Gaussian 09 GINC-KIMIK2152 CBGUSER 000153250 EM64L-G09RevD.01 1-Sep-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 80.0449 1 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26971.inp" -scrdir="/scratch/" chk=000153250.chk nprocshared=12 mem=21GB #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 000153250 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 4 4 4 5 5 6 6 6 3 5 3 4 6 5 7 8 9 10 11 12 13 1.4164 1.4356 1.3307 1.457 1.4571 1.5108 1.0925 1.0936 1.0936 1.0961 1.0929 1.0928 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 2 2 2 5 5 7 1 1 1 4 4 9 2 2 2 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 6 2 5 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 106.112 112.451 121.9186 125.6015 108.7054 100.0186 110.9576 107.6962 113.5991 112.5476 111.3364 105.2415 110.1232 108.1249 112.4975 111.8283 108.8945 108.6852 109.0563 108.3934 109.9583 110.5379 110.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 5 5 5 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 2 4 9 10 1 1 5 7 8 5 7 8 11 12 13 11 12 13 1 9 10 1 9 10 1 9 10 15.8527 -26.2992 -147.78 93.3501 1.7542 179.8996 -17.2918 -137.4903 100.4246 164.6443 44.4457 -77.6393 -50.9025 -170.773 69.2792 126.9893 7.1189 -112.8289 25.8239 145.7447 -91.3356 144.0884 -95.9908 26.9289 -88.2285 31.6923 154.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1264 LenP2D= 4995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00143 0.01158 0.02192 0.04140 0.04549 0.05444 0.05664 0.07702 0.07794 0.08556 0.09399 0.11222 0.11604 0.15678 0.16349 0.17011 0.17545 0.23595 0.24375 0.26841 0.32637 0.34161 0.34388 0.34467 0.34497 0.34542 0.34996 0.36005 0.37882 0.41452 0.43626 0.56805 RFO step: Lambda=-4.65391055D-07. 1 2 3 0.00266387 0.00000498 0.00000000 0.00000510 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.57876 2.94851 2.47602 2.85633 2.79620 2.92065 2.08339 2.08309 2.07592 2.07580 2.07744 2.08454 2.08443 1.92263 2.00869 2.09837 2.17612 1.92576 1.77364 1.89843 1.89925 1.98697 1.98668 1.91111 1.79402 1.83433 1.83431 2.01101 2.01152 1.95151 1.89943 1.90391 1.90405 1.92247 1.92287 1.91086 -0.00224 0.00540 -2.10507 2.11642 -0.00218 -3.14146 0.00547 -2.09566 2.10662 -3.13856 1.04350 -1.03741 -0.00598 -2.10395 2.09258 3.13817 1.04019 -1.04646 -0.00592 1.97880 -1.99084 2.03175 -2.26671 0.04683 -2.04444 -0.05973 2.25382 0.00016 0.00006 0.00009 -0.00023 -0.00018 0.00005 0.00004 0.00007 0.00003 0.00004 0.00000 0.00006 0.00011 -0.00007 0.00010 -0.00014 0.00004 -0.00006 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00009 0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00052 0.00002 0.00016 -0.00085 -0.00051 -0.00039 0.00000 0.00036 0.00004 0.00020 0.00010 0.00009 0.00010 -0.00034 0.00009 -0.00024 0.00016 -0.00009 0.00024 0.00066 -0.00016 -0.00050 -0.00006 -0.00010 0.00013 -0.00054 -0.00013 0.00020 0.00004 0.00018 0.00030 0.00041 -0.00014 -0.00021 -0.00018 -0.00017 0.00179 -0.00390 -0.00395 -0.00385 0.00129 -0.00053 -0.00369 -0.00354 -0.00371 -0.00177 -0.00162 -0.00179 0.00504 0.00487 0.00492 0.00303 0.00286 0.00291 0.00413 0.00365 0.00419 0.00484 0.00436 0.00489 0.00421 0.00373 0.00427 0.00010 0.00031 0.00007 -0.00034 -0.00005 0.00040 0.00006 -0.00005 -0.00001 -0.00006 -0.00006 0.00010 0.00009 0.00002 0.00027 -0.00046 0.00020 -0.00013 -0.00002 0.00019 0.00026 0.00006 0.00004 -0.00046 -0.00014 0.00041 0.00003 -0.00001 -0.00023 -0.00001 -0.00054 0.00005 0.00042 0.00014 -0.00004 -0.00003 0.00014 -0.00056 -0.00067 -0.00086 0.00037 -0.00024 -0.00071 -0.00085 -0.00055 -0.00006 -0.00020 0.00009 -0.00007 0.00005 -0.00019 -0.00075 -0.00063 -0.00087 0.00069 0.00110 0.00084 0.00093 0.00134 0.00107 0.00038 0.00078 0.00052 0.00063 0.00032 0.00023 -0.00119 -0.00056 0.00001 0.00006 0.00031 0.00003 0.00013 0.00004 0.00019 0.00019 -0.00031 0.00035 -0.00071 0.00035 -0.00022 0.00021 0.00085 0.00010 -0.00043 -0.00002 -0.00056 -0.00001 -0.00013 -0.00009 0.00019 -0.00019 0.00017 -0.00025 0.00046 0.00029 -0.00007 -0.00022 -0.00020 0.00193 -0.00446 -0.00462 -0.00472 0.00167 -0.00077 -0.00439 -0.00438 -0.00426 -0.00183 -0.00182 -0.00170 0.00497 0.00492 0.00473 0.00229 0.00224 0.00204 0.00483 0.00475 0.00503 0.00577 0.00569 0.00597 0.00459 0.00452 0.00479 2.57939 2.94883 2.47625 2.85514 2.79563 2.92066 2.08345 2.08340 2.07596 2.07593 2.07747 2.08473 2.08463 1.92232 2.00905 2.09766 2.17648 1.92554 1.77385 1.89928 1.89935 1.98654 1.98666 1.91055 1.79401 1.83420 1.83421 2.01121 2.01133 1.95168 1.89918 1.90438 1.90434 1.92240 1.92265 1.91066 -0.00031 0.00094 -2.10969 2.11171 -0.00051 3.14096 0.00107 -2.10004 2.10236 -3.14039 1.04168 -1.03911 -0.00101 -2.09903 2.09731 3.14045 1.04243 -1.04442 -0.00109 1.98355 -1.98582 2.03752 -2.26102 0.05280 -2.03985 -0.05521 2.25861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000058 0.008804 0.002664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.897905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 4 4 4 5 5 6 6 6 3 5 3 4 6 5 7 8 9 10 11 12 13 1.3646 1.5603 1.3103 1.5115 1.4797 1.5455 1.1025 1.1023 1.0985 1.0985 1.0993 1.1031 1.103 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 3 3 3 4 1 2 2 2 5 5 7 1 1 1 4 4 9 2 2 2 11 11 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 6 2 5 7 8 7 8 8 4 9 10 9 10 10 11 12 13 12 13 13 110.1588 115.0896 120.2276 124.6827 110.338 101.6224 108.7718 108.8191 113.8448 113.8284 109.4984 102.79 105.0992 105.098 115.2226 115.2515 111.8133 108.8291 109.0861 109.0942 110.1492 110.1726 109.4844 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 3 3 3 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 3 5 5 5 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 2 4 9 10 1 1 5 7 8 5 7 8 11 12 13 11 12 13 1 9 10 1 9 10 1 9 -0.1282 0.3095 -120.6114 121.2621 -0.1249 180.0079 0.3132 -120.0723 120.7006 -179.8263 59.7881 -59.4389 -0.3425 -120.5477 119.896 179.8038 59.5985 -59.9577 -0.3393 113.3766 -114.067 116.4109 -129.8732 2.6832 -117.1381 -3.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.232950 0.000000 1.416433 1.330720 0.000000 2.341742 1.456961 2.318272 0.000000 1.435590 2.274005 2.279433 1.510792 0.000000 3.630128 1.457071 2.438068 2.591806 3.689310 0.000000 3.251976 2.110700 3.154968 1.092534 2.190366 2.826103 0.000000 2.859493 2.070567 2.887980 1.093567 2.178398 2.986211 1.805250 0.000000 2.082579 3.199990 3.183097 2.177811 1.093599 4.600532 2.799155 2.412501 0.000000 2.059428 2.806868 2.794614 2.171463 1.096056 4.092385 2.402199 3.062144 1.781461 0.000000 3.974293 2.082753 2.678941 3.316933 4.323998 1.092913 3.757884 3.467839 5.164184 