Gaussian 09 GINC-KIMIK2033 CBGUSER 000020138 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.04220000000001 0 1 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29749.inp" -scrdir="/scratch/" chk=000020138.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020138 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 5 5 3 4 6 7 8 9 5 10 11 1.2251 1.4934 1.3382 1.087 1.0943 1.0942 1.0947 1.4752 1.0834 1.1029 estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 7 7 8 2 2 5 1 1 4 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 6 6 7 8 9 8 9 9 5 10 10 4 11 11 123.3702 116.217 120.4128 109.8956 109.9067 112.2751 108.3275 108.1681 108.1636 119.1783 122.6219 118.1998 121.9382 121.7378 116.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 3 3 6 6 2 2 10 10 2 2 2 2 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 8 9 7 8 9 5 10 5 10 1 11 1 11 -120.429 120.4461 0.0076 59.5704 -59.5545 -179.993 -179.9941 -0.0075 0.0066 179.9931 179.9276 -0.0193 -0.0596 179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 886 LenP2D= 3524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.15D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00853 0.01093 0.01689 0.02042 0.02887 0.07024 0.07206 0.07286 0.14027 0.16000 0.16000 0.16021 0.16028 0.16212 0.21613 0.21997 0.23568 0.30957 0.33477 0.33751 0.34310 0.34327 0.34469 0.35170 0.35830 0.60865 0.82540 RFO step: Lambda=-1.44888179D-05 EMin= 8.52690250D-03 1 2 3 0.00127937 0.00000280 0.00000000 0.00000262 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.38279 2.84474 2.58264 2.08477 2.09342 2.09341 2.08466 2.78903 2.07498 2.12238 2.19343 2.02968 2.06008 1.93086 1.93089 1.95440 1.85731 1.89360 1.89361 2.10969 2.12905 2.04445 2.17525 2.11234 1.99559 -2.11463 2.11479 0.00007 1.02700 -1.02677 -3.14150 -3.14144 0.00005 0.00012 -3.14157 -3.13981 -0.00205 0.00188 3.13964 0.00100 -0.00048 0.00033 -0.00022 -0.00009 -0.00010 -0.00034 -0.00074 -0.00045 -0.00052 0.00025 0.00005 -0.00030 0.00013 0.00011 0.00005 -0.00019 -0.00006 -0.00005 0.00014 -0.00021 0.00007 0.00005 -0.00048 0.00043 -0.00005 0.00005 0.00000 -0.00005 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00013 0.00014 -0.00014 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00194 -0.00218 0.00071 -0.00047 -0.00018 -0.00018 -0.00111 -0.00331 -0.00125 -0.00163 0.00158 0.00105 -0.00263 0.00064 0.00061 0.00077 -0.00233 0.00008 0.00007 0.00057 -0.00161 0.00104 0.00004 -0.00364 0.00361 -0.00108 0.00103 -0.00001 -0.00111 0.00100 -0.00004 -0.00015 -0.00005 -0.00012 -0.00002 -0.00175 0.00202 -0.00185 0.00193 0.00194 -0.00218 0.00071 -0.00047 -0.00018 -0.00018 -0.00111 -0.00331 -0.00125 -0.00163 0.00158 0.00105 -0.00263 0.00064 0.00061 0.00077 -0.00233 0.00008 0.00007 0.00057 -0.00161 0.00104 0.00004 -0.00364 0.00361 -0.00108 0.00103 -0.00001 -0.00111 0.00100 -0.00004 -0.00015 -0.00005 -0.00012 -0.00002 -0.00175 0.00202 -0.00185 0.00192 2.38473 2.84255 2.58335 2.08430 2.09324 2.09324 2.08355 2.78572 2.07373 2.12075 2.19501 2.03073 2.05744 1.93150 1.93150 1.95517 1.85497 1.89367 1.89368 2.11026 2.12743 2.04549 2.17530 