Gaussian 09 GINC-KIMIK2019 CBGUSER 000282443 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26987.inp" -scrdir="/scratch/" chk=000282443.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282443 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 3 23 11 27 4 5 9 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 11 24 25 26 1.4516 0.9718 1.436 0.9784 1.5443 1.5444 1.5104 1.5317 1.1072 1.1059 1.5317 1.1061 1.1069 1.5346 1.1074 1.1067 1.5346 1.1068 1.1074 1.1069 1.106 1.3335 1.0895 1.498 1.0969 1.1104 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 1 1 1 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 10 9 9 11 2 2 2 10 10 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 27 4 5 9 5 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 22 11 24 24 10 25 26 25 26 26 111.3487 110.4271 107.9755 107.4805 105.1627 112.1938 111.6218 111.9863 111.8422 109.3204 109.4319 110.4499 109.9431 105.662 112.1045 109.2636 109.3038 109.9039 110.5072 105.5409 111.4536 109.8401 109.6469 109.9176 109.9566 105.8737 111.5371 109.6116 109.9261 109.9273 109.8458 105.8342 111.2359 109.8179 109.926 109.8193 109.9198 105.9872 123.3689 113.7667 122.8625 123.3378 121.5395 115.1203 111.4419 102.4303 108.4828 111.7237 112.8903 109.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 23 23 23 27 27 27 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 22 22 9 9 9 24 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 4 5 9 10 25 26 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 10 22 10 22 10 22 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 24 11 24 2 25 26 2 25 26 58.0654 -63.1683 177.3589 55.6863 175.2747 -69.1963 -170.1225 67.2346 -48.045 -51.8654 -174.5083 70.2121 74.765 -47.8778 -163.1574 170.0945 48.0088 -67.024 51.5448 -70.5409 174.4263 -74.8888 163.0255 47.9927 -12.2657 168.2243 104.565 -74.945 -128.6915 51.7985 54.3145 -67.753 176.2984 176.3116 54.2442 -61.7044 -67.4695 170.463 54.5144 -53.5751 -175.5533 68.517 68.1447 -53.8335 -169.7633 -175.7736 62.2482 -53.6816 -56.3942 65.3882 -178.3775 65.6285 -172.5891 -56.3548 -178.1989 -56.4165 59.8178 55.9711 -65.8104 177.958 177.767 55.9854 -60.2462 -66.1672 172.0513 55.8197 -179.3498 0.0582 0.1163 179.5244 -168.1067 77.9762 -45.7269 12.4506 -101.4666 134.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4613 LenP2D= 16083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00258 0.00494 0.00514 0.00633 0.00950 0.01020 0.01609 0.01699 0.01813 0.02073 0.02982 0.03689 0.03807 0.04117 0.04671 0.04760 0.04815 0.05246 0.05434 0.05816 0.06109 0.06306 0.07215 0.07329 0.07634 0.08106 0.08118 0.08177 0.08342 0.08376 0.08540 0.09223 0.12030 0.12072 0.12196 0.14001 0.14054 0.15153 0.15925 0.16024 0.16535 0.17055 0.17508 0.21320 0.21838 0.22239 0.22439 0.27133 0.27271 0.27970 0.28721 0.29094 0.29943 0.32177 0.32607 0.32862 0.32881 0.32911 0.32930 0.32941 0.32945 0.32980 0.32985 0.33026 0.33051 0.33141 0.33435 0.34148 0.35084 0.39588 0.42768 0.51382 0.52313 0.58955 RFO step: Lambda=-1.38792665D-07. 1 2 3 0.00142468 0.00000145 0.00000000 0.00000110 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.79893 1.87250 2.79942 1.87329 2.94682 2.94641 2.86963 2.92486 2.08877 2.10208 2.92641 2.10130 2.08931 2.92459 2.09385 2.09180 2.92408 2.09193 2.09437 2.09779 2.09177 2.56516 2.07827 2.85236 2.07154 2.08678 2.10056 1.88632 1.88451 1.90668 1.90882 1.85072 1.91130 1.94121 1.94384 1.97459 1.89854 1.88091 1.94072 1.89302 1.87240 1.97513 1.87865 1.90140 1.89439 1.94052 1.86980 1.94203 1.91722 1.91032 1.91281 1.92245 1.85712 1.94501 1.90847 1.91848 1.92246 1.91179 1.85553 1.94527 1.90248 1.92387 1.90313 1.92273 1.86436 2.18519 2.01614 2.08175 2.15067 2.08604 2.04632 1.95524 1.80383 1.93213 1.94468 1.93041 1.89322 1.02314 -1.06856 3.11675 0.84788 2.94339 -1.31578 -3.02169 1.09565 -0.92899 -0.93152 -3.09736 1.16119 1.22449 -0.94135 -2.96599 3.01539 0.92215 -1.09971 0.92653 -1.16671 3.09462 -1.22793 2.96202 0.94016 -0.09144 3.06628 