Gaussian 09 GINC-KIMIK2064 CBGUSER 000294723 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6504.inp" -scrdir="/scratch/" chk=000294723.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294723 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 12 13 13 13 5 8 7 10 8 6 8 9 6 7 14 15 16 17 18 19 20 21 11 22 23 12 13 24 25 26 1.4641 1.4016 1.4444 1.4598 1.201 1.4915 1.4217 1.4782 1.5464 1.5339 1.1089 1.1075 1.1137 1.1045 1.1046 1.1039 1.1018 1.1078 1.4402 1.1103 1.1101 1.2073 1.4319 1.1045 1.1048 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 6 8 1 1 1 6 6 7 4 4 4 5 5 15 2 2 2 5 5 17 1 1 3 4 4 4 19 19 20 2 2 2 11 11 22 12 12 12 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 8 10 8 9 9 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 3 4 4 19 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 110.7677 112.8731 109.7811 117.7059 118.4877 105.4421 105.8265 105.322 113.7192 113.595 112.0073 103.3814 113.3721 109.2359 112.1116 111.6173 107.164 102.9712 109.8954 110.6998 112.3094 111.1558 109.6579 120.7323 108.977 130.1207 108.9244 113.6859 109.1837 108.918 107.6901 108.2718 105.1538 108.5505 108.7187 112.0016 112.0021 110.1925 111.6723 111.5945 111.5034 107.3152 107.2606 107.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 10 11 10 11 11 12 11 12 12 13 12 13 15 19 15 19 -1 -1 -2 -2 179.194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6915 179.781 180.5224 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 8 8 8 5 5 10 10 10 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 5 5 5 8 8 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 6 7 14 3 4 5 17 18 11 22 23 5 15 16 5 15 16 1 3 1 3 19 20 21 19 20 21 4 15 16 4 15 16 4 15 16 2 17 18 2 17 18 2 17 18 24 25 26 24 25 26 24 25 26 5.5355 -115.2662 125.9498 178.3988 2.6779 174.1855 -65.9709 55.3073 178.7038 -61.2775 58.5991 13.0644 -108.5572 132.0171 152.6512 31.0295 -88.3961 -10.2675 174.5437 -149.4966 35.3146 64.7979 -56.8481 -177.8534 -159.1561 79.1979 -41.8074 -10.9884 111.4774 -128.2816 104.5055 -133.0287 -12.7877 -125.8108 -3.3449 116.8961 -177.3255 64.5115 -58.7656 67.4074 -50.7556 -174.0327 -63.0696 178.7674 55.4904 -167.026 72.9829 -47.0727 75.3796 -44.6115 -164.6671 -49.1879 -169.179 70.7654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4856 LenP2D= 16246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.91D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00230 0.00303 0.00343 0.00593 0.00905 0.01100 0.01162 0.02856 0.03363 0.03479 0.03927 0.03964 0.03999 0.04838 0.05417 0.05466 0.05527 0.05929 0.06034 0.06132 0.07153 0.07525 0.07685 0.07955 0.09073 0.09171 0.10627 0.10823 0.11918 0.13414 0.13918 0.15542 0.15687 0.15937 0.16075 0.16140 0.16606 0.16702 0.19393 0.22038 0.22674 0.24084 0.24412 0.24933 0.26638 0.27726 0.29500 0.31533 0.32247 0.32575 0.32602 0.32730 0.32825 0.32880 0.33137 0.33171 0.33185 0.33196 0.33212 0.33228 0.33467 0.34576 0.36011 0.37294 0.38410 0.39330 0.40318 0.42548 0.43620 0.94789 1.01076 RFO step: Lambda=-1.31033142D-07. 1 2 3 0.00159088 0.00000140 0.00000000 0.00000134 0.00000072 0.00000072 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 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 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 2.82063 2.70879 2.77377 2.80027 2.35374 2.77993 2.62533 2.75902 2.93645 2.89776 2.07979 2.09476 2.08609 2.10273 2.09762 2.08965 2.09377 2.08321 2.76733 2.10255 2.10353 2.33101 2.77841 2.08924 2.08850 2.08878 1.89342 1.94332 1.97337 2.15480 2.13803 1.83071 1.88438 1.87952 1.97960 1.96323 1.91998 1.77471 1.94128 1.96341 1.95448 1.93337 1.89564 1.84571 1.93808 1.94298 1.92775 1.91286 1.89633 2.14864 1.88664 2.24791 1.93815 1.94322 1.88543 1.89577 1.90278 1.89776 1.91714 1.90479 1.90773 1.92701 1.92587 1.88077 1.93653 1.94221 1.93770 1.88174 1.87953 1.88360 3.17121 3.13585 3.14542 3.13578 0.28919 -1.82688 2.38379 3.02119 -0.12310 3.08054 -1.11111 1.00425 3.11886 -1.04942 1.00350 0.27946 -1.80388 2.34822 -3.05509 1.14476 -0.98632 -0.11005 3.02865 -3.06080 0.07789 1.12349 -0.99137 -3.07396 -2.22884 1.93948 -0.14311 -0.33049 1.74346 -2.42062 1.72175 -2.48749 -0.36838 -2.36843 -0.29448 1.82462 -3.10176 1.08312 -1.00563 1.16068 -0.93762 -3.02637 -1.05521 3.12967 1.04092 -2.91360 1.27702 -0.82533 1.26336 -0.82920 -2.93155 -0.80328 -2.89585 1.28499 -0.00003 -0.00013 0.00005 0.00000 0.00007 -0.00008 -0.00001 0.00003 0.00009 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00009 0.00007 0.00001 -0.00001 -0.00006 -0.00009 -0.00004 0.00006 -0.00006 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00014 0.00004 0.00000 0.00004 -0.00013 -0.00002 -0.00001 0.00007 0.00000 0.00007 -0.00001 0.00013 -0.00006 -0.00006 0.00011 -0.00010 0.00011 -0.00002 -0.00003 -0.00006 -0.00003 0.00004 -0.00002 -0.00005 0.00007 -0.00014 0.00017 0.00003 0.00001 0.00006 -0.00013 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00007 0.00075 -0.00006 -0.00028 0.00034 0.00033 0.00027 -0.00033 -0.00037 0.00036 0.00034 0.00035 -0.00016 -0.00013 -0.00015 -0.00002 0.00000 0.00009 0.00050 0.00052 0.00061 0.00024 0.00019 -0.00027 -0.00032 -0.00223 -0.00227 -0.00222 -0.00166 -0.00170 -0.00165 -0.00018 -0.00006 -0.00015 -0.00024 -0.00013 -0.00022 -0.00009 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00013 0.00012 0.00014 0.00002 0.00001 0.00003 -0.00026 0.00002 -0.00005 -0.00013 0.00014 0.00007 -0.00010 0.00018 0.00010 -0.00003 -0.00027 0.00009 -0.00002 0.00010 -0.00019 0.00002 0.00014 0.00032 -0.00019 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00012 0.00002 -0.00013 0.00007 0.00009 -0.00015 0.00007 0.00009 -0.00019 0.00009 0.00001 0.00000 -0.00004 0.00003 0.00009 -0.00008 0.00014 -0.00014 0.00013 -0.00016 0.00001 0.00003 -0.00014 0.00018 -0.00004 0.00003 -0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00010 -0.00005 -0.00002 0.00003 -0.00004 -0.00002 -0.00005 -0.00004 -0.00004 0.00002 0.00005 0.00007 0.00010 -0.00013 0.00024 -0.00027 -0.00083 -0.00091 -0.00097 0.00045 0.00052 0.00049 0.00030 0.00033 -0.00100 -0.00094 -0.00101 -0.00051 -0.00055 -0.00042 -0.00070 -0.00073 -0.00061 -0.00001 0.00007 0.00020 0.00028 0.00003 -0.00001 -0.00001 -0.00018 -0.00022 -0.00022 0.00077 0.00078 0.00077 0.00069 0.00071 0.00069 0.00073 0.00075 0.00073 -0.00087 -0.00069 -0.00063 -0.00093 -0.00075 -0.00070 -0.00082 -0.00064 -0.00059 0.00019 0.00015 0.00019 0.00011 0.00008 0.00011 0.00015 0.00012 0.00015 -0.00005 -0.00036 0.00015 -0.00001 0.00009 -0.00025 -0.00007 0.00010 0.00038 -0.00024 -0.00002 0.00001 0.00007 -0.00005 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00007 -0.00013 0.00012 -0.00004 -0.00017 0.00006 0.00016 -0.00019 0.00016 0.00000 0.00012 -0.00010 -0.00004 0.00020 -0.00018 0.00025 -0.00017 0.00010 -0.00022 -0.00003 0.00007 -0.00016 0.00014 0.00002 -0.00011 0.00013 -0.00001 0.00005 0.00003 -0.00009 0.00013 -0.00008 -0.00004 0.00004 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00005 0.00003 0.00062 0.00018 -0.00055 -0.00049 -0.00057 -0.00070 0.00012 0.00014 0.00085 0.00064 0.00068 -0.00116 -0.00107 -0.00115 -0.00053 -0.00054 -0.00034 -0.00019 -0.00021 0.00000 0.00023 0.00026 -0.00007 -0.00005 -0.00220 -0.00228 -0.00223 -0.00184 -0.00192 -0.00187 0.00059 0.00072 0.00061 0.00045 0.00058 0.00047 0.00064 0.00077 0.00066 -0.00086 -0.00069 -0.00062 -0.00080 -0.00063 -0.00056 -0.00080 -0.00063 -0.00056 -0.00007 0.00017 0.00013 -0.00002 0.00022 0.00018 0.00005 0.00029 0.00025 2.82058 2.70843 2.77392 2.80026 2.35383 2.77968 2.62526 2.75912 2.93683 2.89752 2.07977 2.09478 2.08616 2.10268 2.09762 2.08962 2.09376 2.08318 2.76730 2.10256 2.10354 2.33098 2.77844 2.08923 2.08848 2.08876 1.89349 1.94334 1.97344 2.15467 2.13815 1.83067 1.88421 1.87958 1.97977 1.96303 1.92014 1.77471 1.94140 1.96331 1.95444 1.93357 1.89546 1.84596 1.93792 1.94307 1.92753 1.91284 1.89640 2.14848 1.88677 2.24793 1.93804 1.94334 1.88542 1.89582 1.90281 1.89767 1.91727 1.90472 1.90769 1.92705 1.92582 1.88076 1.93651 1.94219 1.93767 1.88177 1.87953 1.88366 3.17124 3.13647 3.14560 3.13523 0.28870 -1.82745 2.38308 3.02131 -0.12296 3.08139 -1.11047 1.00493 3.11770 -1.05049 1.00235 0.27893 -1.80442 2.34789 -3.05528 1.14455 -0.98632 -0.10982 3.02890 -3.06087 0.07785 1.12129 -0.99365 -3.07619 -2.23069 1.93756 -0.14498 -0.32989 1.74418 -2.42001 1.72220 -2.48691 -0.36791 -2.36778 -0.29371 1.82529 -3.10263 1.08243 -1.00625 1.15988 -0.93825 -3.02693 -1.05602 3.12904 1.04036 -2.91368 1.27719 -0.82520 1.26334 -0.82898 -2.93137 -0.80323 -2.89555 1.28525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000023 0.006329 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.744891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 12 13 13 13 5 8 7 10 8 6 8 9 6 7 14 15 16 17 18 19 20 21 11 22 23 12 13 24 25 26 1.4926 1.4334 1.4678 1.4818 1.2455 1.4711 1.3893 1.46 1.5539 1.5334 1.1006 1.1085 1.1039 1.1127 1.11 1.1058 1.108 1.1024 1.4644 1.1126 1.1131 1.2335 1.4703 1.1056 1.1052 1.1053 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 6 6 8 1 1 1 6 6 7 4 4 4 5 5 15 2 2 2 5 5 17 1 1 3 4 4 4 19 19 20 2 2 2 11 11 22 12 12 12 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 8 10 8 9 9 6 7 14 7 14 14 5 15 16 15 16 16 5 17 18 17 18 18 3 4 4 19 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 108.4849 111.3441 113.066 123.461 122.4999 104.8919 107.967 107.6887 113.4229 112.4845 110.0065 101.6832 111.2269 112.495 111.9832 110.7737 108.6119 105.7514 111.044 111.3245 110.4518 109.5989 108.6516 123.1078 108.0963 128.7957 111.0478 111.3381 108.0272 108.6198 109.0212 108.7335 109.844 109.1367 109.305 110.4093 110.3443 107.7603 110.955 111.2802 111.0223 107.8159 107.6891 107.9226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 10 11 10 11 12 11 12 13 12 15 19 15 -1 -1 -2 181.6968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6711 180.2196 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 8 8 8 5 5 10 10 10 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 5 5 5 8 8 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 6 7 14 3 4 5 17 18 11 22 23 5 15 16 5 15 16 1 3 1 3 19 20 21 19 20 21 4 15 16 4 15 16 4 15 16 2 17 18 2 17 18 2 17 18 24 25 26 24 25 26 24 25 16.5693 -104.6726 136.5808 173.1013 -7.0531 176.5022 -63.662 57.5393 178.6976 -60.1275 57.4963 16.0118 -103.3547 134.5432 -175.0435 65.5899 -56.5122 -6.3054 173.5286 -175.3711 4.4629 64.3714 -56.8013 -176.1247 -127.7034 111.1239 -8.1995 -18.9355 99.8929 -138.6913 98.6491 -142.5225 -21.1066 -135.7009 -16.8726 104.5433 -177.7179 62.0582 -57.6184 66.502 -53.7219 -173.3984 -60.4593 179.3168 59.6402 -166.9371 73.1676 -47.288 72.3854 -47.5099 -167.9654 -46.0245 -165.9198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608605 0.000000 2.264372 5.589467 0.000000 2.298181 4.137347 2.379956 0.000000 1.464065 2.331045 3.491227 2.384016 0.000000 2.395965 2.933561 3.559685 1.491469 1.546439 0.000000 2.391917 1.444406 4.359769 3.375122 1.533899 2.579279 0.000000 1.401601 4.473992 1.201013 1.421683 2.358643 2.383456 3.347799 0.000000 3.616792 5.405983 2.999643 1.478150 3.729333 2.541535 4.808688 2.492143 0.000000 4.797835 1.459821 6.736837 5.413235 3.687147 4.316164 2.420032 5.696763 6.698529 0.000000 5.905836 2.303135 7.856406 6.251388 4.615984 4.981865 3.626528 6.742966 7.381773 1.440194 0.000000 6.920793 3.333370 8.857908 7.093953 5.555056 5.750616 4.733588 7.709140 8.097080 2.647427 1.207302 0.000000 8.200953 4.672821 10.113229 8.223011 6.789231 6.840662 6.101545 8.940961 9.094114 4.079329 2.639157 1.431921 0.000000 2.056943 2.626161 4.149350 3.212106 1.108855 2.234676 2.203887 3.096382 4.378505 3.970198 4.727223 5.562120 6.711687 0.000000 3.105102 3.474064 4.193498 2.182067 2.215224 1.107453 3.413093 3.083210 2.705583 4.897441 5.321646 5.914854 6.845783 2.407896 0.000000 3.221875 2.617637 4.335007 2.135282 2.213803 1.113741 2.613905 3.201898 3.036718 3.823056 4.366624 5.087771 6.155111 2.969741 1.787414 0.000000 2.706179 2.095687 4.203327 3.246749 2.204287 2.801774 1.104459 3.301855 4.656852 2.729664 3.990314 5.116565 6.494201 3.132412 3.818670 2.597105 0.000000 2.641569 2.105783 4.690669 4.201757 2.189963 3.534529 1.104586 3.839468 5.666164 2.658116 3.969346 5.118239 6.511732 2.536042 4.301135 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9.280945 4.167863 2.703775 1.470273 0.000000 2.106524 2.636930 4.332009 3.220488 1.100578 2.221252 2.171972 3.197434 4.598719 4.007141 4.895906 5.847910 7.092439 