Gaussian 09 GINC-KIMIK2021 CBGUSER 000169316 EM64L-G09RevD.01 8-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 208.1325999999999 0 1 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12744.inp" -scrdir="/scratch/" chk=000169316.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 000169316 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 14 14 14 15 15 15 16 12 13 7 9 12 12 13 15 10 16 23 9 16 8 17 18 11 19 20 10 13 14 21 22 24 25 26 27 28 29 30 1.2363 1.2276 1.4576 1.3881 1.4175 1.4417 1.4203 1.4591 1.3654 1.371 1.0115 1.3691 1.3171 1.5251 1.0967 1.0969 1.5305 1.0973 1.0974 1.3682 1.427 1.5208 1.0961 1.096 1.0947 1.0944 1.0947 1.0924 1.0947 1.0947 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 9 12 12 13 10 10 16 9 3 3 3 8 8 17 7 7 7 11 11 19 3 3 6 5 5 9 8 8 8 14 14 21 1 1 3 2 2 4 11 11 11 24 24 25 4 4 4 27 27 28 5 5 6 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 12 12 13 15 15 16 23 23 16 8 17 18 17 18 18 11 19 20 19 20 20 6 10 10 9 13 13 14 21 22 21 22 22 3 4 4 4 10 10 24 25 26 25 26 26 27 28 29 28 29 29 6 30 30 119.8958 120.5934 119.5108 126.7503 115.7013 117.5484 106.9484 126.6983 126.3533 104.2483 112.4315 109.3994 108.3755 110.7744 109.1432 106.5136 112.5943 109.6055 109.3172 109.3925 109.4102 106.3256 126.3967 121.9119 111.6914 105.0579 130.377 124.5651 111.4065 109.8059 109.7635 109.1016 109.3808 107.2881 122.3919 121.8161 115.7919 125.2972 123.2328 111.47 110.9874 110.2462 111.015 108.0935 108.3146 108.0786 112.4267 108.7277 108.7251 109.2798 109.2729 108.3225 112.054 121.9143 126.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 7 7 12 12 7 7 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 16 16 23 23 10 10 23 23 16 16 9 9 3 3 3 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 6 6 5 5 9 9 8 8 8 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 10 10 10 10 16 16 16 16 9 9 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 8 17 18 8 17 18 6 10 6 10 1 4 1 4 1 3 1 3 2 10 2 10 27 28 29 27 28 29 9 13 9 13 6 30 6 30 3 10 5 30 11 19 20 11 19 20 11 19 20 14 21 22 14 21 22 14 21 22 5 13 5 13 2 4 2 4 24 25 26 24 25 26 24 25 26 -89.998 33.5193 149.2739 89.9627 -146.5199 -30.7653 -0.036 -179.998 -179.9972 0.0408 0.0395 179.9702 -179.9995 -0.0689 179.9883 0.0572 0.0198 -179.9113 -179.9695 -0.012 -0.0015 179.956 -179.956 58.9071 -58.8296 0.0725 -121.0644 121.1989 0.0036 179.9442 -179.9752 -0.0346 0.0075 179.9935 179.9863 -0.0277 -179.9478 0.0175 -0.015 179.9996 -178.8754 59.119 -57.0521 58.3776 -63.6279 -179.799 -58.5899 179.4045 63.2334 177.5392 56.5567 -61.1554 -60.3348 178.6827 60.9705 55.7686 -65.2139 177.0739 179.9539 0.0089 -0.0132 -179.9583 0.0055 -179.9531 179.9358 -0.0227 60.1382 179.8761 -60.3868 -178.4684 -58.7304 61.0067 -61.3899 58.348 178.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7061 LenP2D= 23481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.28D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00434 0.00488 0.00861 0.00916 0.01163 0.01226 0.01359 0.01586 0.01631 0.02019 0.02080 0.02110 0.02177 0.02223 0.02371 0.03601 0.03661 0.03717 0.04333 0.04861 0.04892 0.05189 0.05561 0.05620 0.07624 0.07780 0.08123 0.08332 0.09498 0.12041 0.12170 0.12817 0.13480 0.15942 0.16000 0.16000 0.16000 0.16023 0.16045 0.16478 0.21387 0.21963 0.22180 0.22446 0.23338 0.24901 0.24985 0.24993 0.24998 0.25010 0.25273 0.27034 0.29451 0.29990 0.30596 0.33611 0.33863 0.34004 0.34015 0.34102 0.34120 0.34186 0.34243 0.34277 0.34281 0.34309 0.34483 0.34648 0.35968 0.37190 0.37714 0.39258 0.40479 0.42796 0.43467 0.45717 0.46695 0.47359 0.49565 0.53256 0.59249 0.83584 0.89980 RFO step: Lambda=-3.49658397D-06. 1 2 3 0.00266966 0.00000637 0.00000000 0.00000452 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.38863 2.40004 2.80762 2.61827 2.67231 2.70075 2.71644 2.79932 2.64299 2.61654 1.92755 2.63405 2.56608 2.91827 2.08598 2.08418 2.92042 2.09253 2.09180 2.65011 2.72042 2.91780 2.09550 2.09599 2.09026 2.08866 2.09002 2.07847 2.08260 2.08275 2.05394 2.11468 2.08022 2.08751 2.21475 2.01239 2.05604 1.86780 2.17790 2.23748 1.81546 1.96400 1.86985 1.86845 1.92499 1.92152 1.91327 1.94530 1.90760 1.90415 1.91294 1.91346 1.87917 2.21623 2.12029 1.94661 1.83395 2.28216 2.16707 1.96163 1.90841 1.90889 1.91133 1.91122 1.85954 2.12782 2.11476 2.04049 2.14416 2.20303 1.93600 1.93628 1.94433 1.93612 1.88225 1.88007 1.88224 1.87273 1.92033 1.92104 1.93051 1.93038 1.88915 1.96095 2.15084 2.17140 -1.54384 0.57476 2.62599 1.55517 -2.60941 -0.55818 -0.03286 3.12073 -3.13170 0.02189 0.03226 -3.12550 3.13195 -0.02582 -3.13929 0.01835 -0.00251 -3.12806 3.13617 -0.00508 -0.00050 3.14143 