1.97948 -1.14598 -2.16637 0.99135 0.96110 -1.16025 3.08991 3.10369 0.98235 -1.05068 -1.12466 3.03718 1.00415 -0.95278 -3.08230 1.17013 1.13143 -0.99810 -3.02885 -3.09937 1.05429 -0.97647 -0.95336 1.14810 -3.09408 1.17055 -3.01118 -0.97016 -3.07513 -0.97367 1.06735 0.94982 -1.15126 3.09119 3.07125 0.97017 -1.07057 -1.17696 3.00515 0.96441 -3.13872 0.02269 -0.01382 -3.13559 -2.15226 2.11968 0.01236 0.96993 -1.04131 3.13455 0.00015 -0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00011 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 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-0.00041 -0.00091 -0.00100 -0.00084 2.79924 1.87248 2.79947 1.87325 2.94683 2.94636 2.86934 2.92489 2.08876 2.10210 2.92650 2.10123 2.08930 2.92470 2.09383 2.09179 2.92412 2.09195 2.09432 2.09776 2.09178 2.56518 2.07825 2.85221 2.07157 2.08681 2.10054 1.88618 1.88471 1.90661 1.90896 1.85037 1.91117 1.94133 1.94413 1.97453 1.89859 1.88073 1.94078 1.89296 1.87259 1.97513 1.87859 1.90163 1.89429 1.94037 1.86990 1.94185 1.91727 1.91033 1.91287 1.92243 1.85722 1.94509 1.90848 1.91845 1.92243 1.91176 1.85554 1.94531 1.90245 1.92386 1.90318 1.92264 1.86439 2.18500 2.01641 2.08167 2.15071 2.08600 2.04631 1.95537 1.80389 1.93212 1.94460 1.93042 1.89314 1.02182 -1.06977 3.11532 0.84764 2.94315 -1.31610 -3.02228 1.09500 -0.92980 -0.93205 -3.09796 1.16043 1.22431 -0.94160 -2.96639 3.01545 0.92240 -1.09966 0.92666 -1.16639 3.09474 -1.22805 2.96209 0.94003 -0.09338 3.06404 1.97731 -1.14845 -2.16843 0.98900 0.96155 -1.15978 3.09023 3.10421 0.98288 -1.05030 -1.12391 3.03795 1.00477 -0.95258 -3.08213 1.17031 1.13147 -0.99808 -3.02883 -3.09937 1.05427 -0.97648 -0.95341 1.14812 -3.09403 1.17048 -3.01118 -0.97014 -3.07504 -0.97352 1.06752 0.94959 -1.15151 3.09092 3.07106 0.96996 -1.07080 -1.17718 3.00491 0.96415 -3.13913 0.02272 -0.01391 -3.13525 -2.15274 2.11911 0.01194 0.96903 -1.04231 3.13371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000021 0.007827 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.476551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 3 23 11 27 4 5 9 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 11 24 25 26 1.4811 0.9909 1.4814 0.9913 1.5594 1.5592 1.5185 1.5478 1.1053 1.1124 1.5486 1.112 1.1056 1.5476 1.108 1.1069 1.5474 1.107 1.1083 1.1101 1.1069 1.3574 1.0998 1.5094 1.0962 1.1043 1.1116 -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 = -0.0001|-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 = -0.0001|-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 3 11 1 1 1 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 3 3 10 9 9 11 2 2 2 10 10 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 23 27 4 5 9 5 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 22 11 24 24 10 25 26 25 26 26 108.0783 107.9746 109.2445 109.3675 106.0384 109.5096 111.2232 111.374 113.1354 108.7785 107.7679 111.1953 108.462 107.2804 113.1666 107.6389 108.942 108.5407 111.1834 107.1317 111.2701 109.8485 109.4534 109.596 110.1482 106.4053 111.441 109.3475 109.9207 110.1486 109.5377 106.3139 111.4556 109.0038 110.2297 109.0413 110.1643 106.8197 125.2022 115.5162 119.2753 123.2244 119.5211 117.2453 112.0272 103.3521 110.7032 111.4221 110.6046 108.4738 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 23 23 23 27 27 27 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 4 4 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 22 22 9 9 9 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 4 5 9 10 25 26 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 10 22 10 22 10 22 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 11 24 11 24 2 25 26 2 25 58.6218 -61.224 178.5765 48.5798 168.6439 -75.3887 -173.1302 62.7762 -53.227 -53.3719 -177.4656 66.5313 70.1583 -53.9354 -169.9385 172.7688 52.8355 -63.0086 53.0861 -66.8473 177.3086 -70.3553 169.7114 53.8673 -5.2392 175.6852 113.4161 -65.6596 -124.124 56.8003 55.0668 -66.4774 177.0387 177.8285 56.2844 -60.1995 -64.4384 174.0174 57.5335 -54.5901 -176.6031 67.0433 64.8263 -57.1867 -173.5403 -177.5808 60.4063 -55.9474 -54.6237 65.781 -177.2776 67.0675 -172.5277 -55.5863 -176.1917 -55.787 61.1545 54.4206 -65.9621 177.1119 175.9694 55.5867 -61.3392 -67.4349 172.1824 55.2565 -179.8353 1.3001 -0.7916 -179.6563 -123.3157 121.4489 0.708 55.5731 -59.6624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766820 0.000000 1.451570 4.914603 0.000000 2.423936 5.820568 1.544287 0.000000 2.416385 5.934281 1.544374 2.563533 0.000000 3.789450 6.648768 2.547730 1.531679 2.971852 0.000000 3.786708 6.755640 2.551779 2.974344 1.531725 2.532931 0.000000 4.230351 7.447551 2.970116 2.533817 2.535140 1.534552 1.534586 0.000000 2.352700 3.679115 1.510378 2.526853 2.532371 3.174313 3.186684 3.782667 0.000000 2.652657 2.424589 2.504995 3.466639 3.639881 4.340322 4.485859 5.089179 1.333483 0.000000 4.141139 1.435960 3.903773 4.758861 4.896501 5.389370 5.518782 6.166260 2.493543 1.497992 0.000000 2.728450 5.416169 2.177629 1.107186 3.511517 2.181037 3.968362 3.496072 2.679930 3.274406 4.447751 0.000000 2.576658 6.625857 2.178143 1.105939 2.889758 2.173638 3.428343 2.843316 3.457914 4.299304 5.683169 1.763544 0.000000 2.563869 6.730331 2.176190 2.890222 1.106134 3.432433 2.173324 2.850094 3.460316 4.448492 5.805582 3.892367 2.780829 0.000000 2.717409 5.620202 2.177286 3.511052 1.106911 3.963613 2.181599 3.496974 2.687734 3.577304 4.692527 4.331351 3.892796 1.762067 0.000000 4.200156 6.171582 2.858316 2.173437 3.397143 1.107430 2.826710 2.176952 2.919823 4.037917 4.827487 2.482452 3.085783 4.115600 4.203813 0.000000 4.580176 7.461860 3.502144 2.170419 3.976933 1.106707 3.492018 2.176911 4.158372 5.221596 6.234889 2.526737 2.472263 4.264639 5.014271 1.766820 0.000000 4.572055 7.624404 3.504422 3.975584 2.170069 3.491733 1.106791 2.176628 4.174261 5.427294 6.426407 5.015649 4.253750 2.467045 2.530585 3.833988 4.330288 0.000000 4.206135 6.302025 2.870812 3.409209 2.174537 2.830150 1.107373 2.176019 2.943850 4.212082 4.988344 4.220469 4.120415 3.085628 2.481120 2.674261 3.834408 1.766380 0.000000 4.382012 8.160645 3.381060 2.825095 2.830225 2.175270 2.175319 1.106891 4.496993 5.748651 6.960474 3.841265 2.687291 2.699188 3.847344 3.090237 2.490179 2.487098 3.089136 0.000000 5.300236 8.161495 3.979718 3.490879 3.491688 2.176018 2.175969 1.106038 4.572287 5.889315 6.810511 4.333471 3.842423 3.849120 4.333710 2.490795 2.513222 2.515543 2.486218 1.767176 0.000000 3.334238 4.138515 2.189661 2.941841 2.769098 3.039361 2.884641 3.512215 1.089500 2.131166 2.768438 3.190636 3.969366 3.831913 2.916360 2.494273 4.049539 3.852957 2.301482 4.420856 4.082487 0.000000 0.971798 5.692773 2.019532 2.603385 2.633437 3.981127 4.000096 4.289709 3.228362 3.618202 5.108337 3.030091 2.328028 2.359251 3.074300 4.609674 4.643421 4.665752 4.634420 4.190451 5.394165 4.132043 0.000000 2.300238 2.524557 2.757410 3.679190 3.976886 4.843228 5.076346 5.624076 2.124060 1.096909 2.200522 3.395807 4.291802 4.566197 3.921808 4.737162 5.647739 5.985723 4.997727 6.117853 6.532734 3.108825 3.197901 0.000000 4.735964 1.995358 4.363444 4.892315 5.489367 5.384054 5.934497 6.352929 2.967446 2.169875 1.110418 4.397231 5.870375 6.415144 5.458818 4.694657 6.093672 6.914078 5.357330 7.196374 6.906374 3.076710 5.670909 2.845485 0.000000 4.678815 2.072082 4.256526 5.244967 4.946163 5.663917 5.401632 6.227690 2.788671 2.181178 1.106430 5.115673 6.212286 5.938001 4.584198 5.019829 6.587781 6.201579 4.713358 7.096851 6.768624 2.724595 5.645083 3.030523 1.808410 0.000000 4.592329 0.978403 4.920123 6.011958 5.793492 6.933961 6.755541 7.588771 3.826423 2.597931 1.999987 5.733728 6.731495 6.515764 5.339765 6.563801 7.812059 7.539652 6.373878 8.234088 8.362810 4.384129 5.482656 2.500710 2.839790 2.405745 0.000000 2.0835820 0.5298695 0.5136935 -9.89246 -9.89203 -9.89191 -9.89184 -9.89018 -9.88811 -0.93357 -0.92688 -0.75844 -0.71335 -0.67745 -0.66412 -0.60751 -0.55480 -0.54779 -0.51564 -0.49212 -0.45319 -0.44322 -0.41175 -0.40182 -0.39759 -0.38682 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85948 0.93664 0.92918 1.14973 1.06938 1.24641 0.40116 0.30506 0.46082 1.13230 0.85955 0.94492 0.88817 1.11001 1.29452 1.05487 0.37945 0.50542 0.27374 1.17445 0.81392 0.74713 0.47948 0.88339 0.78199 0.85483 0.05379 -0.06036 -0.02976 1.17429 0.81414 0.72497 0.63259 0.89529 0.88192 0.88947 0.15348 0.16985 0.15973 1.17429 0.81414 0.72461 0.63289 0.89621 0.88834 0.88284 0.15570 0.16223 0.16261 1.17427 0.81427 0.72257 0.62204 0.89177 0.88613 0.89011 0.14137 0.12733 0.14096 1.17427 0.81427 0.72283 0.61686 0.88938 0.88680 0.89132 0.14678 0.15153 0.12686 1.17428 0.81427 0.72329 0.62205 0.88568 0.90276 0.87537 0.14154 0.15437 0.09101 1.17436 0.81398 0.75304 0.46260 0.92091 0.90018 0.80263 0.00235 0.17684 0.23530 1.17443 0.81403 0.75519 0.52096 0.91957 0.90858 0.77614 0.05593 0.14458 0.20926 1.17436 0.81422 0.74518 0.61722 0.76351 0.90121 0.94672 0.06957 0.12141 0.21376 0.51207 0.25024 0.51548 0.29352 0.51521 0.28794 0.51227 0.25751 0.51529 0.27148 0.51506 0.28079 0.51495 0.27963 0.51585 0.27427 0.51456 0.29514 0.51573 0.27602 0.52068 0.22685 0.49755 0.17662 0.50673 0.19181 0.51165 0.26370 0.51669 0.28418 0.49485 0.16977 -3.6028 -0.7071 1.0390 3.8158 -76.9731 -65.1820 -66.7358 -4.4359 4.6870 1.9252 -7.3428 4.4483 2.8945 -4.4359 4.6870 1.9252 -53.6445 12.6671 5.0680 -1.5360 1.4949 39.5798 3.9802 4.0000 6.4011 -1.1303 -2595.3759 -388.3994 -409.9118 -46.0396 225.1951 -58.2421 10.2028 32.6445 -5.9032 -433.6871 -421.6507 -126.9826 8.4070 7.2423 -22.3143 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 0 140.0951 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922678 0.000000 1.481130 4.880050 0.000000 2.479510 6.027124 1.559389 0.000000 2.481216 5.604040 1.559171 2.546896 0.000000 3.871165 6.662485 2.593047 1.547768 2.986008 0.000000 3.872972 6.286225 2.594013 2.984183 1.548587 2.557608 0.000000 4.341811 7.204778 3.029266 2.555123 2.558178 1.547628 1.547357 0.000000 2.396358 3.574537 1.518545 2.540101 2.542205 3.169417 3.175115 3.774397 0.000000 2.730840 2.479924 2.554431 3.582766 3.657616 4.410027 4.475724 5.125452 1.357425 0.000000 4.236236 1.481390 3.953495 4.855352 4.911356 5.415931 5.471795 6.149713 2.523125 1.509402 0.000000 2.736412 5.889570 2.182468 1.105331 3.501666 2.203274 3.992996 3.522304 2.725918 3.447393 4.618497 0.000000 2.646111 6.898593 2.174341 1.112375 2.810027 2.173339 3.375285 2.817594 3.474809 4.443163 5.814133 1.785946 0.000000 2.643025 6.518570 2.172134 2.810685 1.111957 3.382136 2.174780 2.825608 3.474436 4.502084 5.859383 3.810608 2.615421 0.000000 2.743022 5.131053 2.184620 3.503262 1.105618 3.993933 2.204063 3.524619 2.730870 3.581005 4.719750 4.336724 3.812690 1.784132 0.000000 4.260421 6.122689 2.895556 2.188119 3.419506 1.108018 2.858055 2.184741 2.900564 4.072367 4.814059 2.520921 3.093226 4.083828 4.254874 0.000000 4.653699 7.598060 3.539988 2.182214 3.983645 1.106930 3.516384 2.191031 4.156594 5.310322 6.281309 2.538975 2.483396 4.195190 5.034949 1.773640 0.000000 4.653982 7.031154 3.539677 3.979685 2.181617 3.516393 1.107001 2.190849 4.163744 5.402750 6.363613 5.032025 4.184157 2.481314 2.539439 3.869512 4.355483 0.000000 4.268259 5.690514 2.902564 3.424432 2.189971 2.860372 1.108291 2.183955 2.913847 4.154332 4.886542 4.262008 4.083627 3.094770 2.520811 2.716255 3.869987 1.772857 0.000000 4.501935 7.990494 3.435324 2.836149 2.841688 2.178616 2.178866 1.110102 4.497424 5.808868 6.973980 3.846570 2.644320 2.656313 3.852459 3.092830 2.490162 2.489275 3.092405 0.000000 5.405805 7.823463 4.034866 3.515848 3.517675 2.192063 2.190986 1.106916 4.548809 5.896992 6.749529 4.367893 3.829119 3.836289 4.368249 2.498416 2.541854 2.541863 2.494313 1.780089 0.000000 3.405315 3.853802 2.225822 2.906202 2.841021 2.965270 2.905967 3.469702 1.099773 2.124179 2.739144 3.174673 3.935808 3.886251 3.072695 2.390689 3.966966 3.892322 2.318041 4.390780 