2.10869 1.99919 -2.11570 2.11582 0.00006 1.02589 -1.02577 -3.14154 -3.14159 0.00000 0.00000 3.14159 -3.14156 -0.00003 0.00003 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001004 0.000293 0.003448 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.244683e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 2 3 3 3 4 4 5 5 3 4 6 7 8 9 5 10 11 1.2609 1.5054 1.3667 1.1032 1.1078 1.1078 1.1032 1.4759 1.098 1.1231 -DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 3 3 4 2 2 2 7 7 8 2 2 5 1 1 4 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 4 6 6 7 8 9 8 9 9 5 10 10 4 11 11 125.6743 116.2921 118.0336 110.6302 110.632 111.9789 106.4157 108.4953 108.4958 120.8764 121.9854 117.1383 124.6329 121.0281 114.3386 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 4 4 4 6 6 6 3 3 6 6 2 2 10 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 7 8 9 7 8 9 5 10 5 10 1 11 1 -121.1591 121.1687 0.0038 58.8426 -58.8296 -179.9944 -179.9912 0.0028 0.007 180.0011 -179.898 -0.1173 0.1076 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 3.546833 0.000000 4.853976 1.493443 0.000000 2.364198 1.338167 2.493907 0.000000 1.225119 2.427324 3.836061 1.475239 0.000000 3.853193 1.087012 2.201431 2.108318 2.631128 0.000000 5.489906 2.130746 1.094270 3.200355 4.440910 2.548966 0.000000 5.489652 2.130853 1.094227 3.200540 4.441047 2.549017 1.774200 0.000000 4.937588 2.160589 1.094698 2.646513 4.115741 3.107787 1.772797 1.772712 0.000000 2.636656 2.127809 2.764027 1.083400 2.204678 3.087956 3.516528 3.516672 2.460365 0.000000 2.034403 2.622878 4.116311 2.199019 1.102888 2.349215 4.603755 4.603950 4.645711 3.147763 0.000000 31.6169980 2.2126750 2.0951497 -0.96702 -0.75275 -0.66229 -0.54738 -0.52219 -0.44398 -0.40124 -0.39348 -0.36707 -0.35505 -0.34579 -0.33810 -0.25075 -0.20064 -0.09045 0.00812 0.08556 0.10191 0.11332 0.14259 0.15565 0.15850 0.18070 0.21271 0.23663 0.24758 0.26926 0.28488 0.30380 0.31627 0.35875 0.36344 0.39215 0.39442 0.43660 0.49057 0.54464 0.59909 0.61494 0.71776 0.75363 0.80840 0.81914 0.85863 0.91688 1.01599 1.05447 1.07920 1.20223 1.27277 1.30557 1.65649 22.32140 22.49199 22.59564 22.69888 41.52880 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 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 -18.75573 -9.97872 -9.93461 -9.91194 -9.90697 -0.96702 -0.75275 -0.66229 -0.54738 -0.52219 -0.44398 -0.40124 -0.39348 -0.36707 -0.35505 -0.34579 -0.33810 -0.25075 -0.20064 -0.09045 0.00812 0.08556 0.10191 0.11332 0.14259 0.15565 0.15850 0.18070 0.21271 0.23663 0.24758 0.26926 0.28488 0.30380 0.31627 0.35875 0.36344 0.39215 0.39442 0.43660 0.49057 0.54464 0.59909 0.61494 0.71776 0.75363 0.80840 0.81914 0.85863 0.91688 1.01599 1.05447 1.07920 1.20223 1.27277 1.30557 1.65649 22.32140 22.49199 22.59564 22.69888 41.52880 0.58054 -0.00007 0.00000 0.00000 0.00000 -0.12012 0.01819 -0.02596 0.04177 -0.01689 0.00021 0.03744 0.00005 0.03534 0.00001 0.03315 -0.00742 0.00000 0.00043 0.00000 0.00002 0.00422 0.01540 0.00746 0.00042 -0.00004 0.00058 -0.04462 -0.02658 0.00000 -0.01808 -0.00003 0.00782 -0.00731 -0.00136 -0.01460 -0.00004 -0.00006 -0.01294 0.03433 0.02257 -0.01114 -0.02362 0.00732 -0.00003 0.01001 -0.00374 -0.00823 -0.00334 -0.00074 -0.01126 -0.00001 0.01287 -0.01792 0.00659 -0.01329 0.14929 -0.00320 -0.00678 -0.00211 0.00047 -1.73063 0.45930 -0.00003 -0.00002 0.00000 0.00001 -0.15982 0.02436 -0.03487 0.05614 -0.02274 0.00030 0.05015 0.00007 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-0.00026 -0.00022 -0.00023 0.03121 0.02364 -0.04746 0.11880 -0.15200 -0.14326 0.06146 0.00007 -0.10036 0.00004 -0.05977 -0.01607 0.00007 0.16277 -0.00007 -0.00008 0.04969 0.00284 0.07170 0.03751 0.00039 0.06147 0.06956 0.07111 -0.00001 0.05173 0.00024 0.08665 -0.08028 0.09436 0.15635 0.00020 -0.00050 -0.11411 0.04178 -0.06485 -0.05485 0.05072 0.05983 -0.00003 0.12641 0.03423 0.33969 0.17507 -0.10811 0.56837 0.00015 -0.72072 1.06409 -0.03269 0.23413 0.39218 0.02759 0.00894 0.00737 -0.00190 0.01973 0.00116 0.00182 0.00170 0.00000 0.00088 -0.01868 -0.00321 -0.00720 0.03436 -0.06595 -0.04681 -0.00090 -0.00003 -0.11125 -0.00008 -0.11289 -0.01311 0.00015 0.30759 -0.00028 -0.00052 0.27948 -0.47792 0.58469 0.48662 0.00215 0.42841 0.71848 -0.01782 -0.00008 0.41559 0.00252 1.08336 -1.17066 0.79351 0.51084 0.00160 -0.00791 -1.94880 2.13488 -1.14418 0.33865 -0.09794 -0.19430 -0.00605 1.76759 -1.18226 -0.60718 -0.16855 0.23417 -1.20310 -0.00043 2.06342 -2.34109 -0.34450 -1.16286 -1.72635 -0.10354 -0.02914 -0.03903 0.05484 -0.12851 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13250 0.85918 0.97871 0.84104 1.16311 1.28728 0.93262 0.26422 0.38180 0.34497 1.17450 0.81412 0.76996 0.45733 0.93030 0.94667 0.69317 0.00365 0.09258 0.23330 1.17417 0.81436 0.72934 0.69980 0.89112 0.92959 0.92932 0.14358 0.20835 0.20632 1.17443 0.81409 0.76612 0.46552 0.91629 0.94095 0.76578 0.01569 0.14674 0.23081 1.17461 0.81403 0.80426 0.43560 0.88614 0.95378 0.67005 0.07379 0.13332 0.16933 0.51957 0.24890 0.50955 0.25366 0.50957 0.25362 0.51286 0.25223 0.51588 0.21043 0.51918 0.31626 4.1765 -1.1278 -0.0007 4.3261 -36.1153 -27.4933 -30.9490 1.9078 0.0035 -0.0020 -4.5961 4.0259 0.5702 1.9078 0.0035 -0.0020 20.2286 0.2251 0.0012 -3.7204 -4.8889 -0.0055 -4.7413 -0.1276 -0.0010 0.0006 -666.7848 -68.6135 -37.4071 -0.2464 0.0132 -2.5084 -0.0021 -0.0026 0.0056 -113.9575 -101.6692 -20.3002 0.0038 -0.0031 -3.2562 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 3.641510 0.000000 4.976493 1.505370 0.000000 2.425576 1.366673 2.556076 0.000000 1.260919 2.473116 3.899998 1.475890 0.000000 3.918826 1.103214 2.225863 2.121818 2.658768 0.000000 5.627066 2.160662 1.107789 3.278585 4.521235 2.584020 0.000000 5.627658 2.160684 1.107787 3.278655 4.521216 2.583969 1.774263 0.000000 5.074236 2.173968 1.103154 2.716654 4.186129 3.137133 1.794292 1.794296 0.000000 2.694025 2.159462 2.841198 1.098035 2.205074 3.116820 3.612718 3.612840 2.548831 0.000000 2.076353 2.644357 4.149374 2.192240 1.123114 2.341898 4.647916 4.648614 4.691128 3.154918 0.000000 32.1218417 2.1108331 2.0056148 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 903 NPrTT= 4588 LenC2= 884 LenP2D= 