3.13968 1.03841 -1.04199 -0.00626 -2.10753 2.09525 0.00024 3.13948 -3.14104 -0.00180 -0.00035 3.14117 3.14091 -0.00075 -3.13074 -0.00014 0.00031 -3.14122 3.14040 1.02325 -1.02730 1.05354 -1.06361 -3.11416 -1.06007 3.10596 1.05542 -3.13823 1.01852 -1.01158 -1.02419 3.13256 1.10246 1.03490 -1.09153 -3.12164 3.13123 -0.00820 -0.00006 -3.13950 0.00261 -3.13934 3.14145 -0.00049 1.04280 3.13996 -1.04617 -3.11562 -1.01845 1.07861 -1.08252 1.01465 3.11170 -0.00031 -0.00048 -0.00022 0.00008 0.00023 -0.00005 0.00008 -0.00015 -0.00005 0.00000 -0.00002 -0.00004 -0.00014 -0.00007 0.00000 0.00006 0.00000 0.00003 0.00003 0.00001 0.00013 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00006 -0.00002 0.00008 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00003 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00007 0.00001 -0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00004 -0.00008 -0.00004 -0.00008 -0.00031 0.00017 -0.00030 0.00017 0.00029 -0.00018 0.00029 -0.00018 0.00005 0.00008 0.00005 0.00008 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00007 0.00001 0.00005 -0.00001 0.00003 0.00007 -0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00040 -0.00011 0.00011 -0.00044 0.00055 -0.00006 -0.00004 0.00047 0.00069 0.00005 0.00043 0.00023 0.00004 0.00027 0.00005 -0.00008 0.00015 0.00025 0.00000 0.00018 0.00014 0.00021 0.00017 0.00018 0.00016 0.00017 0.00038 0.00002 0.00002 0.00009 0.00012 0.00000 -0.00009 0.00013 -0.00041 0.00028 0.00034 0.00007 -0.00041 0.00078 0.00011 0.00010 -0.00011 -0.00027 -0.00001 0.00020 -0.00026 -0.00013 0.00002 0.00011 0.00009 0.00019 0.00006 0.00032 -0.00038 0.00009 0.00009 -0.00018 -0.00011 0.00013 0.00006 -0.00001 0.00009 -0.00017 0.00042 -0.00034 -0.00003 0.00008 0.00001 -0.00010 -0.00007 0.00010 -0.00026 0.00009 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0.00001 -0.00013 -0.00024 -0.00001 0.00021 -0.00014 0.00064 -0.00050 -0.00038 -0.00016 0.00054 -0.00109 -0.00011 -0.00019 0.00021 0.00054 0.00007 -0.00054 0.00051 0.00028 -0.00006 -0.00017 -0.00019 -0.00040 0.00004 -0.00059 0.00055 -0.00023 -0.00016 0.00039 0.00013 -0.00022 -0.00008 0.00002 -0.00020 0.00036 -0.00069 0.00069 0.00005 -0.00007 -0.00003 0.00009 0.00014 -0.00026 0.00050 -0.00016 0.00007 -0.00031 0.00020 -0.00004 0.00023 -0.00008 -0.00033 0.00002 0.00116 0.00004 -0.00120 -0.00220 -0.00173 -0.00235 -0.00345 -0.00297 -0.00360 -0.00115 -0.00174 0.00010 -0.00049 -0.00188 0.00167 -0.00311 0.00043 0.00339 -0.00012 0.00253 -0.00097 -0.00056 -0.00016 0.00032 0.00071 -0.00126 -0.00126 -0.00140 -0.00203 -0.00203 -0.00217 0.00024 0.00016 0.00000 -0.00008 -0.00001 -0.00020 0.00024 0.00006 -0.00016 0.00038 -0.00022 -0.00003 0.00103 0.00073 0.00109 0.00098 0.00068 0.00103 0.00127 0.00096 0.00132 0.00384 0.00388 0.00362 0.00441 0.00444 0.00418 0.00371 0.00375 0.00349 0.00012 0.00019 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-0.00375 0.00759 -0.00394 0.00094 0.00171 0.00114 0.00190 -0.00078 -0.00082 -0.00086 -0.00095 -0.00099 -0.00103 -0.00023 0.00030 -0.00017 0.00036 0.00093 -0.00005 0.00087 -0.00010 0.00029 0.00104 -0.00120 -0.00021 0.00069 0.00051 0.00070 0.00063 0.00045 0.00065 0.00085 0.00067 0.00086 0.00186 0.00188 0.00171 0.00216 0.00218 0.00201 0.00181 0.00183 0.00166 0.00019 -0.00029 -0.00051 -0.00100 0.00057 -0.00022 0.00119 0.00039 0.00095 0.00081 0.00068 0.00087 0.00073 0.00060 0.00104 0.00090 0.00077 2.38847 2.39960 2.80750 2.61825 2.67280 2.70030 2.71659 2.79921 2.64271 2.61605 1.92750 2.63379 2.56588 2.91815 2.08581 2.08421 2.92047 2.09247 2.09168 2.65011 2.72037 2.91765 2.09536 2.09587 2.09015 2.08858 2.08992 2.07823 2.08260 2.08278 2.05391 2.11456 2.08021 2.08762 2.21474 2.01262 2.05582 1.86776 2.17781 2.23761 1.81515 1.96399 1.86976 1.86856 1.92526 1.92158 1.91293 1.94555 1.90774 1.90411 1.91288 1.91337 1.87896 2.21633 2.12002 1.94679 1.83381 2.28209 2.16729 1.96166 1.90832 1.90887 1.91135 1.91111 1.85973 2.12755 2.11512 2.04051 2.14418 2.20301 1.93599 1.93635 1.94418 1.93637 1.88218 1.88012 1.88209 1.87286 1.92022 1.92122 1.93054 1.93016 1.88914 1.96128 2.15095 2.17096 -1.54530 0.57357 2.62441 1.55326 -2.61106 -0.56022 -0.03433 3.11843 -3.13271 0.02005 0.02469 -3.12144 3.12393 -0.02221 -3.13151 0.01459 0.00508 -3.13200 3.13712 -0.00337 0.00064 -3.13985 3.13890 1.03759 -1.04285 -0.00722 -2.10853 2.09422 0.00001 3.13978 -3.14121 -0.00145 0.00057 3.14112 -3.14141 -0.00086 -3.13045 0.00090 -0.00089 -3.14143 3.14108 1.02375 -1.02660 1.05416 -1.06316 -3.11351 -1.05923 3.10663 1.05628 -3.13637 1.02040 -1.00987 -1.02203 3.13474 1.10447 1.03671 -1.08970 -3.11998 3.13142 -0.00849 -0.00058 -3.14049 