 5.278022 1.109217 6.637952 2.181484 7.681081 8.936170 8.331066 9.234666 2.579392 3.139782 4.783058 4.447959 2.530469 3.093406 5.488834 5.136906 0.000000 7.350625 2.803563 4.248181 2.178472 5.265785 1.109418 6.652145 2.181671 7.425411 8.745863 8.628014 9.298294 3.121185 2.576871 4.451451 4.799195 3.093685 2.536432 5.167895 5.413618 1.774729 0.000000 9.090436 4.779770 6.095994 3.540658 7.356096 2.204449 8.632099 1.105712 9.505616 10.725761 10.310273 11.104429 4.936980 4.936834 6.262205 6.288799 3.823384 3.817572 7.473733 7.437827 2.530207 2.529141 0.000000 8.360449 4.281932 5.315453 2.844091 6.718326 2.198397 7.833031 1.106604 8.545945 9.689592 9.478258 10.128014 4.813253 4.467046 5.195018 5.531812 3.171036 2.614133 6.838529 7.049898 3.108300 2.548912 1.787318 0.000000 8.080427 4.287336 5.316349 2.845598 6.729410 2.198440 7.822728 1.106553 8.772217 9.864846 9.209322 10.071540 4.479558 4.816460 5.485633 5.230327 2.623430 3.162603 7.086767 6.839537 2.547505 3.108477 1.787135 1.785466 0.000000 3.420290 4.858216 3.691096 6.001657 2.788006 7.261583 2.181003 8.467587 1.095326 2.186037 3.858156 3.435497 5.423544 4.701591 3.388472 4.313673 6.409930 5.817081 2.466344 3.684389 7.651057 7.155939 9.361589 8.373112 8.804218 0.000000 3.932599 6.991043 5.578689 8.005619 4.747828 9.411531 3.444844 10.503412 2.183214 1.095574 3.428549 2.185192 7.498197 7.052900 5.233978 5.805000 8.171637 7.772021 4.799088 5.480451 9.791717 9.456518 11.481581 10.365055 10.675701 2.528719 0.000000 2.088338 6.485492 5.105762 7.373663 4.543561 8.774147 3.321086 9.793812 3.859437 3.430199 1.096766 2.187737 6.504348 7.135038 5.413375 4.538696 7.008173 7.603506 5.419252 4.603322 8.781917 9.260169 10.776869 10.008518 9.567290 4.953787 4.353620 0.000000 3.426377 7.642644 6.128682 8.577414 5.403451 10.054780 3.889342 11.082735 3.439204 2.193389 2.182903 1.094650 7.931327 8.036679 6.048852 5.896781 8.423709 8.530394 5.918760 5.830861 10.271010 10.355099 12.105243 11.087537 11.010942 4.361450 2.542498 2.528215 0.000000 3.1065850 0.2654439 0.2596862 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5066 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -483.156554356081 -483.254339211345 -0.097784855265 -483.431766108641 -0.177426897295 -483.431533282767 0.000232825873 -483.434964921372 -0.003431638604 -483.435280648646 -0.000315727275 -483.435295963388 -0.000015314741 -483.435298074975 -0.000002111587 -483.435431112191 -0.000133037216 -483.435431308846 -0.000000196655 -483.435431273423 0.000000035423 -483.435431378992 -0.000000105569 -483.435431380237 -0.000000001245 -483.435431380366 -0.000000000129 -483.435431380389 -0.000000000024 -483.435431380396 -0.000000000006 -483.435431380 16 4.816209438767e+02 -2.414307060960e+03 8.031780103816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34263570e-01 7.82604204e-01 1.18879836e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004738482 -0.011924228 0.002854956 -0.002462995 0.001095988 0.009812988 0.002897376 -0.000890084 -0.005553755 0.001220172 -0.000718577 -0.010699469 -0.004537024 -0.004245464 -0.002565084 -0.000137403 0.000353336 0.005689980 0.039428355 -0.007193651 -0.023084716 0.006863539 -0.000266575 -0.000810296 -0.012698393 0.018673684 0.006022639 -0.009243875 0.020572444 0.004016661 -0.001534142 -0.022342591 0.003062930 -0.013466369 0.002693445 0.005877407 0.000548104 -0.006254528 -0.004486333 0.001120495 0.005528545 -0.005914270 -0.000651400 0.006480784 0.004094146 -0.002256006 -0.005077627 0.003635092 -0.000585540 -0.005385650 0.005616569 -0.000672887 0.006378537 0.004745927 0.002029798 0.006686177 -0.002369255 0.000850478 -0.005834200 -0.000931113 -0.000282473 -0.006088100 -0.005171638 -0.000712580 0.005031384 -0.006333687 0.008353570 0.000023605 -0.000633054 -0.000015839 0.005843917 0.004428125 0.000234537 -0.004821034 0.005515486 0.004845841 0.003936035 -0.002884520 -0.003832655 0.005996447 0.001233512 -0.004114373 -0.007002846 0.002133782 -0.006449827 -0.001249173 0.002696990 0.039428355 0.007932846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -483.444150038064 -483.444617793984 -0.000467755920 -483.444619358146 -0.000001564162 -483.444620907451 -0.000001549305 -483.444678375722 -0.000057468271 -483.444678401090 -0.000000025368 -483.444678560941 -0.000000159851 -483.444678626303 -0.000000065362 -483.444678636437 -0.000000010134 -483.444678636539 -0.000000000102 -483.444678636608 -0.000000000069 -483.444678636609 -0.000000000001 -483.444678637 12 4.808044712794e+02 -2.392270619471e+03 7.926725196024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -13.992399 -9.941828 -9.934066 -9.923754 -9.914585 -9.913442 -9.892012 -9.886210 -9.884682 -9.883880 -9.882342 -9.876272 -0.860677 -0.729797 -0.726776 -0.707638 -0.675823 -0.633520 -0.582331 -0.568430 -0.540849 -0.514520 -0.507876 -0.459672 -0.438026 -0.416588 -0.413362 -0.386945 -0.381188 -0.376342 -0.361769 -0.354937 -0.344837 -0.337786 -0.325816 -0.317688 -0.303130 -0.294406 -0.278280 -0.277262 -0.269479 -0.268427 -0.254250 -0.228040 -0.197636 -0.059003 -0.045340 0.080218 0.089661 0.092510 0.099654 0.108581 0.115329 0.126528 0.127951 0.141574 0.146865 0.150804 0.158189 0.161448 0.164537 0.177620 0.179242 0.184221 0.191136 0.198884 0.199620 0.210984 0.223123 0.230654 0.235275 0.247313 0.250566 0.251578 0.263788 0.273744 0.278317 0.281575 0.294902 0.305836 0.312651 0.325082 0.333642 0.334669 0.342403 0.352349 0.359308 0.363188 0.371001 0.380262 0.385054 0.393712 0.403665 0.416712 0.428833 0.435193 0.449270 0.456457 0.479221 0.493616 0.510478 0.515395 0.543783 0.558726 0.572145 0.586002 0.601583 0.626534 0.660151 0.668873 0.686243 0.715069 0.761499 0.837948 0.866310 0.888400 0.890593 0.905557 0.927394 0.968240 0.984509 0.993901 1.010347 1.020987 1.031996 1.069181 1.085492 1.087830 1.098778 1.109447 1.150390 1.162919 1.175321 1.180860 1.202068 1.236354 1.264978 1.289326 1.387890 1.413815 1.482164 1.522189 22.359035 22.478225 22.516416 22.551016 22.590956 22.625661 22.641595 22.668503 22.688255 22.690315 22.732615 31.545699 22.045937 15.955642 15.955631 15.956061 15.955486 15.954530 15.956304 15.958161 15.958962 15.958168 15.958276 15.957745 1.815072 1.518102 1.570989 1.451306 1.472910 1.460703 1.486188 1.548187 1.536803 1.348157 1.178758 1.051220 1.294232 0.910937 1.327723 0.980658 1.180261 1.028418 1.234235 1.116491 1.138479 1.201368 1.131781 1.413304 1.100985 1.198149 1.092624 1.183855 1.041903 1.386880 1.310140 1.252765 1.867750 1.596109 1.466599 1.719754 0.974613 1.103810 1.042599 1.106045 1.058417 1.220184 1.146044 1.169917 1.129601 1.170076 1.051129 1.019369 