3507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.27D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.781472023118 -230.821886514254 -0.040414491136 -230.859957800600 -0.038071286346 -230.663295042335 0.196662758266 -230.894658624680 -0.231363582345 -230.910129303356 -0.015470678676 -230.910345684915 -0.000216381560 -230.910349203152 -0.000003518237 -230.910350416578 -0.000001213426 -230.910415787919 -0.000065371341 -230.910415807122 -0.000000019203 -230.910415800595 0.000000006527 -230.910415809685 -0.000000009091 -230.910415810159 -0.000000000474 -230.910415810190 -0.000000000031 -230.910415810196 -0.000000000006 -230.910415810 16 2.300907525999e+02 -8.453304065217e+02 2.310783107558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64314853e+00 -4.43702346e-01 -2.66091762e-04 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 -0.051862476 0.021580470 -0.000009479 0.024183871 0.000415946 0.000003090 -0.000552179 0.000146701 -0.000015424 -0.021152993 -0.007287537 -0.000034419 0.037256021 -0.001242157 0.000066706 -0.002435405 -0.009422401 0.000000339 0.007052168 -0.002867875 -0.004960021 0.007057684 -0.002880619 0.004986569 -0.000918419 0.005157516 -0.000007926 -0.001564786 0.008354458 -0.000003690 0.002936513 -0.011954503 -0.000025746 0.051862476 0.013643046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -230.915073749056 -230.915073778289 -0.000000029233 -230.915109883843 -0.000036105554 -230.915109853892 0.000000029952 -230.915109901852 -0.000000047960 -230.915109906445 -0.000000004593 -230.915109907857 -0.000000001411 -230.915109907923 -0.000000000066 -230.915109907932 -0.000000000008 -230.915109907932 0.000000000000 -230.915109908 10 2.297518552848e+02 -8.397102218974e+02 2.284706206985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 939524096 MDV= 937585168 LenX= 937585168 LenY= 937580883 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= 1953 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 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 -18.758569 -9.983397 -9.944527 -9.920771 -9.915543 -0.947282 -0.748192 -0.663950 -0.552077 -0.517033 -0.437635 -0.401358 -0.390489 -0.367097 -0.348776 -0.346256 -0.336182 -0.249834 -0.202242 -0.100336 0.003328 0.080902 0.096246 0.110003 0.137528 0.146803 0.152752 0.174659 0.202514 0.236559 0.240548 0.268928 0.276483 0.303966 0.308008 0.359579 0.361601 0.382444 0.389515 0.435241 0.458753 0.513639 0.580769 0.612579 0.716015 0.752344 0.804837 0.812196 0.850877 0.909549 1.003033 1.034743 1.064626 1.196150 1.258034 1.293229 1.660433 22.310857 22.483520 22.586770 22.677616 41.526176 29.117593 15.957148 15.957539 15.954964 15.956611 2.673892 1.534478 1.502119 1.687817 1.167434 1.144974 1.536363 0.944096 1.369098 2.002854 1.547429 1.147785 1.414978 2.258755 1.790807 1.583511 1.064303 1.129169 1.083370 1.090272 0.908603 1.334230 1.130222 1.474276 1.285127 1.378141 1.363156 1.273896 1.358198 1.375887 1.541469 1.489701 2.066637 1.403754 1.601481 2.594899 3.323424 2.886966 2.019411 2.673141 2.467609 2.710624 2.795147 3.043996 3.069661 2.669190 2.509857 2.622874 2.554206 2.680082 2.663800 5.060350 