0.00318 -3.13956 -3.14054 -0.00010 1.04374 3.14077 -1.04549 -3.11475 -1.01772 1.07921 -1.08148 1.01555 3.11247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000084 0.009188 0.002671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.401130e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 14 14 14 15 15 15 16 12 13 7 9 12 12 13 15 10 16 23 9 16 8 17 18 11 19 20 10 13 14 21 22 24 25 26 27 28 29 30 1.264 1.27 1.4857 1.3855 1.4141 1.4292 1.4375 1.4813 1.3986 1.3846 1.02 1.3939 1.3579 1.5443 1.1039 1.1029 1.5454 1.1073 1.1069 1.4024 1.4396 1.544 1.1089 1.1091 1.1061 1.1053 1.106 1.0999 1.1021 1.1021 1.0869 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 9 12 12 13 10 10 16 9 3 3 3 8 8 17 7 7 7 11 11 19 3 3 6 5 5 9 8 8 8 14 14 21 1 1 3 2 2 4 11 11 11 24 24 25 4 4 4 27 27 28 5 5 6 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 9 12 12 13 15 15 16 23 23 16 8 17 18 17 18 18 11 19 20 19 20 20 6 10 10 9 13 13 14 21 22 21 22 22 3 4 4 4 10 10 24 25 26 25 26 26 27 28 29 28 29 29 6 30 30 121.162 119.1879 119.6054 126.8956 115.3016 117.8022 107.0171 124.7844 128.1984 104.0184 112.5288 107.1347 107.0545 110.294 110.0953 109.6225 111.4576 109.2974 109.0996 109.6032 109.6333 107.6684 126.9805 121.4837 111.5328 105.0775 130.7584 124.164 112.3932 109.3437 109.3715 109.5113 109.5051 106.544 121.915 121.1671 116.9113 122.8515 126.224 110.9245 110.9404 111.4022 110.9317 107.845 107.7201 107.8445 107.2997 110.0267 110.0673 110.6102 110.6026 108.2403 112.3542 123.234 124.4118 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 9 9 9 12 12 12 7 7 12 12 7 7 9 9 13 13 15 15 12 12 15 15 12 12 12 13 13 13 16 16 23 23 10 10 23 23 16 16 9 9 3 3 3 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 6 6 5 5 9 9 8 8 8 21 21 21 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 10 10 10 10 16 16 16 16 9 9 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 8 17 18 8 17 18 6 10 6 10 1 4 1 4 1 3 1 3 2 10 2 10 27 28 29 27 28 29 9 13 9 13 6 30 6 30 3 10 5 30 11 19 20 11 19 20 11 19 20 14 21 22 14 21 22 14 21 22 5 13 5 13 2 4 2 4 24 25 26 24 25 26 24 25 -88.4555 32.9316 150.4583 89.1049 -149.508 -31.9813 -1.8828 178.8044 -179.4331 1.254 1.8485 -179.0781 179.4474 -1.4792 -179.868 1.0512 -0.1439 -179.2247 179.6895 -0.291 -0.0285 -180.009 179.8905 59.4967 -59.7015 -0.3589 -120.7528 120.0491 0.0137 179.8787 -179.9683 -0.1032 -0.0203 179.9757 -180.0391 -0.0432 -179.3783 -0.0083 0.0175 -179.9784 179.9314 58.6276 -58.8598 60.3631 -60.9406 -178.4281 -60.7378 177.9585 60.471 -179.8071 58.3569 -57.9595 -58.6816 179.4824 63.1661 59.2956 -62.5403 -178.8567 179.4064 -0.47 -0.0034 -179.8799 0.1496 -179.8707 -180.0079 -0.0282 59.7478 179.9067 -59.9409 -178.5117 -58.3528 61.7996 -62.0239 58.135 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695451 0.000000 2.327054 4.138951 0.000000 2.342217 2.353587 2.421992 0.000000 5.377289 2.984362 3.502808 3.687218 0.000000 4.778572 4.598548 2.461048 4.088450 2.229397 0.000000 2.829481 5.595582 1.457621 3.779141 4.614716 2.931493 0.000000 3.494605 6.336394 2.479333 4.562449 5.298692 3.575245 1.525098 0.000000 3.564891 3.592897 1.388133 2.730037 2.169540 1.369101 2.463447 3.300932 0.000000 4.046529 2.337418 2.409693 2.353139 1.365434 2.265154 3.732867 4.511472 1.368151 0.000000 4.601046 7.836568 3.839777 5.996352 6.637852 4.684893 2.542006 1.530465 4.655871 5.943193 0.000000 1.236261 3.688719 1.417497 1.441673 4.142915 3.722627 2.497415 3.331206 2.423781 2.810528 4.672676 0.000000 3.667744 1.227630 2.911533 1.420317 2.534797 3.632036 4.368514 5.147189 2.474556 1.426991 6.633313 2.558522 0.000000 5.595808 8.731246 4.999308 6.960361 7.564892 5.714048 3.886870 2.520754 5.729924 6.927209 1.520807 5.720795 7.580486 0.000000 2.739006 2.819650 3.735827 1.459146 4.966985 5.547449 4.952918 5.650741 4.188615 3.704638 7.019124 2.456037 2.462400 7.900965 0.000000 5.680923 4.275476 3.473580 4.474773 1.370973 1.317066 4.198820 4.798940 2.120548 2.198949 5.951369 4.510591 3.603653 6.882076 5.880554 0.000000 3.793713 6.023302 2.095062 4.473838 4.564059 2.592824 1.096681 2.171429 2.600308 3.942129 2.790896 3.336584 4.825529 4.213849 5.742069 3.888133 0.000000 2.484735 6.057824 2.082256 4.002228 5.455554 3.911379 1.096861 2.150852 3.303306 4.450755 2.767475 2.600837 4.847269 4.162189 4.952609 5.148038 1.757739 0.000000 4.186343 6.184658 2.730213 4.750102 4.811123 3.103514 2.157066 1.097265 3.095765 4.242499 2.159054 3.750078 5.057392 2.761746 5.949119 4.209057 2.527240 3.059424 0.000000 3.041652 6.204609 2.710127 4.295717 5.652722 4.259498 2.153511 1.097438 3.695509 4.706671 2.159408 3.101859 5.064734 2.725979 