4.016296 0.000000 0.990886 5.893789 2.021499 2.629178 2.652005 4.039070 4.053135 4.375636 3.262192 3.717977 5.225138 3.009841 2.362823 2.384183 3.047560 4.651617 4.695233 4.712960 4.669962 4.285650 5.479354 4.184136 0.000000 2.346532 2.812653 2.787877 3.841608 3.956778 4.960996 5.054742 5.690295 2.123843 1.096211 2.234938 3.627386 4.500512 4.597479 3.835562 4.814625 5.802235 5.937392 4.923744 6.213370 6.575207 3.096991 3.297358 0.000000 4.749937 2.041936 4.599921 5.276569 5.752280 5.894171 6.330546 6.829665 3.259011 2.171469 1.104279 4.812462 6.225507 6.641122 5.666599 5.265855 6.631912 7.285022 5.784310 7.634529 7.426702 3.517306 5.716172 2.612406 0.000000 4.789576 2.143449 4.164602 4.942771 4.955807 5.178029 5.196282 5.840488 2.646083 2.166741 1.111567 4.797448 5.987208 5.996451 4.820894 4.409240 6.040949 6.068651 4.437061 6.777811 6.278112 2.389818 5.751291 3.135609 1.798031 0.000000 4.704333 0.991303 4.635236 5.942926 5.107775 6.553878 5.809321 6.891350 3.446899 2.576761 2.020779 5.984367 6.759512 6.014341 4.485166 6.091551 7.562221 6.443090 5.234128 7.644658 7.518418 3.721546 5.635168 2.915807 2.863755 2.495833 0.000000 1.8593317 0.5433142 0.5214058 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4618 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.82D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.017354206484 -502.086809317131 -0.069455110647 -502.293731598699 -0.206922281568 -502.298739699893 -0.005008101194 -502.302144489865 -0.003404789972 -502.302411932549 -0.000267442684 -502.302446608178 -0.000034675630 -502.302448969515 -0.000002361337 -502.302822962827 -0.000373993312 -502.302824099274 -0.000001136447 -502.302824046891 0.000000052383 -502.302824154662 -0.000000107771 -502.302824156176 -0.000000001514 -502.302824156356 -0.000000000180 -502.302824156399 -0.000000000044 -502.302824156401 -0.000000000002 -502.302824156 16 5.001921435851e+02 -2.463782110030e+03 8.153940287588e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41746933e+00 -2.78195697e-01 4.08771465e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025032184 0.008114810 0.004487616 0.023619683 0.009794125 -0.003559972 -0.000463479 0.007074107 0.005158611 0.000913353 0.000430377 -0.007067424 0.001640195 -0.005725401 0.002288127 -0.005381146 0.000691125 -0.008738665 -0.004674732 -0.007289613 0.004990049 -0.005245367 -0.004925927 -0.002780429 -0.023350778 -0.001929750 0.003878940 0.013699781 0.001960377 -0.000819799 0.002864097 -0.005229893 -0.011024277 0.001418583 -0.000842782 0.001822116 -0.003716937 0.000202344 0.003518611 -0.003111914 0.002937108 -0.001590434 0.001402772 0.000881195 -0.001221447 0.000535673 -0.001049434 0.000518577 -0.000301459 0.000132044 -0.000652473 -0.000187936 -0.000655662 0.000405614 0.000347690 -0.000230116 -0.001191142 -0.000098193 0.002149055 0.001276840 -0.000392506 -0.000940075 -0.000563892 0.003012187 -0.006517484 -0.002987367 -0.013165710 0.007791320 0.004087525 -0.004022446 0.000486055 -0.000469514 -0.003705905 -0.003326729 0.002697334 -0.006970487 -0.004617047 -0.002487398 0.000302796 0.000635871 0.010024273 0.025032184 0.006414242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.313003784537 -502.313147859474 -0.000144074937 -502.313146641358 0.000001218116 -502.313148910863 -0.000002269506 -502.313075485855 0.000073425008 -502.313076036988 -0.000000551133 -502.313076024489 0.000000012499 -502.313076055588 -0.000000031099 -502.313076057675 -0.000000002086 -502.313076057918 -0.000000000243 -502.313076057930 -0.000000000012 -502.313076057926 0.000000000004 -502.313076058 12 4.997318250212e+02 -2.452422625696e+03 8.099138958741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.756651 -18.748364 -9.962042 -9.937614 -9.901581 -9.899219 -9.898856 -9.898521 -9.898386 -9.897263 -9.894618 -0.926911 -0.911839 -0.757465 -0.711638 -0.676251 -0.665323 -0.607485 -0.556014 -0.546227 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2.873960 2.291669 