57.407982 57.399638 57.390142 57.390262 105.845159 2.297518552848D+02 PT127.700S 2017-04-27T01:32:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.185446 -0.115591 -0.725957 -0.236400 -0.114902 0.231530 0.236794 0.236811 0.234909 0.273691 0.164561 0.00000 -0.94728 -0.74819 -0.66395 -0.55208 -0.51703 -0.43763 -0.40136 -0.39049 -0.36710 -0.34878 -0.34626 -0.33618 -0.24983 -0.20224 -0.10034 0.00333 0.08090 0.09625 0.11000 0.13753 0.14680 0.15275 0.17466 0.20251 0.23656 0.24055 0.26893 0.27648 0.30397 0.30801 0.35958 0.36160 0.38244 0.38952 0.43524 0.45875 0.51364 0.58077 0.61258 0.71601 0.75234 0.80484 0.81220 0.85088 0.90955 1.00303 1.03474 1.06463 1.19615 1.25803 1.29323 1.66043 22.31086 22.48352 22.58677 22.67762 41.52618 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 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 -18.75857 -9.98340 -9.94453 -9.92077 -9.91554 -0.94728 -0.74819 -0.66395 -0.55208 -0.51703 -0.43763 -0.40136 -0.39049 -0.36710 -0.34878 -0.34626 -0.33618 -0.24983 -0.20224 -0.10034 0.00333 0.08090 0.09625 0.11000 0.13753 0.14680 0.15275 0.17466 0.20251 0.23656 0.24055 0.26893 0.27648 0.30397 0.30801 0.35958 0.36160 0.38244 0.38952 0.43524 0.45875 0.51364 0.58077 0.61258 0.71601 0.75234 0.80484 0.81220 0.85088 0.90955 1.00303 1.03474 1.06463 1.19615 1.25803 1.29323 1.66043 22.31086 22.48352 22.58677 22.67762 41.52618 0.58056 -0.00004 0.00000 0.00000 0.00000 -0.12080 0.01896 -0.02663 -0.04038 -0.01868 -0.00109 0.03831 0.00002 0.02313 0.04139 -0.00061 -0.00133 0.00000 0.00073 -0.00001 -0.00005 0.00156 0.01650 0.00821 -0.00091 0.00006 -0.00566 -0.04699 -0.02467 -0.00004 -0.01596 0.00001 0.00008 -0.00246 -0.00933 -0.01390 0.00005 -0.01068 -0.00007 0.03910 0.01396 -0.00523 -0.02131 0.00728 0.00000 0.00645 -0.00138 -0.00479 -0.00383 0.00009 -0.01231 0.00001 0.00905 -0.01798 0.00956 -0.01214 0.15007 -0.00263 -0.00532 -0.00191 0.00026 -1.73062 0.45931 -0.00001 -0.00002 0.00000 0.00001 -0.16068 0.02537 -0.03575 -0.05422 -0.02513 -0.00145 0.05126 0.00003 0.03088 0.05529 -0.00081 -0.00187 0.00000 0.00105 -0.00001 -0.00007 0.00220 0.02206 0.01130 -0.00070 0.00008 -0.00729 -0.06219 -0.03345 -0.00005 -0.02150 0.00002 0.00020 -0.00266 -0.01244 -0.01871 0.00007 -0.01441 -0.00011 0.05059 0.02184 -0.00759 -0.02969 0.00880 0.00003 0.01097 -0.00236 -0.00780 -0.00615 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0.01853 -0.00761 0.01254 -0.00355 0.00253 0.00002 0.00048 0.00077 0.00042 0.00373 -0.00273 -0.00649 0.01717 -0.03059 0.00428 0.02647 -0.03753 0.13982 -0.08401 0.05597 -0.04755 0.02195 -0.10273 0.02714 -0.13608 -0.00669 -0.67166 -0.36209 -0.06542 1.35262 -1.65938 0.02462 -0.59638 0.45971 -0.16603 -0.18956 -0.02501 0.00597 0.08693 -0.30396 -0.18955 0.01813 0.21535 0.58653 -0.55436 -0.04850 0.10803 -0.27977 0.58360 0.09764 0.14735 0.17396 0.12721 1.06378 1.02549 -0.91737 -1.88989 -0.78877 0.30818 0.24978 -0.02373 0.01037 -0.07728 0.05088 -0.13386 -0.03191 0.00005 0.00000 -0.00029 -0.00012 -0.00018 -0.00031 0.00046 0.04922 0.09104 -0.08444 0.05394 -0.10239 -0.08248 0.00005 0.17116 -0.04390 0.00014 -0.18098 -0.00001 -0.01463 0.00001 0.00001 -0.04375 0.00788 -0.00130 -0.10240 -0.00001 0.14049 -0.04253 0.03570 0.00009 0.07697 -0.00057 0.05665 0.00373 -0.01667 -0.06640 0.00009 -0.03474 -0.00075 -0.09074 -0.02417 0.00452 -0.09379 0.13617 0.00129 0.09414 -0.15912 -0.10555 -0.08166 -0.23822 -0.08037 0.00208 -1.25081 -0.69192 -0.33529 -0.04557 -0.00223 0.01942 0.00210 0.01246 0.00410 0.00081 -0.00010 0.00145 -0.00064 0.00111 0.00338 -0.00062 -0.00871 0.02093 -0.02942 0.03086 -0.04574 -0.04173 0.00003 0.09541 -0.04125 0.00024 -0.16231 0.00001 -0.00048 -0.00009 -0.00024 -0.83713 -0.12394 -0.32279 -0.79049 0.00024 1.65701 -0.41217 -0.77760 0.00108 0.65624 -0.00561 0.85635 1.03170 0.24110 -0.53335 0.00005 -0.07085 -0.00130 -0.49135 -0.73679 -0.55508 -0.25137 0.29570 0.00161 0.11458 0.30211 0.04600 1.18516 1.00867 0.36333 -0.00393 2.19318 0.92233 0.13691 0.85162 0.15416 -0.08323 -0.01410 -0.12679 -0.08344 0.00751 0.00002 -0.00033 -0.00040 -0.00010 -0.00012 0.00627 0.06100 -0.06117 -0.02055 0.16774 0.02134 0.12510 -0.00003 -0.15176 -0.00071 0.00008 -0.16290 0.00002 0.02811 -0.00003 -0.00005 0.02146 0.04550 -0.13226 0.01864 -0.00008 -0.01677 0.06663 0.03716 0.00017 0.09879 0.00074 -0.13606 -0.04037 0.05510 -0.12400 0.00005 -0.12530 -0.00189 -0.00089 -0.05104 -0.08820 -0.05679 0.01859 0.00053 0.07021 -0.16083 -0.04639 -0.22381 0.28523 0.06917 0.00045 -0.22236 -0.14454 1.19230 0.95406 -0.00489 0.02794 -0.00025 0.00100 -0.00922 -0.00066 0.00015 0.00183 0.00121 -0.00037 0.00085 0.01737 -0.01292 0.00772 0.00238 0.06725 0.01459 0.03640 -0.00003 -0.12563 -0.02711 0.00066 -0.12357 -0.00023 0.03779 0.00040 0.00055 -0.17634 0.28384 -0.72909 0.27649 -0.00058 0.01319 0.36999 -0.13272 0.00183 1.04147 0.01101 -1.81908 -0.55648 0.62643 -1.05414 -0.00313 -2.33385 -0.03481 0.96235 -2.37130 -0.60134 -1.99853 -1.88169 0.00916 0.89653 0.35081 -0.18051 0.71112 -0.76483 -0.32905 -0.00101 1.05965 0.31399 -4.08428 -2.46183 -0.45121 -0.08963 -0.01977 -0.04206 0.05117 -0.04409 -0.00023 -0.00032 -0.00025 -0.00022 -0.00023 0.03056 0.02462 -0.04741 -0.10646 -0.15085 -0.14258 0.05560 -0.00001 -0.10369 -0.06980 0.00106 -0.03818 -0.00008 0.15913 0.00024 0.00058 0.04856 0.00234 0.07693 0.03649 -0.00017 0.08177 0.06594 0.05229 -0.00002 0.01979 -0.00105 0.10636 -0.10960 -0.01784 0.15150 -0.00030 -0.12985 -0.00271 0.02337 -0.06639 -0.05886 0.01664 0.06744 -0.00021 0.08465 0.00650 0.38552 0.18667 -0.12120 0.65792 0.00082 -0.55705 1.08949 -0.12129 0.19208 0.36796 0.02576 0.00547 0.00675 -0.00132 0.01874 0.00120 0.00176 0.00173 -0.00011 0.00095 -0.01445 -0.00289 -0.00752 -0.03165 -0.06965 -0.05257 -0.00379 -0.00001 -0.09526 -0.12267 0.00211 -0.04810 -0.00050 0.31179 0.00089 0.00279 0.28118 -0.47057 0.64739 0.50324 -0.00104 0.58798 0.59445 -0.19186 -0.00068 0.08210 -0.01072 0.98684 -1.22360 -0.65187 0.54743 -0.00464 -1.67813 -0.02778 1.83555 -1.42791 0.20156 -0.34526 -0.05114 0.02004 1.80269 -1.05564 -0.46861 -0.19303 0.34114 -1.40236 -0.00024 1.60096 -2.44300 -0.08792 -1.09168 -1.64441 -0.09922 -0.01852 -0.04165 0.05880 -0.12659 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13258 0.85912 