5.178628 5.385726 3.071331 2.496479 1.756514 0.000000 4.410615 8.178574 4.118083 6.147925 7.243333 5.342780 2.763127 2.163489 5.146225 6.417865 1.096132 4.736934 6.962664 2.146019 7.031764 6.645965 3.092603 2.535528 3.066715 2.525332 0.000000 5.285907 8.173478 4.152655 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1.777724 0.000000 6.218212 3.026541 4.491545 4.279044 1.020014 3.262412 5.708337 6.366691 3.210088 2.150408 7.737412 4.957647 2.931290 8.637357 5.421102 2.168940 5.647188 6.504481 5.836356 6.664231 8.357234 7.715325 0.000000 6.155526 8.812643 5.251678 7.203785 7.383537 5.536539 4.260326 2.830700 5.724115 6.896427 2.197347 6.088806 7.664125 1.106119 8.234796 6.625679 4.458902 4.806417 2.613178 3.171596 3.106980 2.545907 8.296472 0.000000 6.526847 9.916721 6.019294 8.033272 8.651446 6.657666 4.750368 3.531755 6.753650 8.027978 2.202540 6.746541 8.708676 1.105273 8.948179 7.883846 4.930261 4.932066 3.817788 3.822453 2.528753 2.527408 9.619724 1.787294 0.000000 5.437352 8.810300 5.255324 6.909856 7.979382 6.288931 4.263148 2.832033 6.086456 7.202751 2.197141 5.719083 7.669740 1.105993 7.679790 7.459815 4.808772 4.460996 3.166025 2.620534 2.544210 3.106920 8.901756 1.786455 1.787186 0.000000 3.807049 2.282844 4.512586 2.091196 5.039994 6.031305 5.840978 6.534766 4.705866 3.908416 7.965419 3.367268 2.488760 8.882067 1.099877 6.139740 6.558981 5.892781 6.723179 6.083111 8.029473 8.520444 5.207425 9.063168 9.891969 8.603515 0.000000 2.691031 3.589620 4.061238 2.127690 5.684696 6.075876 5.118890 5.981915 4.701978 4.371846 7.229936 2.735348 3.229911 8.284651 1.102067 6.519174 5.882441 4.852539 6.452768 5.538840 7.066637 7.796918 6.100085 8.670060 9.193502 8.018416 1.810427 0.000000 2.696123 3.582365 4.070488 2.128261 5.682196 6.077698 5.120184 5.538699 4.703392 4.369793 6.870563 2.737515 3.226086 7.647475 1.102146 6.518813 6.048302 5.047211 5.883215 4.861654 6.842842 7.598148 6.096086 7.938671 8.629309 7.218045 1.810408 1.785958 0.000000 6.807519 5.282408 4.542871 5.602578 2.179009 2.166438 5.159775 5.665395 3.223887 3.279784 6.688815 5.625620 4.661682 7.542260 7.020427 1.086898 4.674222 6.129065 4.960405 6.339787 7.466416 6.341947 2.613272 7.064880 8.368581 8.095894 7.149802 7.584935 7.584423 0.000000 0.7724795 0.3588582 0.2612863 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7037 LenP2D= 23348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -757.602681105059 -757.282141264590 0.320539840469 -757.872166867251 -0.590025602661 -757.947091169604 -0.074924302353 -757.984658054827 -0.037566885223 -757.993324610433 -0.008666555605 -757.994327915556 -0.001003305123 -757.994385656744 -0.000057741188 -757.994398082369 -0.000012425625 -757.994146248185 0.000251834184 -757.994145104122 0.000001144063 -757.994146802804 -0.000001698682 -757.994146783534 0.000000019270 -757.994146856710 -0.000000073176 -757.994146860617 -0.000000003907 -757.994146860789 -0.000000000172 -757.994146860821 -0.000000000032 -757.994146860817 0.000000000003 -757.994146861 18 7.554747492760e+02 -4.017840730287e+03 1.379738600039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53317040e-02 1.24154082e+00 -9.12181265e-02 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015017000 -0.029437311 0.004604116 -0.058473716 -0.010072257 -0.016613057 -0.013798153 0.000203898 0.000499488 0.003484858 0.004689460 0.000944963 -0.016782049 0.020104242 -0.004920267 0.036775186 -0.001670711 0.010407500 0.009970932 -0.005999254 0.007185704 0.000949525 0.001187258 -0.002956980 0.025451246 -0.020947839 0.006495656 -0.009591302 -0.016187450 -0.002682851 -0.004525062 -0.000507665 -0.000390278 -0.015771070 0.031180470 -0.005167148 0.041336196 0.008763542 0.011791809 0.005216032 0.000487315 -0.000816429 0.004580607 -0.012559614 0.001411036 -0.018958674 0.029308905 -0.005386607 -0.002370706 0.006266354 -0.000011653 -0.000837140 -0.005980230 0.001686495 -0.001512380 0.006201942 -0.003135936 -0.000977783 -0.006339921 -0.002470235 0.001008122 -0.005521619 0.005991933 0.000841250 0.006118769 0.005378230 -0.007362656 -0.000647501 -0.002079329 -0.000840054 0.005039775 -0.005150998 0.007776271 0.000311942 -0.000291474 -0.000582794 -0.005528521 -0.004325404 -0.003143349 0.008125110 -0.000942489 -0.000190376 -0.005621654 0.003559701 0.001682939 -0.005716646 -0.003065083 0.001627098 0.004749212 0.000449585 0.058473716 0.012638724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.006166879859 -758.006227753480 -0.000060873621 -758.006224342001 0.000003411479 -758.006228747912 -0.000004405910 -758.006228785640 -0.000000037728 -758.006228820024 -0.000000034384 -758.006228826058 -0.000000006034 -758.006228826509 -0.000000000451 -758.006228826573 -0.000000000064 -758.006228826564 0.000000000009 -758.006228827 10 7.545182767136e+02 -3.990687409346e+03 1.366775906678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751370 -18.746887 -14.086863 -14.068438 -14.063346 -14.021351 -10.043194 -10.025483 -9.991780 -9.991620 -9.963582 -9.938645 -9.925681 -9.894861 -9.894547 -9.882126 -0.990002 -0.969929 -0.956389 -0.897437 -0.862421 -0.830751 -0.738576 -0.715993 -0.672433 -0.659215 -0.613493 -0.604634 -0.594037 -0.572826 -0.548073 -0.523768 -0.498337 -0.474090 -0.451358 -0.442820 -0.422863 -0.417271 -0.412256 -0.410056 -0.397188 -0.379035 -0.372221 -0.363366 -0.363039 -0.350059 -0.348512 -0.338503 -0.316256 -0.310459 -0.295107 -0.292786 -0.281993 -0.260746 -0.257109 -0.240073 -0.235619 -0.217938 -0.204037 -0.079784 -0.032758 -0.021781 0.037212 0.068148 0.072325 0.073819 0.082651 0.087963 0.101085 0.114937 0.121827 0.125720 0.126155 0.142996 0.147446 0.151836 0.158489 0.166857 0.172386 0.175325 0.177813 0.178987 0.185567 0.197182 0.199291 0.210822 0.215868 0.228557 0.232263 0.235278 0.250884 0.256962 0.260417 0.272718 0.273792 0.277606 0.284339 0.298692 0.304710 0.307540 0.317411 0.326423 0.330142 0.339324 0.350251 0.357284 0.364664 0.368336 0.386971 0.398438 0.413019 0.416534 0.420377 0.436880 0.442974 0.460566 0.470406 0.479898 0.484301 0.498580 0.511706 0.524571 0.532175 0.559169 0.566816 0.596314 0.608256 0.613213 0.659274 0.670465 0.711321 0.713616 0.744105 0.768162 0.774716 0.788029 0.797189 0.819927 0.822605 0.838590 0.851020 0.873946 0.891093 0.919460 0.922982 0.951229 0.964437 0.986590 0.998376 1.027823 1.031505 1.035808 1.076155 1.080289 1.091749 1.096094 1.123112 1.129970 1.146828 1.160327 1.170963 1.192904 1.242783 1.248340 1.307886 1.389523 1.405429 1.434070 1.496741 1.549554 1.700288 1.708620 22.304435 22.388925 22.462175 22.506492 22.555616 22.577597 22.587885 22.642076 22.666987 22.689191 31.440835 31.475912 31.503772 31.540450 41.552707 41.557880 29.117656 29.117441 22.044529 22.044547 22.045713 22.046985 15.959033 15.956683 15.955674 15.952979 15.951480 15.957937 15.957008 15.957897 15.958730 15.957683 2.078594 2.025134 2.490880 2.201094 2.185504 2.119972 1.628959 1.575538 1.563041 1.622952 1.794804 1.669059 1.654060 1.612240 1.512676 1.261867 1.659379 1.667667 1.201344 1.496609 1.167266 1.429006 1.222723 1.639352 1.200660 1.791205 2.089113 1.441223 1.236982 1.375464 1.602940 1.303750 1.337785 1.327871 1.346109 1.312087 1.077730 1.652935 2.003449 2.308481 2.046769 2.441521 1.901369 1.988884 2.216414 2.067916 1.415143 1.874997 2.204805 1.556946 1.621162 1.145126 1.624007 1.382425 1.111766 1.420931 1.591727 1.709181 1.397612 1.995313 1.256041 1.565981 1.195789 0.935244 1.255939 1.079006 1.410843 1.211166 1.633670 1.290506 1.500075 1.527764 1.688393 1.508236 1.495722 1.556248 2.013410 1.281463 1.586808 1.548587 1.856277 1.383039 1.687355 1.355764 1.882240 1.667541 2.022391 2.088721 1.654350 2.532006 1.659545 1.693153 2.336909 2.034079 2.567806 2.345769 2.301220 2.536079 1.895157 1.896890 2.399693 2.415933 2.491437 1.999312 2.263071 2.360919 2.840681 2.984913 2.070024 2.176824 2.053418 2.130928 2.235991 2.228974 2.566265 2.423317 2.505385 2.685281 2.569518 2.686974 2.761977 2.655325 2.553715 2.925238 2.873256 2.933252 2.906615 2.935454 2.682903 2.856785 2.819969 2.867673 2.909526 2.470504 2.865303 2.804955 2.553667 2.617676 2.673392 2.850116 2.684302 2.729042 2.654607 2.717886 2.734872 2.623320 2.940666 2.934893 2.780593 3.524060 3.725319 4.052255 4.071082 3.645125 5.120334 5.194363 57.403957 57.401088 57.397198 57.414437 57.396515 57.398539 57.404243 57.388551 57.374430 57.396178 80.072821 80.073963 80.071956 80.069961 105.843446 105.843289 7.545182767136D+02 PT1029.800S Fri Sep 8 00:48:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.236125 -0.240691 -0.150334 -0.217403 -0.346194 -0.051283 -0.383189 -0.358595 0.112506 0.074074 -0.358458 0.213737 0.148999 -0.701872 -0.621153 -0.249591 0.240148 0.242648 0.221275 0.220126 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85919 0.97189 0.86167 1.21390 1.09378 1.07450 0.38271 0.27339 0.39994 1.13253 0.85917 0.97313 0.86517 1.02326 1.30322 1.04623 0.23509 0.45040 0.37934 1.15915 0.83104 0.82228 0.71258 0.99368 0.95905 1.14736 0.13840 -0.00144 0.39180 1.15927 0.83098 0.82654 0.72545 0.96414 0.97171 1.12726 0.09617 0.11229 0.41247 1.15917 0.83108 0.83567 0.72404 1.02347 0.97695 1.11562 0.17151 0.11428 0.41829 1.15982 0.83026 0.88912 0.76072 1.09335 0.90265 0.91168 0.25067 -0.01506 0.30543 1.17432 0.81418 0.73526 0.65790 