0.000000 3.029993 3.645066 4.157237 2.138612 2.221032 1.108501 3.461250 3.025257 2.946126 5.093004 5.718045 6.485864 7.557231 2.408534 0.000000 3.287432 2.597469 4.396522 2.150658 2.202283 1.103912 2.619816 3.231947 2.904225 3.831045 4.481088 5.310699 6.464503 2.868121 1.796801 0.000000 2.718951 2.136720 4.057262 3.081618 2.186767 2.795008 1.112717 3.140248 4.208677 2.739319 4.069968 5.253460 6.686105 3.097909 3.850175 2.675503 0.000000 2.667949 2.138127 4.681324 4.099040 2.173805 3.529404 1.110013 3.777532 5.471088 2.693360 4.055497 5.251080 6.693213 2.505737 4.327182 3.707915 1.805626 0.000000 4.343149 5.170881 3.782185 2.124635 4.188666 2.931753 4.698611 3.270431 1.105795 6.155798 6.919484 7.740645 8.840222 5.088585 3.427158 2.828969 4.167799 5.671748 0.000000 4.253926 5.753470 3.658145 2.129901 4.232129 2.887213 5.252135 3.181137 1.107977 7.002890 7.733155 8.521002 9.577290 4.867859 2.823663 3.261266 5.048741 6.161916 1.797991 0.000000 3.946926 6.028727 2.520523 2.084000 4.397369 3.463540 5.176108 2.555520 1.102385 7.117604 8.094140 9.038239 10.239327 5.261799 3.870282 3.887371 4.697391 5.939887 1.797951 1.796503 0.000000 5.006604 2.124794 6.942048 5.881202 4.049967 4.991392 2.685283 5.957512 7.070958 1.112620 2.125743 3.250273 4.664846 4.182329 5.710189 4.645172 3.115344 2.462877 6.950490 7.722709 7.718576 0.000000 5.041969 2.127339 6.541969 5.254810 4.080477 4.548848 2.667022 5.588723 6.183960 1.113142 2.125328 3.251232 4.665741 4.595968 5.420560 3.920720 2.493137 3.009101 5.823000 6.920105 6.835518 1.797938 0.000000 9.330479 5.623638 11.110666 9.290906 7.971559 8.121124 6.982283 9.977074 10.020840 4.673238 3.269118 2.132295 1.105580 7.967946 8.484190 7.268476 7.244564 7.296307 9.512696 10.387156 10.941067 5.086060 5.002836 0.000000 8.908337 5.304134 10.883617 9.027278 7.487175 7.701451 6.733232 9.686775 9.863960 4.685234 3.270955 2.136026 1.105186 7.250191 7.873513 6.986487 7.249130 7.013761 9.518187 10.099387 10.839142 5.019073 5.361381 1.786457 0.000000 8.791482 5.196355 10.508347 8.466189 7.344724 7.224669 6.639574 9.324034 9.075951 4.683208 3.265231 2.132943 1.105333 7.306163 7.417356 6.338579 6.955131 7.168049 8.576673 9.285499 10.076626 5.360381 5.101587 1.785134 1.787470 0.000000 2.0374704 0.2636435 0.2454456 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4825 LenP2D= 16118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.94D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.039132851120 -629.993539221761 0.045593629358 -630.206782905509 -0.213243683748 -630.232213311082 -0.025430405572 -630.288056860710 -0.055843549629 -630.290914615722 -0.002857755012 -630.291122333726 -0.000207718004 -630.291163140247 -0.000040806520 -630.291167834250 -0.000004694003 -630.291238384427 -0.000070550177 -630.291238084001 0.000000300426 -630.291238546369 -0.000000462369 -630.291238573132 -0.000000026763 -630.291238586209 -0.000000013077 -630.291238587542 -0.000000001333 -630.291238587565 -0.000000000023 -630.291238587573 -0.000000000008 -630.291238588 17 6.278342786212e+02 -3.000238627899e+03 9.784190596336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70073668e+00 4.02895199e-01 -1.37794412e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000636871 -0.009322784 0.007534843 0.001289983 -0.003514351 -0.008885303 0.063249326 0.006777780 0.025760927 0.004288026 -0.021685791 -0.007261526 -0.002981168 -0.002339027 0.008806581 -0.004429411 0.015408518 -0.004290420 -0.000764640 -0.006282030 -0.008298594 -0.046713108 0.008629090 -0.026810098 0.001066184 0.015069154 0.008337661 0.007401384 -0.001151594 0.002439339 0.014810308 0.003307466 0.028697621 -0.017980838 0.000515252 -0.016835512 -0.016328279 -0.001020152 -0.019280122 -0.005966280 0.006962104 -0.001129579 0.004422917 -0.000953998 0.000726204 0.000945573 -0.007052978 0.001039768 0.005927655 0.002804775 0.002700461 0.002809581 -0.002168430 0.003621165 0.000599772 -0.000343248 -0.000895547 -0.001434022 -0.005437041 -0.001691474 -0.003396184 -0.001814581 0.000097562 -0.002648949 0.002289287 0.003103653 -0.003124446 0.000942223 0.003603578 -0.000888903 0.000569985 0.000261835 -0.000650531 -0.000650591 -0.000503769 -0.000140821 0.000460961 -0.000849254 0.063249326 0.012369092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.307375486126 -630.307482276220 -0.000106790094 -630.307482270129 0.000000006091 -630.307511653096 -0.000029382967 -630.307511154073 0.000000499023 -630.307511831162 -0.000000677089 -630.307511817878 0.000000013284 -630.307511836812 -0.000000018934 -630.307511836963 -0.000000000151 -630.307511837000 -0.000000000037 -630.307511837018 -0.000000000018 -630.307511837 11 6.272899915987e+02 -2.983601080408e+03 9.703947547268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797060 -18.779448 -18.741529 -14.041097 -10.037146 -9.977371 -9.975806 -9.957585 -9.952439 -9.936124 -9.923703 -9.918960 -9.909270 -1.007277 -0.947922 -0.931407 -0.865444 -0.733645 -0.713964 -0.683810 -0.663710 -0.630056 -0.606187 -0.562957 -0.519379 -0.473255 -0.469557 -0.448714 -0.447725 -0.436394 -0.425606 -0.410671 -0.400493 -0.389174 -0.389075 -0.386980 -0.371579 -0.367829 -0.351782 -0.347688 -0.344170 -0.304589 -0.290799 -0.245754 -0.237052 -0.235130 -0.226690 -0.219233 -0.209625 -0.021136 -0.001768 0.015895 0.030327 0.067469 0.075456 0.080748 0.089026 0.099841 0.101437 0.111902 0.119811 0.131405 0.133539 0.137324 0.141911 0.162491 0.166058 0.167109 0.170119 0.181578 0.185080 0.190533 0.197836 0.211264 0.215669 0.220185 0.231445 0.238623 0.240056 0.241482 0.260131 0.271527 0.272684 0.284378 0.301230 0.308243 0.319274 0.326079 0.336746 0.341359 0.360467 0.365677 0.389447 0.393952 0.396699 0.413273 0.418465 0.454138 0.458238 0.472005 0.506834 0.517062 0.563726 0.567402 0.620372 0.649727 0.690813 0.717478 0.744684 0.782246 0.793491 0.813262 0.821435 0.851148 0.856493 0.867985 0.883280 0.896933 0.903157 0.912625 0.924950 0.951159 0.995504 1.006741 1.017374 1.035267 1.036332 1.050625 1.072007 1.092525 1.115538 1.126291 1.144980 1.162002 1.183560 1.192891 1.226866 1.267280 1.339226 1.437585 1.632435 1.711751 1.745592 22.342787 22.367664 22.467440 22.529723 22.552060 22.575749 22.606782 22.630947 22.814396 31.459818 41.506180 41.516185 41.549025 29.116327 29.118012 29.117636 22.046571 15.958799 15.959655 15.958223 15.957941 15.957656 15.958028 15.957069 15.953010 15.953879 2.308448 2.466466 2.699156 2.119158 1.657214 1.672908 1.573438 1.628309 1.706314 1.708189 1.601620 1.774258 1.255385 1.386513 1.316690 1.388521 1.382672 1.525899 1.373314 1.253722 1.061319 1.051441 1.153045 1.576507 1.451178 1.965576 1.408919 1.546072 2.134048 2.152085 2.148323 1.479769 1.533728 2.372518 1.839855 1.959610 1.780974 2.382749 1.382588 2.025637 1.250755 1.453535 1.435545 1.284893 1.415242 1.509440 1.744668 1.738519 1.740632 1.148965 1.686330 1.339897 1.296059 1.166229 1.221070 1.275673 1.394555 1.548068 1.387729 1.382227 1.297326 1.639268 1.715907 1.513904 1.650618 1.380560 1.265585 2.040061 1.456402 1.250353 1.950364 1.793493 2.117088 1.463723 1.549111 1.685157 1.681495 1.452345 2.258553 1.970667 1.452440 1.609308 2.272046 2.205724 1.712713 1.870262 2.107575 2.187699 3.202588 2.628656 1.703506 2.125626 2.080178 2.254130 2.528564 2.565367 2.654643 2.601448 2.698163 2.699704 2.838835 2.857729 3.094091 2.801478 2.904389 3.371906 2.930967 3.015015 3.035723 2.809674 2.854707 2.648436 2.534059 2.527845 2.594205 2.618058 2.828431 2.975858 2.712552 2.979575 3.012443 3.370334 2.698585 2.782519 2.919297 3.047643 3.636274 5.049924 5.262595 5.124406 57.385227 57.392890 57.410785 57.394854 57.391367 57.399752 57.377412 57.372453 57.443121 80.075072 105.848892 105.846752 105.843128 6.272899915987D+02 PT1285.900S 2018-04-17T07:17:01.000+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 24 25 26 O O O N C C C C C C C C C H H H H H H H H H H H H H 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13247 0.85922 0.95625 0.91104 1.00883 1.19951 1.18657 0.21466 0.38990 0.39939 1.13244 0.85931 0.94796 0.92130 0.96106 1.29276 1.14230 0.18625 0.44079 0.38943 1.13253 0.85918 0.97695 0.84231 1.05845 1.14355 1.18046 0.27631 0.40418 0.37219 1.15912 0.83124 0.81923 0.65605 1.01448 1.09939 0.98592 0.17599 0.28373 0.13906 1.17446 0.81396 0.74870 0.57256 0.78083 