1.924902 2.251097 2.110598 1.554109 2.660555 2.687469 2.666907 3.080796 2.980830 2.994989 2.896943 3.022506 3.054972 3.055460 3.033401 2.908401 2.928129 2.741799 2.737361 2.610616 2.586405 2.648267 2.822744 2.657075 2.747256 2.760261 2.684980 2.857899 2.745174 2.995010 2.905704 2.864381 2.846369 4.659245 5.114670 57.410477 57.415924 57.400525 57.413404 57.400574 57.360258 57.387551 57.388351 57.400362 105.853231 105.844075 4.997318250212D+02 PT1116.700S 2018-04-24T20:56:19.000+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 27 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.490144 -0.442950 0.301130 -0.495722 -0.493878 -0.410821 -0.420888 -0.384644 -0.242187 -0.278658 -0.367163 0.237685 0.190994 0.196853 0.230222 0.213235 0.204150 0.205420 0.209885 0.190307 0.208245 0.252477 0.325829 0.301463 0.224652 0.199127 0.335380 0.00000 -9.89922 -9.89886 -9.89852 -9.89839 -9.89726 -9.89462 -0.92691 -0.91184 -0.75746 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0.11363 0.13994 1.17430 0.81427 0.72266 0.62593 0.88613 0.87940 0.89039 0.14351 0.14800 0.12935 1.17431 0.81428 0.72303 0.62837 0.88152 0.90296 0.86795 0.14394 0.15956 0.08937 1.17444 0.81398 0.75800 0.46553 0.91639 0.88854 0.78508 -0.00014 0.17491 0.24748 1.17445 0.81409 0.75418 0.53172 0.90650 0.90092 0.78056 0.03641 0.14952 0.21982 1.17441 0.81422 0.74467 0.63298 0.82478 0.93360 0.82997 0.11327 0.18222 0.12164 0.51233 0.25116 0.51279 0.30582 0.51282 0.30351 0.51245 0.25633 0.51500 0.27283 0.51436 0.28084 0.51432 0.28031 0.51524 0.27456 0.51333 0.29961 0.51491 0.27593 0.51640 0.24129 0.48981 0.18284 0.50920 0.19155 0.51383 0.26708 0.51542 0.30037 0.48958 0.17536 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.481868 -0.441962 0.255407 -0.464934 -0.462735 -0.409336 -0.413938 -0.385272 -0.224220 -0.268175 -0.371764 0.236503 0.181394 0.183670 0.231218 0.212173 0.204804 0.205364 0.210191 0.187056 0.209156 0.242313 0.327356 0.299247 0.219090 0.184204 0.335060 0.00000 -1.76708644e+00 -2.56881088e-01 7.66969430e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4915 -0.6529 0.1949 4.5429 -81.6598 -65.8587 -65.2521 -2.5882 -1.0554 0.0710 -10.7363 5.0649 5.6714 -2.5882 -1.0554 0.0710 -87.2539 10.9972 4.9823 -4.1835 14.5599 5.6401 9.3528 1.6478 6.2544 -9.1406 -2680.3358 -447.8795 -416.4170 55.8193 32.8767 -21.9354 11.3098 19.7476 -10.1792 -434.0305 -384.0659 -134.9573 -22.3155 1.9886 -15.9645 0 -502.3130761 3.874E-9 4.274E-5 -7.9821786,3.7655986,4.21658,-1.9242338,-0.7846797,0.0527521 C01 [X(C9H16O2)] -1.7670864 -0.2568811 0.0766969 @ 0.000079396 0.000110239 0.000107874 -0.000026938 -0.000038934 0.000055906 -0.000006670 -0.000216095 -0.000062226 0.000005373 0.000047667 0.000016465 0.000006670 0.000065180 0.000010906 0.000022675 0.000015985 -0.000062527 -0.000009361 -0.000031963 -0.000021694 -0.000030418 0.000030485 0.000017639 -0.000104602 0.000064565 0.000025840 0.000044479 -0.000007773 -0.000058383 -0.000067084 0.000018158 0.000054466 0.000011004 0.000011208 0.000010814 0.000011578 -0.000001391 0.000032552 0.000014056 -0.000030602 -0.000021616 -0.000025942 -0.000042750 -0.000004910 -0.000002424 0.000026265 -0.000003437 0.000004295 0.000032480 -0.000002045 -0.000022268 -0.000010829 -0.000019768 -0.000018876 0.000012810 -0.000016201 0.000007029 0.000006794 -0.000022297 -0.000003761 0.000013421 -0.000024519 0.000023475 0.000001701 0.000006686 0.000033788 -0.000026371 -0.000017568 0.000013408 -0.000020646 0.000026291 0.000006887 -0.000004225 -0.000000882 -0.000001988 0.000004475 -0.000007377 0.000036221 -0.000029856 -0.000019987 140.0951 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000282443 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27550.inp" -scrdir="/scratch/" chk=000282443-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282443 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000313 0.000093 0.128987 0.032208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.497023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.4638219268 