0.73066 0.99031 0.91395 0.02774 0.17205 0.14177 1.17430 0.81424 0.72697 0.60818 0.85775 0.93303 0.86900 0.04549 0.20217 0.11987 1.17425 0.81409 0.76628 0.31028 0.89968 0.85508 0.84983 0.07476 -0.05325 0.20171 1.17414 0.81407 0.74598 0.34990 0.90645 0.83381 0.91552 -0.00575 -0.06372 0.21887 1.17430 0.81431 0.72367 0.61275 0.85017 0.92108 0.88139 0.06133 0.18679 0.11840 1.17443 0.81440 0.78696 0.15705 0.84102 0.85928 0.80560 0.10775 0.06575 0.16457 1.17447 0.81400 0.78654 0.20526 0.85750 0.87353 0.77934 0.06612 0.13265 0.15960 1.17426 0.81436 0.72479 0.68728 0.89904 0.91910 0.88218 0.19375 0.23527 0.16806 1.17424 0.81434 0.73569 0.70314 0.94688 0.78102 0.96430 0.18016 0.08268 0.21784 1.17440 0.81422 0.77884 0.43088 0.79888 0.95526 0.81362 0.12118 0.11832 0.20360 0.51066 0.25650 0.50865 0.24801 0.51269 0.27250 0.51202 0.26794 0.51365 0.28433 0.51374 0.28810 0.48242 0.17645 0.51085 0.27641 0.51125 0.27093 0.51072 0.27418 0.50408 0.22857 0.50835 0.24021 0.50840 0.24051 0.51000 0.21931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.263474 -0.267529 -0.153882 -0.226266 -0.370074 -0.088632 -0.358144 -0.350981 0.107281 0.110726 -0.344204 0.223202 0.150985 -0.698103 -0.600293 -0.209210 0.232844 0.243346 0.214811 0.220035 0.202021 0.198159 0.341134 0.212746 0.217823 0.215103 0.267351 0.251444 0.251082 0.270697 0.00000 4.47885359e-02 1.35431746e+00 -9.79969330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1138 3.4423 -0.2491 3.4532 -97.7958 -87.9414 -95.4406 -6.7281 -1.4831 -0.6085 -4.0698 5.7845 -1.7147 -6.7281 -1.4831 -0.6085 22.6688 60.2504 7.3531 -71.6243 22.4002 15.8213 -9.2063 -1.9718 -13.7497 5.7593 -3884.3252 -1423.0167 -282.7259 -102.8280 3.3792 -66.8091 2.1415 27.0443 -3.8098 -772.8861 -680.9668 -314.8875 -21.1275 16.9547 -3.2577 0 -758.0062288 7.882E-9 2.138E-4 -3.0258172,4.300631,-1.2748139,-5.002205,-1.1026357,-0.4523733 C01 [X(C10H14N4O2)] 0.0447885 1.3543175 -0.0979969 @ 0.000047718 0.000280777 -0.000596365 0.000456441 0.000044500 0.000151120 0.000382115 0.000107810 -0.000244161 0.000174149 -0.000102272 -0.000252910 0.000086447 -0.000117038 -0.000057068 -0.000153004 0.000020550 -0.000207396 -0.000214622 0.000036094 -0.000291481 -0.000018124 -0.000010356 0.000170346 0.000068780 0.000205665 0.000068994 0.000057071 0.000043860 0.000005039 0.000060837 -0.000011038 0.000015949 -0.000403405 -0.000551068 0.001310388 -0.000654629 -0.000103439 -0.000242972 -0.000099986 0.000011853 -0.000008708 0.000051288 0.000215150 0.000032076 0.000043145 -0.000003609 0.000179874 -0.000001871 -0.000018862 0.000038652 0.000036569 0.000007451 0.000108045 0.000001052 0.000006724 -0.000056858 -0.000015757 -0.000011203 -0.000033345 0.000000503 0.000003204 -0.000029036 -0.000000601 0.000007374 -0.000036659 0.000030165 0.000013506 -0.000009620 0.000014307 0.000004912 -0.000001696 0.000010695 -0.000010681 0.000004908 0.000016081 -0.000000702 -0.000014669 0.000019137 -0.000028041 -0.000009973 0.000032823 -0.000007195 0.000030764 -0.000033664 -0.000051372 -0.000029412 0.000006341 0.000017449 0.000006172 208.1325999999999 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000169316 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13215.inp" -scrdir="/scratch/" chk=000169316-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 000169316 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001309 0.000214 0.044630 0.016199 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.864044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.3869868268 188 440 188 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726276 0.000000 2.342519 4.203995 0.000000 2.347364 2.379091 2.423176 0.000000 5.442450 3.103415 3.551060 3.739566 0.000000 4.821792 4.727708 2.487180 4.129462 2.278431 0.000000 2.816104 5.689468 1.485730 3.790958 4.708893 2.997227 0.000000 3.487359 6.422275 2.519997 4.572659 5.389133 3.643488 1.544284 0.000000 3.583663 3.693271 1.385526 2.746542 2.223326 1.393882 2.501495 3.340319 0.000000 4.080524 2.417912 2.432257 2.369988 1.398608 2.311817 3.797375 4.572503 1.402380 0.000000 4.597897 7.935043 3.882798 6.015403 6.739013 4.754729 2.553273 1.545419 4.700726 6.015091 0.000000 1.264009 3.713563 1.414126 1.429177 4.180336 3.745825 2.501274 3.340724 2.419778 2.816865 4.692836 0.000000 3.695816 1.270045 2.934428 1.437480 2.580212 3.687871 4.419934 5.193546 2.511271 1.439582 6.690921 2.564306 0.000000 5.661486 8.870792 5.086580 7.034711 7.683020 5.791294 3.935674 2.567187 5.802894 7.029281 1.544035 5.798722 7.680919 0.000000 2.728642 2.827854 3.750121 1.481339 5.045897 5.610799 4.959997 5.652112 4.226498 3.745921 7.024739 2.458970 