0.96049 0.80099 0.00262 0.18546 0.03499 1.17431 0.81425 0.73550 0.63572 0.82778 0.90571 0.90872 0.09700 0.17561 0.12189 1.17442 0.81413 0.74862 0.60657 0.77956 0.94807 0.86125 0.02755 0.18857 0.13018 1.17453 0.81436 0.79715 0.13970 0.83630 0.78852 0.84506 0.07663 0.16175 0.12644 1.17424 0.81446 0.73430 0.69572 0.90443 0.88081 0.90970 0.16937 0.15863 0.16587 1.17437 0.81424 0.74554 0.62768 0.77892 0.92814 0.90255 0.04769 0.15376 0.13737 1.17444 0.81394 0.74231 0.32185 0.88990 0.81028 0.86478 0.08538 0.19057 0.11121 1.17455 0.81391 0.75088 0.33236 0.87635 0.80451 0.84410 0.06629 0.20621 0.11296 1.17417 0.81442 0.72797 0.70287 0.89170 0.94617 0.90761 0.17174 0.21942 0.18576 0.51555 0.23000 0.51408 0.24801 0.50987 0.23033 0.51196 0.28424 0.51285 0.26370 0.51121 0.25802 0.51040 0.26267 0.50463 0.22694 0.50917 0.26828 0.50934 0.27429 0.50380 0.24596 0.50442 0.24337 0.50406 0.24384 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.257832 -0.273603 -0.246094 -0.164212 -0.075064 -0.396491 -0.278914 0.239564 -0.607522 -0.310251 -0.004654 0.017877 -0.741834 0.254449 0.237906 0.259797 0.203795 0.223455 0.230777 0.226932 0.268432 0.222551 0.216372 0.250249 0.252212 0.252104 0.00000 -1.84409108e+00 5.70115373e-01 -1.46289282e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6872 1.4491 -3.7183 6.1559 -83.6777 -74.8380 -78.8974 1.2845 -16.0159 0.6615 -4.5400 4.2997 0.2403 1.2845 -16.0159 0.6615 -229.8328 -40.5486 -94.5216 -12.2918 4.5280 -138.6080 -66.6591 -9.2139 -28.0314 1.1162 -4709.9232 -295.4221 -725.8003 28.3470 -481.9405 54.6667 67.1714 -424.1071 64.6488 -832.2262 -985.3558 -170.5405 -4.9335 -130.7502 12.5538 0 -630.3075118 7.414E-9 4.248E-5 -3.3753452,3.1967021,0.1786431,0.9549648,-11.9074065,0.4918238 C01 [X(C9H13N1O3)] -1.8440911 0.5701154 -1.4628928 @ 0.000087723 0.000107431 -0.000031810 -0.000050098 0.000007885 0.000000068 0.000050882 0.000002831 0.000049133 -0.000033685 -0.000073813 0.000027664 -0.000069496 -0.000006973 0.000141678 0.000112960 0.000059746 -0.000029046 0.000084704 -0.000037559 0.000013653 -0.000188472 -0.000083234 -0.000035366 -0.000007256 0.000015688 -0.000045537 -0.000015904 -0.000003189 -0.000032355 -0.000019468 0.000001849 -0.000002820 0.000042981 0.000037106 0.000002308 -0.000020334 -0.000022862 -0.000003411 0.000015364 0.000007657 -0.000010032 -0.000014776 -0.000000683 -0.000009164 0.000001966 0.000014998 -0.000028482 0.000003183 -0.000010150 -0.000019013 0.000006526 -0.000004436 0.000000708 0.000000952 -0.000005622 -0.000003660 0.000006643 -0.000001270 0.000008474 -0.000005502 -0.000003819 -0.000004976 0.000004658 -0.000001181 0.000004306 0.000000053 0.000004965 -0.000001316 0.000004192 -0.000003316 -0.000002001 -0.000001914 0.000001800 0.000003795 0.000004118 -0.000003848 0.000007202 170.10119999999995 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000294723 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7151.inp" -scrdir="/scratch/" chk=000294723-Freq.chk nprocshared=4 mem=3GB #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 000294723 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000214 0.000051 0.083121 0.033779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.675013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.6088099202 156 364 156 49 49 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 26 26 26 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707176 0.000000 2.357228 5.628227 0.000000 2.285146 4.088731 2.376925 0.000000 1.492613 2.393303 3.566165 2.346161 0.000000 2.415504 2.987121 3.595255 1.471076 1.553904 0.000000 2.447725 1.467814 4.350787 3.274614 1.533428 2.580778 0.000000 1.433428 4.475534 1.245544 1.389264 2.374725 2.386533 3.292005 0.000000 3.684604 5.238083 2.966810 1.460011 3.768857 2.581500 4.583362 2.498267 0.000000 4.878080 1.481839 6.693007 5.319995 3.744652 4.369385 2.435904 5.638186 6.385589 0.000000 6.097849 2.411143 7.939364 6.304690 4.800860 5.183097 3.721277 6.819226 7.247715 1.464408 0.000000 7.211303 3.505543 9.054372 7.280359 5.847042 6.084177 4.893222 7.904222 8.129788 2.697630 1.233519 0.000000 8.578093 4.894368 10.414797 8.526114 7.168259 