4.872986 0.000000 4.305828 2.087357 3.314129 2.669888 4.042061 1.092810 2.607641 2.873372 4.834569 4.453825 1.789983 0.000000 4.028103 2.078822 2.792681 3.233227 4.123617 1.092596 3.271553 3.863799 5.143317 4.263238 1.796129 1.791982 0.000000 7.8180086 3.2994156 2.4600308 -10.14435 -1.31495 -1.16009 -0.99474 -0.92539 -0.84075 -0.77969 -0.71358 -0.69634 -0.66606 -0.62695 -0.61092 -0.59867 -0.58143 -0.55732 -0.54242 -0.51937 -0.46643 -0.35430 -0.20526 -0.15925 -0.11517 -0.09878 -0.08607 -0.06242 -0.05679 -0.04033 -0.02989 -0.01190 -0.00409 0.01913 0.02838 0.03485 0.06596 0.08067 0.10546 0.10948 0.13685 0.16276 0.19034 0.21584 0.25237 0.29467 0.32535 0.39159 0.42507 0.46693 0.52861 0.61142 0.65519 0.67711 0.71445 0.73319 0.80285 0.83671 0.87248 0.89022 0.90547 0.95423 0.99184 1.02346 1.17592 1.43351 22.23510 22.31329 22.38366 31.02485 31.18616 41.21871 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 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 -19.07072 -14.36157 -14.34720 -10.16780 -10.16504 -10.14435 -1.31495 -1.16009 -0.99474 -0.92539 -0.84075 -0.77969 -0.71358 -0.69634 -0.66606 -0.62695 -0.61092 -0.59867 -0.58143 -0.55732 -0.54242 -0.51937 -0.46643 -0.35430 -0.20526 -0.15925 -0.11517 -0.09878 -0.08607 -0.06242 -0.05679 -0.04033 -0.02989 -0.01190 -0.00409 0.01913 0.02838 0.03485 0.06596 0.08067 0.10546 0.10948 0.13685 0.16276 0.19034 0.21584 0.25237 0.29467 0.32535 0.39159 0.42507 0.46693 0.52861 0.61142 0.65519 0.67711 0.71445 0.73319 0.80285 0.83671 0.87248 0.89022 0.90547 0.95423 0.99184 1.02346 1.17592 1.43351 22.23510 22.31329 22.38366 31.02485 31.18616 41.21871 0.58050 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.08802 0.08592 0.01144 -0.04063 0.01778 -0.03187 0.01135 -0.02016 0.02358 -0.00226 0.00829 -0.02158 -0.01989 0.00868 -0.03213 0.02292 -0.00245 -0.00453 -0.05095 -0.02751 0.02355 0.01410 -0.01015 0.00255 0.00004 0.00041 0.00796 -0.01007 -0.00033 0.00228 0.00147 -0.00010 -0.00192 0.00441 -0.00391 -0.00465 -0.01579 -0.00590 -0.00532 -0.01643 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0.01216 0.02381 -0.00868 0.01180 0.00671 0.00405 -0.00001 0.00018 -0.00033 0.00001 -0.00003 0.00416 -0.00419 -0.00781 0.00328 -0.00545 -0.00170 -0.01351 -0.02509 -0.02866 -0.00682 0.05877 0.02831 0.04282 0.07441 -0.07890 -0.06246 0.01743 -0.04502 -0.11109 0.00999 -0.08970 -0.23398 -0.40637 -0.48771 -0.98253 -0.93899 -0.43010 0.66381 0.06128 1.33460 -0.01298 -0.60221 0.49748 0.27717 -0.32065 -0.36626 -0.02910 0.17207 -0.70953 -0.79414 -0.15631 0.02671 -0.05972 0.07314 -0.38025 -0.14270 0.56620 0.07353 -0.01578 -0.47149 -1.40460 0.71530 0.07920 -0.57510 -0.52133 0.34215 2.13452 -0.67439 0.01970 -0.02864 0.04800 0.17010 -0.01898 -0.04641 -0.17758 0.04940 0.01058 0.01747 0.00456 -0.00006 -0.00003 -0.00015 -0.00021 -0.00019 -0.00045 0.00353 0.01388 -0.02427 0.08033 -0.01943 -0.07718 -0.00183 -0.10853 0.00872 0.07261 -0.12916 -0.01143 -0.19767 -0.02986 0.11252 -0.03502 -0.00929 -0.01479 0.05531 -0.04114 0.02609 0.02694 0.01677 -0.03706 0.09792 -0.09656 -0.07422 -0.03855 0.02302 0.03181 0.10521 0.05551 -0.03569 0.01451 -0.00754 -0.00854 -0.05019 0.00368 -0.07287 -0.06704 -0.08081 -0.06976 -0.05654 -0.01713 -0.11459 0.22269 0.01302 -0.01722 0.04574 0.28813 -0.18868 -0.07956 0.39020 -0.24709 0.22779 0.19104 -1.09752 0.63306 -0.02710 0.35239 0.22172 0.04314 0.01943 0.01814 -0.00617 0.00970 0.00389 0.00487 0.00022 -0.00022 -0.00065 0.00040 0.00074 0.00337 -0.00811 0.00342 0.01249 -0.00410 -0.00263 -0.01917 -0.00732 -0.02650 -0.00821 0.05344 -0.09807 -0.00291 -0.11413 -0.02523 0.09177 0.00121 -0.01370 -0.00115 0.27297 -0.25513 -0.15078 0.11963 -0.40795 -0.58434 0.59725 -1.11444 -0.62525 -0.89017 0.07455 0.70883 1.17367 0.16421 -0.16801 0.18114 0.29640 -0.18611 -0.52271 -0.14092 -0.12236 -0.40684 -0.33347 -0.29271 -1.06365 -0.27841 -0.79504 0.25040 -0.32504 -0.07359 -0.33328 -1.46037 0.61427 0.07700 -0.72875 0.33366 -0.11534 -0.36552 2.07324 -0.63512 0.81171 -0.37298 0.09893 -0.05754 -0.07936 -0.13576 0.04982 0.02845 0.03230 -0.02047 -0.00002 -0.00003 -0.00021 -0.00008 -0.00009 -0.00060 0.00375 0.01482 -0.01488 0.08074 0.00573 -0.08597 0.02673 -0.09059 -0.08492 -0.09855 -0.07404 -0.01268 0.13212 0.16984 -0.01878 0.03486 0.08753 0.07644 -0.01085 0.00980 -0.04150 0.00362 -0.04693 0.05724 0.00155 -0.06609 0.08373 0.04560 -0.10442 -0.03007 -0.03730 -0.03217 -0.01598 -0.02523 0.00961 0.04372 -0.02896 0.06552 -0.02675 -0.04661 0.00230 -0.03149 -0.07933 -0.06074 -0.17771 0.12757 -0.15326 -0.02169 -0.01547 0.25171 -0.21988 0.25599 -0.22769 0.74263 0.78924 0.65805 0.22789 0.04941 0.46466 -0.02914 0.22404 0.02898 0.01343 0.02566 -0.00850 0.01009 0.00865 0.00223 -0.00032 -0.00028 -0.00029 -0.00003 0.00025 0.00451 -0.00244 -0.00928 0.00641 -0.00479 0.00067 -0.01528 0.01872 -0.02737 -0.03948 -0.04263 -0.04362 -0.01925 0.08971 0.08902 -0.00980 0.02078 0.06017 0.10934 0.00647 -0.07054 -0.33162 -0.12705 -0.79822 0.51554 -0.20016 -1.31101 0.84827 0.68507 -0.97802 -0.35951 -0.25447 -0.50093 -0.27798 -0.16453 0.05325 0.41222 -0.21468 0.63742 -0.44457 -0.39099 0.06086 0.15346 0.10443 0.31519 -0.45655 0.47931 0.05075 -0.07829 -0.46175 -1.38831 0.51167 -0.12473 -0.02494 -1.24069 -0.99015 -1.44440 -0.67980 0.56989 -0.29666 0.61801 0.06823 0.20360 -0.06009 -0.18211 0.06287 0.02641 0.00130 0.02092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13272 0.85879 0.99628 0.90563 0.96457 1.09871 1.25956 0.23063 0.22456 0.40136 1.15946 0.83077 0.87442 0.63055 1.02151 0.95413 1.02797 0.10331 0.05679 0.34670 1.16074 0.82923 0.98831 0.88076 0.77544 1.05665 0.77604 0.00198 0.13311 0.19017 1.17424 0.81422 0.74960 0.62821 0.83004 0.84822 1.00751 0.04475 0.05951 0.23776 1.17427 0.81417 0.75785 0.62337 0.95492 0.68701 1.01331 0.07010 0.03249 0.20258 1.17421 0.81439 0.74832 0.70837 0.69281 1.01740 1.00731 0.01583 0.18025 0.19717 0.50366 0.17619 0.50609 0.17440 0.50315 0.18977 0.50914 0.19728 0.50106 0.18313 0.50406 0.21490 0.50091 0.18525 2.2906 -3.9067 0.2940 4.5382 -19.6369 -30.7000 -31.1104 3.2091 -0.2820 0.1971 7.5122 -3.5509 -3.9613 3.2091 -0.2820 0.1971 10.2420 -3.4353 0.2562 -0.5643 -3.9006 1.1059 -1.5228 0.9860 -0.8357 -0.4580 -319.6198 -167.4924 -45.3436 11.2537 2.6709 -6.6867 -2.2343 0.6945 0.8020 -87.1382 -66.1605 -33.3434 0.3420 0.0314 2.5136 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.195865 0.000000 1.364622 1.310253 0.000000 2.427114 1.511503 2.383478 0.000000 1.560283 2.369516 2.400878 1.545543 0.000000 3.597468 1.479683 2.420394 2.649421 3.815459 0.000000 3.186981 2.138364 3.099112 1.102480 2.232002 