2.499420 7.968716 0.000000 5.746674 4.401788 3.522994 4.526422 1.384611 1.357911 4.298667 4.899212 2.168828 2.237573 6.060851 4.549876 3.654760 6.995807 5.957803 0.000000 3.792819 6.118961 2.095768 4.482943 4.632918 2.620269 1.103851 2.187642 2.609459 3.987266 2.807189 3.336787 4.866945 4.242440 5.756702 3.958711 0.000000 2.435846 6.107238 2.094022 3.979294 5.534103 3.974840 1.102900 2.184393 3.327762 4.492692 2.806782 2.582970 4.867158 4.242821 4.913211 5.241123 1.803485 0.000000 4.190446 6.280647 2.762254 4.765816 4.889659 3.154923 2.177427 1.107320 3.125346 4.296641 2.182373 3.757953 5.103761 2.802464 5.966081 4.293859 2.524131 3.093358 0.000000 3.030182 6.271561 2.760810 4.301423 5.745174 4.336993 2.174580 1.106934 3.741584 4.766907 2.182474 3.114998 5.105862 2.807652 5.166389 5.489989 3.093897 2.514383 1.787595 0.000000 4.392904 8.262823 4.164354 6.157438 7.352687 5.427904 2.778715 2.180191 5.198193 6.492346 1.108893 4.754589 7.015253 2.181145 7.016538 6.769007 3.137128 2.575955 3.095699 2.528893 0.000000 5.253771 8.268142 4.162051 6.486539 6.707329 4.541870 2.776060 2.180742 4.773515 6.155146 1.109148 5.193648 7.011884 2.181255 7.619635 5.844255 2.572977 3.134704 2.533379 3.096055 1.777724 0.000000 6.218212 3.026541 4.491545 4.279045 1.020015 3.262412 5.708337 6.366692 3.210088 2.150408 7.737413 4.957647 2.931290 8.637357 5.421102 2.168941 5.647188 6.504481 5.836357 6.664231 8.357235 7.715326 0.000000 6.155526 8.812644 5.251678 7.203785 7.383537 5.536539 4.260325 2.830701 5.724116 6.896428 2.197347 6.088807 7.664125 1.106120 8.234796 6.625680 4.458902 4.806417 2.613179 3.171596 3.106981 2.545907 8.296473 0.000000 6.526846 9.916722 6.019294 8.033271 8.651446 6.657666 4.750368 3.531754 6.753650 8.027978 2.202539 6.746542 8.708676 1.105273 8.948179 7.883846 4.930262 4.932066 3.817788 3.822453 2.528753 2.527408 9.619724 1.787294 0.000000 5.437352 8.810301 5.255324 6.909855 7.979381 6.288931 4.263147 2.832033 6.086456 7.202751 2.197141 5.719083 7.669739 1.105992 7.679790 7.459815 4.808772 4.460995 3.166025 2.620534 2.544210 3.106920 8.901756 1.786455 1.787186 0.000000 3.807049 2.282844 4.512587 2.091196 5.039994 6.031305 5.840979 6.534766 4.705866 3.908417 7.965419 3.367268 2.488761 8.882067 1.099877 6.139741 6.558981 5.892781 6.723179 6.083111 8.029473 8.520444 5.207425 9.063168 9.891969 8.603514 0.000000 2.691031 3.589620 4.061238 2.127690 5.684696 6.075876 5.118890 5.981915 4.701977 4.371846 7.229936 2.735347 3.229911 8.284650 1.102067 6.519174 5.882441 4.852538 6.452768 5.538840 7.066637 7.796917 6.100085 8.670059 9.193502 8.018416 1.810427 0.000000 2.696123 3.582365 4.070489 2.128261 5.682196 6.077698 5.120185 5.538699 4.703392 4.369793 6.870563 2.737514 3.226086 7.647475 1.102146 6.518814 6.048302 5.047211 5.883215 4.861653 6.842842 7.598147 6.096087 7.938671 8.629309 7.218044 1.810409 1.785958 0.000000 6.807518 5.282408 4.542871 5.602578 2.179008 2.166437 5.159775 5.665395 3.223886 3.279783 6.688815 5.625620 4.661682 7.542260 7.020427 1.086897 4.674221 6.129065 4.960405 6.339786 7.466416 6.341947 2.613273 7.064880 8.368581 8.095893 7.149802 7.584935 7.584423 0.000000 C10H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:14,15,11,8,7,16,10,9,13,12,5,6,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:30O1O1NNNN2CCC3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3s6;s5s9;s8;s1s3s4;s2s4s10;s11;s4;s5s6;s7;s7;s8;s8;s11;s11;s5;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7724795 0.3588582 0.2612863 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= 7750 NPrTT= 39718 LenC2= 7037 LenP2D= 23348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.38D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -757.619081768390 -757.182879371349 0.436202397041 -757.748239818120 -0.565360446771 -757.994708990507 -0.246469172387 -757.998076882141 -0.003367891634 -758.005926606638 -0.007849724497 -758.006349944754 -0.000423338116 -758.006479466605 -0.000129521851 -758.006506851446 -0.000027384841 -758.006509551781 -0.000002700335 -758.006216932324 0.000292619456 -758.006216595317 0.000000337007 -758.006217359722 -0.000000764404 -758.006217428372 -0.000000068651 -758.006217463314 -0.000000034941 -758.006217465061 -0.000000001747 -758.006217465126 -0.000000000065 -758.006217465173 -0.000000000048 -758.006217465166 0.000000000007 -758.006217465 19 7.545183225858e+02 -3.990687477377e+03 1.366775950499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.42D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 2.42D+02 2.33D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 5.81D-01 6.18D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.54D-04 1.57D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 4.26D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 4.08D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 8.58D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.313 0.495 165.713 14.241 0.618 86.408 326.425 3.792 315.753 55.176 2.761 144.