1.180203 1.134050 1.304831 1.012692 1.216572 1.133531 1.165645 1.198846 1.277828 1.190014 1.460294 1.357371 1.358930 1.409527 1.359159 1.300863 1.314449 1.256592 1.236638 1.325238 1.177837 1.731726 1.356249 1.441367 1.275773 1.841053 1.649009 2.188462 1.817916 1.597082 1.680647 1.913886 1.962964 2.011040 1.868269 2.123605 2.280173 2.030211 1.874380 2.559547 1.619583 2.437653 2.344250 2.517122 2.051619 2.493119 2.344231 1.810999 2.114195 1.932804 2.294137 2.000874 2.300812 2.865062 2.969858 2.893637 2.835084 2.966390 3.000379 3.109830 3.074929 2.505954 3.004375 2.679116 3.011038 2.743368 2.521310 2.573175 2.668486 2.659954 2.614794 2.563927 2.575514 2.555658 2.580716 2.717226 2.806789 2.658278 2.884468 2.941322 3.424876 3.147185 57.406847 57.413764 57.410430 57.408107 57.410778 57.400676 57.396154 57.383763 57.382920 57.372039 57.383530 80.069304 4.808044712794D+02 PT1131.800S Fri Jun 9 01:55:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.006922 -0.368576 -0.398098 -0.366862 -0.509086 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6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15978 0.83029 0.88969 0.74992 0.98887 1.08140 0.84894 0.08816 0.19008 0.19870 1.17431 0.81423 0.72434 0.61712 0.85889 0.91480 0.87849 0.04528 0.19138 0.13681 1.17432 0.81422 0.72595 0.61877 0.84813 0.92595 0.87411 0.04641 0.22188 0.13279 1.17432 0.81424 0.72493 0.61279 0.85811 0.91484 0.87655 0.04119 0.20180 0.13715 1.17426 0.81413 0.72457 0.66991 0.85687 0.93555 0.88436 0.06269 0.21929 0.15185 1.17431 0.81428 0.72474 0.60609 0.85380 0.91638 0.87843 0.05664 0.19715 0.13299 1.17447 0.81394 0.77020 0.38185 0.89782 0.86714 0.77161 -0.03102 0.03043 0.14311 1.17426 0.81436 0.72499 0.68410 0.89181 0.91587 0.89089 0.18298 0.23371 0.18309 1.17439 0.81407 0.75368 0.52852 0.89094 0.92383 0.80167 0.06703 0.17881 0.22096 1.17445 0.81415 0.76030 0.50479 0.89497 0.92727 0.77177 0.07727 0.08349 0.17278 1.17444 0.81416 0.77040 0.49134 0.84924 0.95058 0.77841 0.15111 0.17746 0.20725 1.17440 0.81418 0.75516 0.51220 0.90880 0.90378 0.79994 0.15930 -0.05870 0.21995 0.51325 0.29477 0.51385 0.29957 0.51375 0.28782 0.51192 0.26098 0.51331 0.29469 0.51348 0.29902 0.51385 0.28401 0.50952 0.26860 0.51413 0.28974 0.51420 0.29224 0.51140 0.27370 0.51094 0.27974 0.51086 0.27839 0.51505 0.24657 0.51533 0.24943 0.51684 0.24620 0.51373 0.25674 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.025819 -0.355637 -0.382521 -0.355914 -0.493484 -0.354814 0.180433 -0.696064 -0.353910 -0.181229 -0.364383 -0.189002 0.191976 0.186572 0.198428 0.227098 0.192001 0.187498 0.202139 0.221870 0.196130 0.193556 0.214901 0.209317 0.210746 0.238383 0.235239 0.236959 0.229529 0.00000 -2.96738618e-01 7.21121643e-01 3.73303635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7542 1.8329 0.0949 1.9843 -66.1888 -72.6533 -75.4429 -3.2600 -4.0385 -1.8182 5.2396 -1.2250 -4.0146 -3.2600 -4.0385 -1.8182 -108.2181 3.7504 -5.0328 -24.3608 3.5631 16.9180 -15.4783 -3.7037 -0.2169 5.0352 -5070.5881 -335.6189 -306.2595 7.4675 -151.3524 14.8921 13.9505 -10.6513 23.8840 -884.2144 -945.1616 -101.6160 -6.6303 -10.7447 17.2421 0 -483.4446786 3.102E-9 3.599E-5 3.8954787,-0.9107461,-2.9847326,-2.4237467,-3.002494,-1.3517995 C01 [X(C11H17N1)] -0.2967386 0.7211216 0.0373304 @ 0.000048089 0.000055978 -0.000024217 -0.000007756 -0.000005366 0.000050502 0.000001908 -0.000004386 -0.000050539 -0.000000074 -0.000004026 -0.000052789 -0.000009354 0.000020611 0.000070386 -0.000003972 -0.000011066 0.000028290 0.000051459 -0.000154158 -0.000041297 0.000010201 0.000008244 -0.000015654 -0.000166461 0.000076315 0.000051595 0.000087391 0.000045423 -0.000050086 -0.000047562 0.000051234 0.000041032 0.000020864 -0.000062029 0.000018592 -0.000001317 -0.000006069 -0.000007268 -0.000005687 -0.000004093 -0.000016095 0.000000623 -0.000000027 0.000004579 0.000011255 0.000004549 0.000019211 -0.000002966 0.000004023 0.000011790 0.000000801 0.000005577 0.000005312 -0.000006723 -0.000004305 -0.000009842 -0.000007316 -0.000018583 -0.000003102 0.000004938 -0.000002341 -0.000008978 -0.000003281 -0.000003351 -0.000017812 -0.000002920 -0.000007625 -0.000002645 0.000001763 0.000005904 -0.000011481 -0.000005138 0.000006381 0.000005635 0.000034444 -0.000007295 -0.000003741 -0.000004853 -0.000003528 -0.000000925 0.000005732 0.000005566 0.000011665 -0.000004090 0.000008441 -0.000002120 146.12439999999998 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000070797 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16989.inp" -scrdir="/scratch/" chk=000070797-Freq.chk nprocshared=8 mem=31GB #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 000070797 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000062 0.103277 0.032096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.032292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.3489278254 154 356 154 45 45 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 29 29 29 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 0 146.12439999999998 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549827 0.000000 3.179861 1.544505 0.000000 5.617957 1.545257 2.579013 0.000000 2.455316 2.577737 1.553765 3.963767 0.000000 6.985464 2.581376 3.962650 1.546052 5.159063 0.000000 1.373712 3.924367 2.548061 5.126772 1.516207 6.470574 0.000000 8.141047 3.960665 5.156299 2.577288 6.503599 1.543875 7.703960 0.000000 2.439060 4.880605 3.521079 6.021238 2.568962 7.374707 1.419507 8.566697 0.000000 2.837036 6.159423 4.708804 7.206702 3.853565 8.626220 2.446763 9.744962 1.412802 0.000000 1.363873 5.843121 4.399498 6.820530 3.713758 8.243367 2.349082 9.324041 2.763342 2.425342 0.000000 2.448104 6.579510 5.078236 7.567369 4.310369 9.024661 2.795443 10.099236 2.434149 1.413477 1.414062 0.000000 4.624994 1.110152 2.177989 2.180539 2.809984 2.807727 4.198661 4.250252 5.334870 6.590434 5.973402 6.870671 0.000000 5.099846 1.110676 2.182237 2.179878 2.796044 2.812118 4.223779 4.248286 4.960698 6.328622 6.379713 6.953720 1.776872 0.000000 3.601444 2.183192 1.109456 2.803712 2.188656 4.252412 2.804558 5.270033 3.374254 4.503129 4.619373 5.041720 3.096330 2.549822 0.000000 2.868478 2.186389 1.107430 2.835118 2.172997 4.270109 2.739923 5.303267 3.882291 4.847592 4.024798 4.912495 2.525955 3.100818 1.779365 0.000000 5.463348 2.180967 2.804755 1.110039 4.258686 2.180024 5.237620 2.807453 6.248302 7.306784 6.598990 7.468075 2.539047 3.096193 3.114973 2.607098 0.000000 5.876234 2.181385 2.813266 1.110320 4.252579 2.179912 5.262927 2.800516 5.937899 7.078329 6.975344 7.551590 3.096864 2.533623 2.580907 3.173509 1.775898 