2.937106 0.000000 3.192164 2.138855 3.103288 1.102322 2.231679 2.935516 1.800515 0.000000 2.129372 3.117860 3.084931 2.245549 1.098531 4.515438 3.055780 2.459774 0.000000 2.129309 3.123261 3.089158 2.245841 1.098465 4.522184 2.460321 3.052444 1.819388 0.000000 3.841120 2.109026 2.495806 3.531971 4.445489 1.099332 3.892847 3.890625 5.135916 5.145090 0.000000 4.198010 2.115116 3.133378 2.934750 4.219880 1.103093 3.324591 2.792701 4.714435 5.055504 1.805765 0.000000 4.195824 2.115176 3.129723 2.937244 4.222798 1.103035 2.797185 3.325289 5.054057 4.724501 1.805975 1.801442 0.000000 7.3319560 3.2537716 2.3574549 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1262 LenP2D= 4968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -302.388689953780 -302.388790623848 -0.000100670068 -302.354107708998 0.034682914851 -302.212806296209 0.141301412789 -302.504045494339 -0.291239198130 -302.505763918459 -0.001718424120 -302.506301484244 -0.000537565785 -302.506311473568 -0.000009989324 -302.506328592774 -0.000017119206 -302.506329552256 -0.000000959483 -302.506383267715 -0.000053715459 -302.506382785544 0.000000482171 -302.506383317657 -0.000000532113 -302.506383315588 0.000000002069 -302.506383325563 -0.000000009975 -302.506383326041 -0.000000000478 -302.506383326057 -0.000000000015 -302.506383326056 0.000000000001 -302.506383326 18 3.015956234560e+02 -1.200565546566e+03 3.441429202853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782632. IVT= 36336 IEndB= 36336 NGot= 2818572288 MDV= 2814684253 LenX= 2814684253 LenY= 2814678336 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01180528e-01 -1.53702110e+00 1.15661675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 1 1 1 1 1 1 1 0.024551457 0.037033664 -0.002211162 -0.018172436 0.027705739 0.004470391 0.007381646 0.003186837 -0.007409793 -0.001492414 -0.018013452 -0.003785087 -0.025015070 -0.048861673 0.012084179 0.004136172 0.004217641 -0.002460685 0.000645465 -0.005247420 0.000900516 0.003338433 -0.007293042 -0.007010254 -0.004149972 0.002772517 -0.003052632 -0.003212622 0.001289979 0.005446308 0.005428064 0.004629193 -0.001873943 0.000861173 -0.003712174 -0.000533063 0.005700103 0.002292193 0.005435225 0.048861673 0.013504398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -302.521470574924 -302.521517179140 -0.000046604216 -302.521508011705 0.000009167435 -302.521517434794 -0.000009423090 -302.521517930842 -0.000000496048 -302.521517948848 -0.000000018006 -302.521517949419 -0.000000000571 -302.521517949491 -0.000000000072 -302.521517949494 -0.000000000003 -302.521517949 9 3.012721754968e+02 -1.192364084305e+03 3.403425628176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782632. IVT= 36336 IEndB= 36336 NGot= 2818572288 MDV= 2814684253 LenX= 2814684253 LenY= 2814678336 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -19.070666 -14.361184 -14.340264 -10.173543 -10.172923 -10.140915 -1.315505 -1.144520 -0.979116 -0.908075 -0.837312 -0.771414 -0.696548 -0.687344 -0.669998 -0.616643 -0.601322 -0.594857 -0.569781 -0.556341 -0.548717 -0.513474 -0.469010 -0.337828 -0.209513 -0.169749 -0.125754 -0.103141 -0.097774 -0.061950 -0.054963 -0.046932 -0.030061 -0.020011 0.017755 0.021891 0.023556 0.054073 0.057291 0.080777 0.089241 0.101365 