0.98146 0.85897 1.12754 1.29284 0.93255 0.26890 0.40131 0.35311 1.17456 0.81414 0.77007 0.47730 0.91978 0.93796 0.68274 0.00010 0.08519 0.23557 1.17421 0.81438 0.72722 0.71349 0.88062 0.92723 0.92260 0.14271 0.21289 0.20753 1.17446 0.81413 0.76508 0.47468 0.90564 0.93458 0.76125 0.00902 0.14401 0.23662 1.17467 0.81407 0.80179 0.44384 0.87571 0.94277 0.66130 0.06787 0.13374 0.17949 0.51280 0.26954 0.50387 0.25902 0.50387 0.25901 0.50892 0.25527 0.50984 0.22842 0.51064 0.33541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.208382 -0.097408 -0.722880 -0.219476 -0.095238 0.217660 0.237107 0.237120 0.235811 0.261735 0.153951 0.00000 1.77693127e+00 -4.13311340e-01 8.39416806e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5165 -1.0505 0.0021 4.6371 -36.3702 -27.6581 -31.2423 1.7199 -0.0056 -0.0006 -4.6133 4.0988 0.5146 1.7199 -0.0056 -0.0006 26.8978 0.2941 -0.0080 -3.1301 -4.6326 0.0162 -4.1570 -0.1853 -0.0044 -0.0032 -695.3204 -68.7069 -38.0822 -1.6327 -0.0694 -2.7285 0.0112 -0.0340 0.0145 -119.0009 -106.5775 -20.4860 0.0096 -0.0121 -3.5221 0 -230.9151099 2.748E-9 5.596E-4 -3.4298839,3.0473222,0.3825617,1.2786927,-0.0041463,-0.0004733 C01 [X(C4H6O1)] 1.7769313 -0.4133113 0.0008394 @ -0.000992626 0.000268434 0.000137658 0.001034809 0.000159633 0.000015285 -0.000631675 0.000063563 -0.000025603 -0.001308956 0.000069598 0.000124150 0.002155269 -0.000511187 -0.000408321 -0.000159744 0.000227522 0.000006668 0.000084284 0.000010250 0.000167682 0.000074567 0.000006948 -0.000165088 0.000058390 -0.000336983 0.000000826 0.000142592 -0.000447600 0.000005491 -0.000456909 0.000489822 0.000141252 64.04220000000001 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000020138 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30089.inp" -scrdir="/scratch/" chk=000020138-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 000020138 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.002152 0.000560 0.004752 0.001534 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.772068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 150.5726246649 62 144 62 19 19 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; 0.000000 3.641510 0.000000 4.976493 1.505369 0.000000 2.425577 1.366673 2.556076 0.000000 1.260920 2.473117 3.899998 1.475891 0.000000 3.918827 1.103214 2.225862 2.121819 2.658768 0.000000 5.627066 2.160662 1.107788 3.278585 4.521235 2.584019 0.000000 5.627658 2.160684 1.107787 3.278655 4.521216 2.583968 1.774263 0.000000 5.074236 2.173968 1.103155 2.716654 4.186129 3.137133 1.794292 1.794297 0.000000 2.694026 2.159462 2.841198 1.098034 2.205075 3.116820 3.612717 3.612840 2.548830 0.000000 2.076353 2.644357 4.149374 2.192240 1.123113 2.341898 4.647915 4.648613 4.691128 3.154917 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:3,2,4,5,1/CRV:2.3,3.3,4.3,5.1/rA:11O1C3CC3C3HHHHHH/rB:;s2;s2;s1s4;s2;s3;s3;s3;s4;s5;/rC:;;;;;;;;;;; 32.1218308 2.1108328 2.0056145 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= 903 NPrTT= 4588 LenC2= 884 LenP2D= 3507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.27D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.791525096603 -230.826730198908 -0.035205102305 -230.858678533216 -0.031948334308 -230.672428902814 0.186249630402 -230.903011427928 -0.230582525114 -230.914750705596 -0.011739277668 -230.915075950058 -0.000325244462 -230.915083170251 -0.000007220193 -230.915084470503 -0.000001300252 -230.915110082723 -0.000025612220 -230.915110097769 -0.000000015046 -230.915110094208 0.000000003561 -230.915110101665 -0.000000007457 -230.915110102843 -0.000000001178 -230.915110102911 -0.000000000068 -230.915110102924 -0.000000000013 -230.915110103 16 2.297518533543e+02 -8.397101989879e+02 2.284706108658e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 939524096 MDV= 937585064 LenX= 937585064 LenY= 937580779 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= 1953 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791734. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.27D-15 2.78D-09 XBig12= 2.26D+02 1.41D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 7.95D+01 1.70D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 1.99D-01 8.33D-02. 33 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 7.78D-05 1.51D-03. 15 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 2.44D-09 1.00D-05. 2 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 1.49D-13 6.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 149 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.673 6.323 40.907 0.000 0.002 25.258 171.409 34.162 71.882 -0.023 -0.005 36.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.200S 2017-04-27T01:32:57.000+02:00 -18.75857 -9.98340 -9.94453 -9.92077 -9.91554 -0.94728 -0.74819 -0.66395 -0.55208 -0.51703 -0.43763 -0.40136 -0.39049 -0.36710 -0.34878 -0.34626 -0.33618 -0.24983 -0.20224 -0.10034 0.00333 0.08090 0.09625 0.11000 0.13753 0.14680 0.15275 0.17466 0.20251 0.23656 0.24055 0.26893 0.27648 0.30397 0.30801 0.35958 0.36160 0.38244 0.38952 0.43524 0.45875 0.51364 0.58077 0.61258 0.71601 0.75235 0.80484 0.81220 0.85088 0.90955 1.00303 1.03474 1.06462 1.19615 1.25803 1.29323 1.66043 22.31086 22.48352 22.58677 22.67762 41.52618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.208381 -0.097414 -0.722883 -0.219473 -0.095240 0.217661 0.237109 0.237122 0.235811 0.261735 0.153952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.208381 0.120248 -0.012841 0.042262 0.058712 0.00000 1.77063033e+00 4.39548270e-01 -2.61785735e-04 7.96734117e+01 6.32310080e+00 4.09067192e+01 -2.02973717e-04 1.55126652e-03 2.52579009e+01 -3.8734 0.0005 0.0008 0.0008 6.3695 48.5032 130.2098 191.5638 199.3376 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 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 130.1073 191.5553 199.3353 294.4467 450.0360 520.9232 790.6582 930.5852 976.8940 1000.6495 1046.7964 1093.1362 1153.5694 1252.9737 1291.3633 1383.4620 1391.0342 1457.2694 1461.4442 1611.5604 1657.3801 2845.1769 2969.1543 3042.9145 3067.8961 3097.0162 3127.9509 2.4469 1.3892 3.5226 2.1997 3.3906 4.3765 1.2614 1.4819 1.6478 1.1441 1.6165 3.7521 2.2626 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