0.000000 3.360772 2.827830 2.188597 4.259174 1.107005 5.295797 2.162922 6.692423 2.684478 4.083805 4.495334 4.835019 3.172136 2.591220 2.529910 3.089839 4.797770 4.437040 0.000000 2.620825 2.783113 2.174867 4.234355 1.106430 5.253423 2.142583 6.664830 3.361519 4.526834 3.945327 4.767787 2.557674 3.089365 3.092018 2.519197 4.443409 4.770521 1.788748 0.000000 7.030181 2.809994 4.247028 2.178143 5.278022 1.109217 6.637952 2.181485 7.681081 8.936169 8.331066 9.234665 2.579392 3.139782 4.783058 4.447960 2.530470 3.093407 5.488834 5.136906 0.000000 7.350625 2.803563 4.248181 2.178473 5.265785 1.109419 6.652145 2.181672 7.425411 8.745863 8.628014 9.298294 3.121185 2.576871 4.451450 4.799196 3.093686 2.536432 5.167894 5.413618 1.774729 0.000000 9.090436 4.779770 6.095994 3.540658 7.356095 2.204449 8.632098 1.105712 9.505616 10.725760 10.310273 11.104429 4.936979 4.936834 6.262204 6.288799 3.823384 3.817572 7.473732 7.437827 2.530207 2.529140 0.000000 8.360450 4.281932 5.315454 2.844091 6.718327 2.198397 7.833031 1.106604 8.545946 9.689592 9.478259 10.128014 4.813253 4.467047 5.195018 5.531813 3.171036 2.614133 6.838529 7.049899 3.108301 2.548913 1.787318 0.000000 8.080427 4.287336 5.316349 2.845598 6.729410 2.198440 7.822727 1.106553 8.772217 9.864846 9.209323 10.071540 4.479558 4.816461 5.485633 5.230327 2.623430 3.162603 7.086767 6.839537 2.547505 3.108478 1.787135 1.785467 0.000000 3.420291 4.858216 3.691095 6.001657 2.788006 7.261582 2.181003 8.467587 1.095326 2.186037 3.858156 3.435497 5.423544 4.701591 3.388472 4.313672 6.409930 5.817081 2.466344 3.684390 7.651057 7.155939 9.361589 8.373112 8.804218 0.000000 3.932600 6.991043 5.578689 8.005619 4.747828 9.411531 3.444845 10.503412 2.183214 1.095574 3.428549 2.185192 7.498197 7.052900 5.233979 5.805000 8.171637 7.772022 4.799088 5.480452 9.791717 9.456518 11.481581 10.365056 10.675702 2.528719 0.000000 2.088337 6.485492 5.105762 7.373663 4.543562 8.774146 3.321086 9.793812 3.859438 3.430199 1.096766 2.187737 6.504348 7.135038 5.413375 4.538696 7.008173 7.603506 5.419253 4.603322 8.781917 9.260169 10.776869 10.008518 9.567290 4.953787 4.353621 0.000000 3.426377 7.642644 6.128681 8.577414 5.403452 10.054780 3.889342 11.082734 3.439204 2.193389 2.182903 1.094650 7.931327 8.036678 6.048853 5.896781 8.423709 8.530395 5.918760 5.830862 10.271010 10.355099 12.105242 11.087537 11.010942 4.361450 2.542499 2.528215 0.000000 C11H17N 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 0 146.12439999999998 AuxInfo=1/0/N:8,6,4,2,3,10,12,5,9,11,7,1/CRV:6.3,7.3,9.3,10.3,11.3,12.2/rA:29N2CCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s7;s9;s1;s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1065841 0.2654439 0.2596862 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= 5671 NPrTT= 28269 LenC2= 5066 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -483.189973006035 -483.277281149208 -0.087308143173 -483.440846243394 -0.163565094186 -483.440916066834 -0.000069823440 -483.444552887045 -0.003636820211 -483.444760100625 -0.000207213580 -483.444777188058 -0.000017087433 -483.444779625830 -0.000002437772 -483.444662624255 0.000117001574 -483.444662657376 -0.000000033120 -483.444662697999 -0.000000040623 -483.444662735496 -0.000000037497 -483.444662736356 -0.000000000860 -483.444662736363 -0.000000000007 -483.444662736362 0.000000000001 -483.444662736376 -0.000000000014 -483.444662736 16 4.808047275016e+02 -2.392271169251e+03 7.926728511879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182112. IVT= 92172 IEndB= 92172 NGot= 4160749568 MDV= 4089429317 LenX= 4089429317 LenY= 4089405160 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098451. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.45D-15 1.11D-09 XBig12= 1.94D+02 6.99D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.45D-15 1.11D-09 XBig12= 5.91D+01 1.89D+00. 87 vectors produced by pass 2 Test12= 5.45D-15 1.11D-09 XBig12= 1.89D-01 4.45D-02. 87 vectors produced by pass 3 Test12= 5.45D-15 1.11D-09 XBig12= 2.39D-05 5.19D-04. 39 vectors produced by pass 4 Test12= 5.45D-15 1.11D-09 XBig12= 4.02D-09 6.39D-06. 3 vectors produced by pass 5 Test12= 5.45D-15 1.11D-09 XBig12= 2.92D-13 6.74D-08. 1 vectors produced by pass 6 Test12= 5.45D-15 1.11D-09 XBig12= 1.76D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.446 -5.883 114.907 14.656 5.017 89.932 233.234 -13.352 227.621 39.717 20.413 153.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.100S Fri Jun 9 01:57:08 2017 -13.99238 -9.94182 -9.93405 -9.92374 -9.91458 -9.91343 -9.89201 -9.88621 -9.88468 -9.88388 -9.88234 -9.87627 -0.86066 -0.72980 -0.72677 -0.70764 -0.67582 -0.63352 -0.58233 -0.56842 -0.54084 -0.51452 -0.50787 -0.45966 -0.43802 -0.41659 -0.41336 -0.38694 -0.38119 -0.37634 -0.36177 -0.35493 -0.34483 -0.33778 -0.32581 -0.31769 -0.30313 -0.29440 -0.27828 -0.27726 -0.26948 -0.26842 -0.25425 -0.22805 -0.19762 -0.05900 -0.04533 0.08022 0.08967 0.09251 0.09967 0.10860 0.11533 0.12654 0.12796 0.14157 0.14687 0.15080 0.15819 0.16145 0.16454 0.17762 0.17925 0.18422 0.19115 0.19889 0.19963 0.21100 0.22314 0.23067 0.23529 0.24733 0.25057 0.25159 0.26380 0.27388 0.27835 0.28158 0.29492 0.30584 0.31266 0.32509 0.33364 0.33470 0.34248 0.35234 0.35930 0.36319 0.37103 0.38027 0.38510 0.39380 0.40374 0.41673 0.42883 0.43524 0.44927 0.45646 0.47922 0.49362 0.51049 0.51541 0.54380 0.55873 0.57216 0.58599 0.60155 0.62652 0.66011 0.66887 0.68623 0.71506 0.76148 0.83795 0.86630 0.88839 0.89064 0.90557 0.92737 0.96824 0.98451 0.99390 1.01035 1.02098 1.03201 1.06918 1.08549 1.08783 1.09883 1.10945 1.15039 1.16292 1.17532 1.18086 1.20207 1.23637 1.26499 1.28932 1.38789 1.41382 1.48217 1.52219 22.35905 22.47823 22.51642 22.55102 22.59096 22.62567 22.64160 22.66850 22.68825 22.69031 22.73263 31.54572 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.026008 -0.355633 -0.382621 -0.355935 -0.493494 -0.354769 0.180837 -0.696116 -0.354093 -0.181252 -0.364223 -0.189104 0.191984 0.186584 0.198436 0.227128 0.192015 0.187502 0.202131 0.221875 0.196120 0.193547 0.214910 0.209325 0.210755 0.238378 0.235245 0.236950 0.229529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.026008 0.022935 0.042943 0.023581 -0.069488 0.034898 0.180837 -0.061125 -0.115715 0.053992 -0.127274 0.040424 0.00000 -3.05651136e-01 -6.11098397e-01 -3.77874174e-01 1.63446335e+02 -5.88287666e+00 1.14907442e+02 1.46564576e+01 5.01672949e+00 8.99320462e+01 -21.5428 -7.8393 -0.0008 -0.0007 -0.0004 3.7797 19.3851 32.6103 48.6025 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 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