0.121838 0.176070 0.180498 0.209602 0.252616 0.303232 0.315245 0.377756 0.402369 0.463165 0.540365 0.567396 0.655708 0.694965 0.722647 0.742178 0.817537 0.822129 0.828944 0.888053 0.925714 0.966622 0.978121 1.027821 1.173854 1.438089 22.229163 22.315815 22.371383 31.004486 31.202945 41.208632 29.115409 22.048203 22.045147 15.957247 15.957208 15.956721 2.309457 2.497140 1.816968 1.745138 1.711089 1.915219 1.252509 1.444064 1.773701 1.162615 1.433664 1.569322 1.491421 1.183068 1.900246 2.274580 2.075951 2.462872 2.329998 2.850813 2.385011 1.375837 1.535515 1.264345 1.352552 1.801706 1.661710 1.062822 1.257191 1.328763 1.147536 1.621911 1.903264 1.205320 2.157744 1.748242 1.542628 2.667963 1.107773 1.843320 2.176533 1.934892 1.844046 2.134634 2.026878 2.253080 2.466955 2.544462 2.779359 2.875751 2.669525 3.009599 2.823271 2.593721 2.455481 2.496443 2.789628 2.938392 2.672890 3.411659 3.545138 4.895238 57.408890 57.394599 57.382166 80.103658 80.047254 105.848108 3.012721754968D+02 PT446.700S Fri Sep 1 11:43:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C H H H H H H H -0.072801 -0.005609 0.207570 -0.394055 -0.330054 -0.556054 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13278 0.85875 0.99934 0.91409 0.96689 1.08711 1.24710 0.20739 0.27549 0.40745 1.15950 0.83076 0.87357 0.65031 1.01319 0.93026 1.04569 0.11919 0.05655 0.34612 1.16061 0.82938 0.98340 0.83396 0.80149 1.06598 0.78713 0.01290 0.13049 0.19079 1.17433 0.81425 0.74708 0.64812 0.81896 0.81642 1.00779 0.03955 0.05284 0.24410 1.17449 0.81410 0.76352 0.66459 0.92737 0.61386 1.03127 0.06456 0.04109 0.23198 1.17426 0.81440 0.74684 0.71395 0.68268 1.01980 0.99209 0.01619 0.20002 0.17855 0.50197 0.18035 0.50199 0.18025 0.50427 0.18337 0.50421 0.18336 0.49880 0.19718 0.49917 0.20975 0.49917 0.20949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C H H H H H H H -0.096393 -0.025142 0.203874 -0.363437 -0.326815 -0.538763 0.317683 0.317759 0.312362 0.312431 0.304020 0.291085 0.291337 1.00000 7.44631503e-01 -1.57635699e+00 1.34646473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8927 -4.0067 0.3422 4.4444 -18.8563 -30.4214 -31.1397 3.3901 -0.8205 -0.2672 7.9495 -3.6156 -4.3339 3.3901 -0.8205 -0.2672 7.4349 -1.8743 -0.2030 -0.6124 -3.8021 -0.4268 -2.7772 -1.5638 -0.4497 -0.0703 -326.5906 -179.1023 -45.9428 8.8081 4.9297 -5.1419 7.6733 7.2408 5.5001 -92.4725 -64.4828 -33.5892 1.9242 2.3656 -3.1265 0 -302.5215179 7.008E-9 1.107E-4 5.9102543,-2.6881139,-3.2221403,2.5204289,-0.6100466,-0.1986412 C01 [X(C3H7N2O1)] 0.6517303 -1.474999 0.1085386 @ -0.000195098 0.000032550 -0.000016011 -0.000017154 -0.000319169 0.000058141 0.000212893 0.000156190 -0.000067419 0.000217403 0.000329714 -0.000018598 -0.000011263 -0.000069286 0.000023604 -0.000231558 0.000064794 -0.000055625 -0.000023457 -0.000076126 0.000012209 0.000006532 -0.000079554 -0.000029036 -0.000008369 0.000004675 -0.000032614 0.000004326 -0.000007353 0.000043435 -0.000049257 0.000027339 0.000037218 0.000028504 -0.000029692 -0.000034806 0.000066498 -0.000034083 0.000079503 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000153250 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0449 1 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9385.inp" -scrdir="/scratch/" chk=000153250-Freq.chk