7.281119 6.318615 9.242342 9.280945 4.167863 2.703775 1.470273 0.000000 2.106524 2.636931 4.332009 3.220488 1.100578 2.221252 2.171972 3.197434 4.598719 4.007141 4.895907 5.847911 7.092439 0.000000 3.029993 3.645067 4.157238 2.138613 2.221032 1.108502 3.461251 3.025257 2.946126 5.093004 5.718046 6.485864 7.557231 2.408534 0.000000 3.287432 2.597469 4.396522 2.150658 2.202282 1.103912 2.619817 3.231947 2.904225 3.831045 4.481089 5.310699 6.464503 2.868121 1.796802 0.000000 2.718950 2.136720 4.057262 3.081617 2.186766 2.795008 1.112717 3.140248 4.208677 2.739319 4.069968 5.253460 6.686106 3.097909 3.850176 2.675503 0.000000 2.667949 2.138127 4.681324 4.099039 2.173805 3.529404 1.110012 3.777533 5.471088 2.693360 4.055497 5.251080 6.693213 2.505737 4.327182 3.707915 1.805625 0.000000 4.343150 5.170881 3.782185 2.124635 4.188665 2.931753 4.698612 3.270431 1.105795 6.155799 6.919484 7.740645 8.840222 5.088585 3.427158 2.828969 4.167800 5.671747 0.000000 4.253926 5.753471 3.658145 2.129902 4.232129 2.887214 5.252136 3.181137 1.107977 7.002891 7.733156 8.521002 9.577290 4.867860 2.823663 3.261266 5.048742 6.161917 1.797991 0.000000 3.946926 6.028728 2.520522 2.084001 4.397369 3.463541 5.176109 2.555520 1.102385 7.117604 8.094141 9.038239 10.239328 5.261799 3.870283 3.887371 4.697392 5.939887 1.797952 1.796503 0.000000 5.006604 2.124793 6.942049 5.881202 4.049967 4.991392 2.685283 5.957512 7.070959 1.112619 2.125743 3.250272 4.664846 4.182329 5.710190 4.645172 3.115344 2.462878 6.950490 7.722709 7.718576 0.000000 5.041969 2.127339 6.541969 5.254810 4.080477 4.548847 2.667022 5.588723 6.183960 1.113143 2.125328 3.251232 4.665741 4.595969 5.420561 3.920720 2.493137 3.009101 5.823000 6.920105 6.835518 1.797939 0.000000 9.330479 5.623638 11.110666 9.290906 7.971558 8.121123 6.982283 9.977074 10.020840 4.673238 3.269118 2.132295 1.105580 7.967947 8.484190 7.268476 7.244564 7.296307 9.512695 10.387157 10.941067 5.086060 5.002836 0.000000 8.908336 5.304133 10.883618 9.027278 7.487175 7.701451 6.733232 9.686775 9.863960 4.685234 3.270955 2.136026 1.105186 7.250192 7.873513 6.986487 7.249130 7.013761 9.518187 10.099388 10.839143 5.019072 5.361381 1.786457 0.000000 8.791482 5.196356 10.508347 8.466189 7.344725 7.224669 6.639575 9.324035 9.075951 4.683208 3.265232 2.132943 1.105334 7.306164 7.417357 6.338579 6.955132 7.168050 8.576674 9.285500 10.076627 5.360381 5.101588 1.785134 1.787469 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,12,11,10,6,7,5,8,4,3,2,1/CRV:3.2,4.2,9.3,11.1/rA:26OOO1NCCCC3CCC2C2CHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s1s3s4;s4;s2;s10;s11;s12;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0374704 0.2636435 0.2454456 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= 5460 NPrTT= 27807 LenC2= 4825 LenP2D= 16118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.94D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.064966430209 -629.965926595017 0.099039835192 -630.219162440621 -0.253235845604 -630.241825875597 -0.022663434976 -630.300377549294 -0.058551673697 -630.307086476594 -0.006708927300 -630.307403457878 -0.000316981284 -630.307454277389 -0.000050819511 -630.307465263844 -0.000010986455 -630.307477715874 -0.000012452030 -630.307477072156 0.000000643718 -630.307477980916 -0.000000908760 -630.307477978160 0.000000002756 -630.307477994808 -0.000000016648 -630.307477996343 -0.000000001535 -630.307477996405 -0.000000000063 -630.307477996431 -0.000000000025 -630.307477996437 -0.000000000006 -630.307477996 18 6.272901177067e+02 -2.983601173499e+03 9.703947678753e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931003. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 1.93D+02 7.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.12D+02 1.97D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 4.33D-01 6.34D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.60D-04 1.31D-03. 45 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 2.11D-08 2.47D-05. 6 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 3.49D-12 2.27D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 5.03D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.902 15.070 100.310 12.411 3.400 79.829 247.157 47.371 169.190 33.990 9.826 130.