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922678 0.000000 1.481131 4.880050 0.000000 2.479511 6.027124 1.559390 0.000000 2.481217 5.604040 1.559171 2.546896 0.000000 3.871165 6.662484 2.593047 1.547768 2.986007 0.000000 3.872973 6.286226 2.594013 2.984183 1.548587 2.557608 0.000000 4.341812 7.204778 3.029267 2.555123 2.558178 1.547628 1.547357 0.000000 2.396358 3.574537 1.518544 2.540101 2.542204 3.169416 3.175115 3.774396 0.000000 2.730840 2.479924 2.554431 3.582766 3.657615 4.410026 4.475724 5.125453 1.357425 0.000000 4.236235 1.481390 3.953494 4.855352 4.911356 5.415930 5.471795 6.149713 2.523125 1.509401 0.000000 2.736413 5.889570 2.182469 1.105331 3.501666 2.203274 3.992996 3.522305 2.725918 3.447393 4.618497 0.000000 2.646112 6.898593 2.174341 1.112375 2.810027 2.173339 3.375285 2.817594 3.474808 4.443164 5.814133 1.785946 0.000000 2.643026 6.518571 2.172134 2.810685 1.111958 3.382136 2.174780 2.825608 3.474436 4.502085 5.859383 3.810608 2.615421 0.000000 2.743023 5.131053 2.184621 3.503263 1.105618 3.993933 2.204064 3.524619 2.730870 3.581005 4.719750 4.336725 3.812690 1.784133 0.000000 4.260421 6.122689 2.895556 2.188119 3.419505 1.108018 2.858055 2.184741 2.900564 4.072367 4.814059 2.520921 3.093225 4.083827 4.254874 0.000000 4.653700 7.598060 3.539988 2.182214 3.983645 1.106931 3.516384 2.191030 4.156594 5.310323 6.281309 2.538976 2.483396 4.195190 5.034949 1.773640 0.000000 4.653982 7.031154 3.539677 3.979685 2.181617 3.516392 1.107000 2.190849 4.163743 5.402750 6.363613 5.032025 4.184157 2.481314 2.539439 3.869512 4.355483 0.000000 4.268259 5.690514 2.902564 3.424432 2.189971 2.860371 1.108291 2.183955 2.913847 4.154332 4.886542 4.262008 4.083627 3.094770 2.520812 2.716254 3.869986 1.772857 0.000000 4.501935 7.990494 3.435324 2.836149 2.841688 2.178616 2.178866 1.110102 4.497423 5.808868 6.973979 3.846570 2.644319 2.656312 3.852459 3.092830 2.490162 2.489275 3.092405 0.000000 5.405805 7.823463 4.034866 3.515848 3.517674 2.192062 2.190986 1.106915 4.548808 5.896991 6.749529 4.367893 3.829118 3.836288 4.368249 2.498416 2.541853 2.541863 2.494313 1.780089 0.000000 3.405315 3.853802 2.225821 2.906202 2.841019 2.965269 2.905967 3.469702 1.099772 2.124179 2.739144 3.174674 3.935807 3.886251 3.072695 2.390689 3.966966 3.892322 2.318041 4.390780 4.016296 0.000000 0.990886 5.893789 2.021500 2.629179 2.652005 4.039070 4.053136 4.375636 3.262192 3.717977 5.225138 3.009842 2.362824 2.384183 3.047560 4.651617 4.695234 4.712961 4.669962 4.285650 5.479354 4.184136 0.000000 2.346532 2.812653 2.787877 3.841609 3.956777 4.960995 5.054743 5.690295 2.123843 1.096211 2.234937 3.627386 4.500512 4.597479 3.835562 4.814625 5.802235 5.937392 4.923744 6.213369 6.575206 3.096991 3.297358 0.000000 4.749937 2.041936 4.599920 5.276569 5.752279 5.894171 6.330546 6.829665 3.259011 2.171469 1.104278 4.812462 6.225507 6.641122 5.666599 5.265854 6.631912 7.285022 5.784309 7.634528 7.426702 3.517306 5.716171 2.612406 0.000000 4.789576 2.143450 4.164601 4.942771 4.955806 5.178028 5.196282 5.840488 2.646083 2.166741 1.111567 4.797448 5.987207 5.996451 4.820893 4.409240 6.040949 6.068650 4.437061 6.777810 6.278112 2.389818 5.751291 3.135609 1.798031 0.000000 4.704333 0.991303 4.635236 5.942927 5.107774 6.553877 5.809321 6.891350 3.446900 2.576761 2.020779 5.984367 6.759512 6.014341 4.485165 6.091551 7.562222 6.443090 5.234128 7.644658 7.518418 3.721546 5.635168 2.915807 2.863756 2.495834 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:8,6,7,10,4,5,9,11,3,2,1/E:(2,3)(5,6)/CRV:4.3,7.3/rA:27OOCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s1;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8593317 0.5433142 0.5214058 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= 4851 NPrTT= 24150 LenC2= 4618 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.82D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.045396194698 -502.108410009626 -0.063013814928 -502.301807556113 -0.193397546487 -502.308098404090 -0.006290847977 -502.312680596823 -0.004582192733 -502.312859285976 -0.000178689153 -502.312896690169 -0.000037404193 -502.312899684066 -0.000002993897 -502.313065195784 -0.000165511718 -502.313065474896 -0.000000279112 -502.313065485430 -0.000000010534 -502.313065555953 -0.000000070524 -502.313065557201 -0.000000001248 -502.313065557300 -0.000000000098 -502.313065557324 -0.000000000024 -502.313065557322 0.000000000002 -502.313065557 16 4.997318324525e+02 -2.452422504118e+03 8.099137841819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.66D+02 6.79D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 3.60D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 8.09D-02 3.31D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.82D-05 5.21D-04. 36 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.25D-09 2.84D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 3.15D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.813 1.903 91.233 -1.699 0.697 88.656 209.055 6.796 151.613 -4.070 2.543 137.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1006.100S 2018-04-24T21:00:40.000+02:00 -18.75666 -18.74837 -9.96204 -9.93762 -9.90160 -9.89921 -9.89884 -9.89852 -9.89838 -9.89726 -9.89463 -0.92691 -0.91184 -0.75746 -0.71164 -0.67625 -0.66532 -0.60749 -0.55601 -0.54623 -0.51578 -0.49045 -0.44922 -0.43735 -0.41249 -0.40184 -0.39754 -0.38269 -0.37319 -0.36944 -0.35818 -0.33798 -0.33203 -0.31179 -0.30923 -0.30318 -0.28097 -0.27791 -0.26963 -0.25984 -0.22899 -0.21554 -0.20512 -0.02943 0.04306 0.06708 0.07757 0.08623 0.10387 0.10777 0.11616 0.12599 0.13096 0.13552 0.14184 0.14951 0.16366 0.16947 0.17500 0.17695 0.17954 0.18650 0.19233 0.20054 0.21169 0.21622 0.22899 0.23039 0.24567 0.27065 0.28091 0.28619 0.29462 0.30089 0.31135 0.31908 0.32573 0.33747 0.34871 0.35471 0.36789 0.40253 0.41042 0.41774 0.42729 0.44084 0.44980 0.46258 0.49402 0.49729 0.50245 0.53260 0.54911 0.56147 0.58019 0.62653 0.66531 0.67766 0.69042 0.70099 0.75483 0.77708 0.82625 0.84767 0.85979 0.88983 0.90269 0.93029 0.94718 0.95466 0.98526 1.00749 1.01639 1.02347 1.06997 1.08822 1.10007 1.11169 1.13996 1.15665 1.16529 1.18034 1.20886 1.24414 1.31224 1.36410 1.37818 1.40144 1.41838 1.62026 1.81128 22.39675 22.48546 22.57839 22.59653 22.61234 22.65852 22.66429 22.66840 22.74487 41.47929 41.57221 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.481747 -0.441958 0.255064 -0.465006 -0.462621 -0.409269 -0.413919 -0.385380 -0.224029 -0.268249 -0.371798 0.236538 0.181427 0.183642 0.231207 0.212180 0.204796 0.205369 0.210183 0.187094 0.209163 0.242259 0.327354 0.299324 0.219100 0.184211 0.335064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.154393 -0.106894 0.255064 -0.047041 -0.047772 0.007707 0.001633 0.010878 0.018230 0.031075 0.031513 0.00000 -1.76612411e+00 -2.42152703e-01 1.28503877e-01 1.31813017e+02 1.90302949e+00 9.12332581e+01 -1.69855747e+00 6.96821374e-01 8.86559236e+01 -14.5839 -4.1784 -0.0011 -0.0009 -0.0007 5.4356 32.7322 83.8093 98.4923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5521 83.7559 98.4779 120.9335 189.6391 237.4851 257.5392 271.7194 304.6346 334.6861 349.6894 367.8017 397.8508 440.2000 448.0252 495.0851 526.7472 580.0203 736.6284 778.7351 812.9342 824.8845 848.5056 904.9530 916.4123 929.5275 935.1830 948.1748 990.3687 994.2227 1036.8349 1050.9494 1066.4999 1100.5958 1111.7396 1124.1685 1126.1443 1160.8954 1204.0713 1208.5093 1243.0884 1253.8056 1267.6436 1291.0217 1296.3771 1313.2964 1321.8104 1332.9889 1341.4907 1346.1952 1369.4184 1379.8977 1449.6840 1461.9515 1466.3471 1469.5254 1471.5161 1481.3611 1677.3048 2946.5838 2950.6741 2954.6210 2967.0491 2977.9705 2982.4547 3031.2949 3033.9795 3042.7646 3046.3706 3052.5476 3053.5207 3092.1087 3146.4998 3553.8945 3558.8606 3.1812 3.8852 3.0779 2.7587 2.7372 1.8720 1.7422 1.5710 2.8191 1.8268 1.8235 1.6819 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