nprocshared=12 mem=21GB #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 000153250 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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| 0.000331 0.000109 0.011061 0.004499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 248.2278115884 74 172 74 23 23 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.195865 0.000000 1.364622 1.310253 0.000000 2.427115 1.511504 2.383478 0.000000 1.560283 2.369517 2.400878 1.545544 0.000000 3.597468 1.479683 2.420394 2.649421 3.815459 0.000000 3.186981 2.138364 3.099112 1.102480 2.232002 2.937106 0.000000 3.192164 2.138855 3.103288 1.102321 2.231679 2.935515 1.800515 0.000000 2.129372 3.117860 3.084931 2.245548 1.098530 4.515437 3.055780 2.459774 0.000000 2.129310 3.123261 3.089158 2.245841 1.098465 4.522184 2.460321 3.052444 1.819388 0.000000 3.841120 2.109025 2.495806 3.531972 4.445490 1.099332 3.892846 3.890625 5.135915 5.145090 0.000000 4.198011 2.115115 3.133378 2.934750 4.219880 1.103093 3.324591 2.792701 4.714435 5.055504 1.805765 0.000000 4.195824 2.115176 3.129723 2.937244 4.222798 1.103036 2.797185 3.325289 5.054056 4.724501 1.805975 1.801443 0.000000 C3H7N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.2/rA:13ONN2CCCHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;; 7.3319540 3.2537714 2.3574546 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= 1275 NPrTT= 6475 LenC2= 1262 LenP2D= 4968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -302.417099361600 -302.435822589526 -0.018723227927 -302.416755329423 0.019067260103 -302.277683790729 0.139071538694 -302.516017048935 -0.238333258207 -302.521009815802 -0.004992766867 -302.521472910511 -0.000463094709 -302.521494343089 -0.000021432578 -302.521499738843 -0.000005395755 -302.521509895953 -0.000010157110 -302.521508983118 0.000000912835 -302.521510005815 -0.000001022697 -302.521510018640 -0.000000012825 -302.521510036948 -0.000000018308 -302.521510039188 -0.000000002240 -302.521510039238 -0.000000000050 -302.521510039242 -0.000000000004 -302.521510039 17 3.012722395147e+02 -1.192364147102e+03 3.403425859596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782756. IVT= 36460 IEndB= 36460 NGot= 2818572288 MDV= 2814684129 LenX= 2814684129 LenY= 2814678212 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4763104. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.79D-15 2.38D-09 XBig12= 1.40D+02 9.81D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.79D-15 2.38D-09 XBig12= 1.09D+02 3.48D+00. 39 vectors produced by pass 2 Test12= 2.79D-15 2.38D-09 XBig12= 1.16D-01 6.76D-02. 39 vectors produced by pass 3 Test12= 2.79D-15 2.38D-09 XBig12= 3.80D-05 1.30D-03. 17 vectors produced by pass 4 Test12= 2.79D-15 2.38D-09 XBig12= 5.33D-09 1.70D-05. 2 vectors produced by pass 5 Test12= 2.79D-15 2.38D-09 XBig12= 3.62D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.577 -2.609 46.951 -0.013 0.003 32.018 126.246 -26.011 100.359 -0.007 -0.008 48.