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1656.800S Fri Sep 8 00:55:23 2017 -18.75137 -18.74689 -14.08686 -14.06844 -14.06334 -14.02135 -10.04319 -10.02548 -9.99178 -9.99162 -9.96358 -9.93864 -9.92568 -9.89486 -9.89455 -9.88213 -0.99000 -0.96993 -0.95639 -0.89744 -0.86242 -0.83075 -0.73858 -0.71599 -0.67243 -0.65921 -0.61349 -0.60463 -0.59404 -0.57283 -0.54807 -0.52377 -0.49834 -0.47409 -0.45136 -0.44282 -0.42286 -0.41727 -0.41226 -0.41006 -0.39719 -0.37903 -0.37222 -0.36337 -0.36304 -0.35006 -0.34851 -0.33850 -0.31626 -0.31046 -0.29511 -0.29279 -0.28199 -0.26075 -0.25711 -0.24007 -0.23562 -0.21794 -0.20404 -0.07978 -0.03276 -0.02178 0.03721 0.06815 0.07233 0.07382 0.08265 0.08796 0.10109 0.11494 0.12183 0.12572 0.12616 0.14300 0.14745 0.15184 0.15849 0.16686 0.17239 0.17533 0.17782 0.17899 0.18557 0.19719 0.19929 0.21083 0.21587 0.22856 0.23227 0.23528 0.25089 0.25696 0.26042 0.27272 0.27380 0.27761 0.28435 0.29870 0.30471 0.30755 0.31741 0.32643 0.33014 0.33933 0.35026 0.35728 0.36467 0.36834 0.38697 0.39844 0.41303 0.41653 0.42038 0.43688 0.44297 0.46057 0.47041 0.47990 0.48430 0.49858 0.51170 0.52457 0.53218 0.55917 0.56682 0.59631 0.60826 0.61321 0.65927 0.67047 0.71132 0.71362 0.74411 0.76816 0.77472 0.78803 0.79719 0.81993 0.82261 0.83859 0.85102 0.87395 0.89109 0.91946 0.92298 0.95123 0.96444 0.98659 0.99838 1.02782 1.03151 1.03581 1.07616 1.08029 1.09175 1.09610 1.12311 1.12997 1.14683 1.16033 1.17097 1.19290 1.24279 1.24834 1.30789 1.38953 1.40544 1.43407 1.49674 1.54955 1.70029 1.70862 22.30444 22.38893 22.46218 22.50649 22.55562 22.57760 22.58789 22.64208 22.66699 22.68919 31.44084 31.47591 31.50377 31.54045 41.55271 41.55788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.263475 -0.267537 -0.153905 -0.226261 -0.370082 -0.088629 -0.358140 -0.350971 0.107291 0.110720 -0.344185 0.223218 0.150996 -0.698111 -0.600296 -0.209209 0.232843 0.243346 0.214809 0.220031 0.202015 0.198155 0.341135 0.212746 0.217823 0.215104 0.267349 0.251444 0.251080 0.270697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.263475 -0.267537 -0.153905 -0.226261 -0.028947 -0.088629 0.118049 0.083869 0.107291 0.110720 0.055985 0.223218 0.150996 -0.052438 0.169577 0.061488 0.00000 -6.07077161e-02 1.35405297e+00 9.29940407e-02 1.72313159e+02 4.94880762e-01 1.65713127e+02 1.42410844e+01 6.18176231e-01 8.64078412e+01 -13.7703 -6.4291 -0.0011 -0.0008 -0.0008 2.8256 16.8423 45.1716 58.5520 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 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|A|A|A|A|A|A|A|A|A 13.9006 45.1370 58.4681 97.0675 102.1064 107.6432 119.1191 168.6221 192.4429 225.7462 234.5783 280.8747 291.6923 304.0523 344.5485 348.2833 394.7541 431.6694 457.6864 485.5740 577.3863 603.3665 656.3807 661.2056 686.0747 705.5729 734.4179 743.8914 753.9665 800.7330 809.5927 899.1926 900.0126 918.1831 946.9461 979.9309 1016.0818 1050.0635 1072.6991 1081.3206 1111.5617 1114.8864 1129.6539 1168.6627 1209.5494 1227.6991 1232.7941 1250.8776 1272.0677 1287.6451 1291.4582 1313.3202 1345.5642 1360.0764 1368.9062 1379.9267 1386.8163 1404.9358 1424.3415 1448.5823 1468.4323 1472.8585 1475.8178 1476.2379 1476.4135 1486.9904 1513.0317 1572.9844 1614.0849 1654.7395 2967.5608 2974.8221 2988.3121 3012.4407 3012.8575 3030.0856 3049.0856 3072.9606 3075.2821 3101.4223 3105.5286 3138.0285 3249.2664 3587.8953 3.3434 5.6679 1.7009 2.6814 2.3595 1.5084 3.0193 7.0092 4.2006 1.1406 3.9905 3.1309 4.9048 3.4897 4.2466 4.4031 7.9216 4.6877 5.5099 9.3674 7.8667 4.1937 3.0442 3.9010 1.7076 9.5049 1.2402 9.8197 1.8947 1.6392 1.4397 1.9339 2.5686 2.9069 2.9691 2.3057 3.7616 3.3138 2.5132 2.2339 2.3316 2.4194 1.3081 2.1773 2.4366 2.2291 2.4003 2.4724 1.2911 3.9738 1.0974 1.5016 1.4473 2.1060 1.6174 3.7458 1.2259 3.1568 1.2446 1.1113 1.0705 1.0433 1.0555 1.0621 1.0777 1.0815 4.5606 9.2292 9.9889 10.5667 1.0585 1.0365 1.0588 1.1004 1.0326 1.0590 1.1033 1.1011 1.0994 1.1064 1.1022 1.1026 1.0993 1.0827 0.0004 0.0068 0.0034 0.0149 0.0145 0.0103 0.0252 0.1174 0.0917 0.0342 0.1294 0.1455 0.2459 0.1901 0.2970 0.3147 0.7273 0.5147 0.6800 1.3013 1.5452 0.8995 0.7727 1.0049 0.4736 2.7879 0.3941 3.2016 0.6346 0.6192 0.5560 0.9213 1.2259 1.4439 1.5686 1.3045 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