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.400S 2018-04-17T07:20:38.000+02:00 -18.79706 -18.77946 -18.74152 -14.04109 -10.03714 -9.97737 -9.97580 -9.95759 -9.95243 -9.93612 -9.92371 -9.91896 -9.90927 -1.00727 -0.94793 -0.93140 -0.86544 -0.73364 -0.71396 -0.68381 -0.66371 -0.63006 -0.60619 -0.56296 -0.51938 -0.47325 -0.46955 -0.44871 -0.44772 -0.43640 -0.42561 -0.41067 -0.40049 -0.38918 -0.38908 -0.38698 -0.37158 -0.36783 -0.35178 -0.34769 -0.34417 -0.30459 -0.29080 -0.24575 -0.23705 -0.23513 -0.22668 -0.21924 -0.20962 -0.02114 -0.00176 0.01589 0.03033 0.06747 0.07545 0.08074 0.08903 0.09984 0.10144 0.11191 0.11981 0.13140 0.13354 0.13732 0.14192 0.16249 0.16607 0.16709 0.17012 0.18159 0.18508 0.19053 0.19783 0.21126 0.21567 0.22019 0.23145 0.23862 0.24005 0.24148 0.26014 0.27152 0.27266 0.28439 0.30125 0.30823 0.31928 0.32608 0.33675 0.34136 0.36045 0.36567 0.38944 0.39396 0.39672 0.41328 0.41850 0.45414 0.45821 0.47198 0.50677 0.51706 0.56373 0.56739 0.62039 0.64975 0.69083 0.71747 0.74469 0.78225 0.79351 0.81327 0.82145 0.85115 0.85647 0.86798 0.88328 0.89692 0.90316 0.91264 0.92496 0.95116 0.99552 1.00676 1.01738 1.03526 1.03633 1.05064 1.07201 1.09253 1.11554 1.12629 1.14498 1.16200 1.18356 1.19290 1.22686 1.26728 1.33922 1.43759 1.63244 1.71176 1.74559 22.34279 22.36766 22.46744 22.52973 22.55206 22.57575 22.60678 22.63095 22.81440 31.45983 41.50618 41.51618 41.54903 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.257819 -0.273553 -0.246125 -0.164035 -0.075103 -0.396552 -0.279019 0.239527 -0.607456 -0.310180 -0.004700 0.017899 -0.741840 0.254470 0.237910 0.259790 0.203797 0.223466 0.230741 0.226910 0.268414 0.222539 0.216349 0.250250 0.252214 0.252106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.257819 -0.273553 -0.246125 -0.164035 0.179367 0.101149 0.148244 0.239527 0.118609 0.128708 -0.004700 0.017899 0.012730 0.00000 2.07266448e+00 1.25307015e+00 -1.91281593e-02 1.59901621e+02 1.50698559e+01 1.00309565e+02 1.24107416e+01 3.39967707e+00 7.98294594e+01 -12.6499 -1.7471 -0.0005 0.0003 0.0004 4.0976 21.0538 26.3433 42.4794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8441 26.1766 42.4329 50.3266 80.8348 107.1134 129.8923 145.0515 181.2063 192.6275 198.7760 261.6222 279.3885 300.3249 357.7859 364.4883 430.4332 476.8078 524.6025 619.2397 679.8241 708.3324 763.4072 772.8520 861.1776 909.7834 927.3112 969.0799 979.5521 992.0169 1022.9325 1031.3303 1034.2197 1054.9196 1097.6428 1102.9678 1139.4935 1172.5004 1183.5777 1196.0479 1210.3609 1256.3393 1267.2907 1277.6401 1325.1012 1352.4387 1383.1578 1398.7566 1402.3796 1430.9111 1460.0913 1463.3226 1464.8328 1475.9330 1481.0672 1486.4360 1505.7898 1720.2373 2295.7047 2919.0942 2938.7261 2960.4881 2964.4915 2973.5230 2978.8705 3001.6109 3042.6500 3054.8364 3068.0149 3069.3183 3090.7955 3102.5133 4.2496 1.0209 3.8159 3.7791 4.0995 4.8374 2.6681 1.3173 2.7432 3.2800 2.8604 5.3247 3.2541 3.5037 4.2818 5.1293 2.9044 5.3933 4.5327 6.4008 11.5667 7.1471 6.1566 3.8752 2.9554 6.4405 1.7620 4.3418 2.2250 1.8617 7.9518 1.4339 1.3925 2.1860 1.6552 1.3647 1.5031 1.1928 3.4794 1.0712 1.4498 1.9443 1.7311 2.2762 1.3157 1.4384 2.2930 1.5097 1.2216 1.1737 1.0409 1.0462 1.0845 1.0445 1.0744 1.0733 1.1065 10.6659 11.6770 1.0546 1.0573 1.1044 1.0380 1.0639 1.0351 1.1043 1.1003 1.0989 1.0982 1.0988 1.0895 1.0984 0.0011 0.0004 0.0040 0.0056 0.0158 0.0327 0.0265 0.0163 0.0531 0.0717 0.0666 0.2147 0.1497 0.1862 0.3229 0.4015 0.3170 0.7224 0.7350 1.4461 3.1496 2.1128 2.1140 1.3637 1.2914 3.1408 0.8927 2.4024 1.2579 1.0795 4.9024 0.8986 0.8776 1.4333 1.1749 0.9781 1.1499 0.9662 2.8718 0.9028 1.2514 1.8081 1.6380 2.1892 1.3611 1.5501 2.5846 1.7403 1.4155 1.4159 1.3074 1.3199 1.3711 1.3405 1.3886 1.3973 1.4781 18.5962 36.2587 5.2944 5.3796 5.7029 5.3744 5.5421 5.4115 5.8618 6.0015 6.0420 6.0902 6.0990 6.1321 6.2291 1.2167 0.0480 0.5735 1.1866 4.3870 13.6471 11.7992 0.1466 0.5432 11.5566 8.6819 0.7499 7.9034 2.2141 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