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT132.800S Fri Sep 1 11:43:45 2017 -19.07066 -14.36118 -14.34027 -10.17354 -10.17292 -10.14092 -1.31550 -1.14452 -0.97912 -0.90807 -0.83731 -0.77141 -0.69654 -0.68734 -0.67000 -0.61664 -0.60132 -0.59486 -0.56978 -0.55634 -0.54872 -0.51347 -0.46901 -0.33783 -0.20950 -0.16974 -0.12575 -0.10313 -0.09778 -0.06192 -0.05496 -0.04692 -0.03006 -0.02001 0.01776 0.02190 0.02361 0.05410 0.05732 0.08083 0.08925 0.10137 0.12185 0.17607 0.18051 0.20961 0.25261 0.30324 0.31521 0.37774 0.40236 0.46314 0.54038 0.56739 0.65571 0.69497 0.72265 0.74218 0.81754 0.82214 0.82899 0.88807 0.92572 0.96664 0.97812 1.02781 1.17386 1.43809 22.22917 22.31582 22.37139 31.00448 31.20294 41.20863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C H H H H H H H -0.096408 -0.025184 0.203854 -0.363331 -0.326723 -0.538763 0.317648 0.317721 0.312332 0.312397 0.304020 0.291092 0.291344 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.096408 -0.025184 0.203854 0.272038 0.298006 0.347693 1.00000 -5.64190931e-01 1.51450726e+00 -1.23833752e-03 6.25774718e+01 -2.60919721e+00 4.69510884e+01 -1.27285649e-02 3.33341102e-03 3.20183313e+01 -16.3161 -7.0185 -0.0009 -0.0006 -0.0002 14.3511 104.7029 137.1412 264.1593 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 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 104.6514 137.1366 264.1556 333.3250 488.7589 593.2147 717.7967 768.3238 832.0770 839.1808 998.3447 1016.2481 1070.1449 1076.7272 1106.9954 1153.2233 1209.7891 1218.9655 1268.1440 1326.8323 1391.1508 1444.6940 1448.8464 1460.9460 1475.5663 1496.8646 3012.9474 3040.8743 3083.7374 3109.8783 3112.5271 3154.2367 3173.1262 1.8795 1.0923 3.5075 2.8025 5.1956 4.9825 9.5089 8.6583 1.1695 4.6697 2.9864 6.6197 1.3476 1.9391 1.2292 1.2930 4.1921 1.1226 1.7999 1.3393 1.5475 1.1718 1.0409 1.1395 1.1343 1.3592 1.0330 1.0591 1.0586 1.1090 1.1044 1.1041 1.1144 0.0121 0.0121 0.1442 0.1835 0.7313 1.0330 2.8866 3.0114 0.4771 1.9375 1.7537 4.0280 0.9093 1.3245 0.8875 1.0132 3.6150 0.9828 1.7054 1.3892 1.7645 1.4410 1.2873 1.4330 1.4551 1.7944 5.5250 5.7700 5.9312 6.3193 6.3036 6.4719 6.6107 2.0164 0.1456 1.9104 6.2947 3.2971 10.5480 8.7879 7.4387 3.6755 0.7573 25.5846 40.1605 0.0748 39.0881 3.2327 1.4246 15.7723 1.9363 63.8725 8.7704 1.5776 18.5164 40.4108 0.3847 23.1797 66.1545 3.6001 1.6273 0.6930 0.1507 0.0219 2.3162 0.3970 8 7 7 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 -0.10 0.11 -0.22 0.35 -0.11 0.22 0.35 -0.27 -0.10 -0.37 0.27 0.10 -0.37 0.00 0.00 0.00 0.07 -0.12 -0.20 -0.07 0.12 -0.20 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.05 0.05 0.08 -0.04 -0.05 0.08 0.00 0.00 0.55 0.00 -0.49 -0.30 0.00 0.50 -0.30 0.00 0.00 0.20 0.00 0.00 -0.31 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.17 -0.11 -0.19 0.11 0.11 0.19 0.11 -0.06 -0.10 -0.04 0.06 0.10 -0.04 0.00 0.00 0.50 -0.36 -0.14 0.23 0.36 0.15 0.23 -0.08 -0.02 0.00 -0.01 0.16 0.00 -0.07 0.13 0.00 0.13 0.11 0.00 0.08 -0.07 0.00 -0.04 -0.24 0.00 0.21 0.13 0.00 0.21 0.13 0.00 0.10 -0.13 0.00 0.10 -0.14 0.00 0.35 -0.39 0.00 -0.24 -0.38 -0.01 -0.24 -0.38 0.00 0.00 0.00 0.21 0.00 0.00 0.31 0.00 0.00 -0.41 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.11 0.37 -0.28 -0.12 -0.37 -0.28 -0.12 -0.19 -0.16 0.12 0.19 -0.16 0.00 0.00 -0.04 0.17 -0.01 -0.06 -0.17 0.01 -0.06 0.14 0.13 0.00 -0.16 -0.08 0.00 0.07 0.00 0.00 0.15 -0.10 0.00 0.23 -0.02 0.00 -0.43 0.03 0.00 0.19 -0.09 0.00 0.19 -0.09 0.00 0.23 0.03 0.00 0.22 0.03 0.00 -0.50 0.05 0.00 -0.31 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