Gaussian 09 GINC-KIMIK2109 CBGUSER 000005299 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2805.inp" -scrdir="/scratch/" chk=000005299.chk nprocshared=8 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 000005299 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 18 18 18 11 27 12 28 14 29 15 30 16 17 10 13 17 25 10 17 18 12 13 19 14 20 16 21 15 22 23 24 26 31 32 33 1.4347 0.9725 1.4343 0.9725 1.4286 0.9726 1.4243 0.9725 1.2285 1.2353 1.2357 1.4414 1.3951 1.0139 1.4911 1.4038 1.4575 1.5421 1.5345 1.0957 1.5379 1.0963 1.517 1.0957 1.5283 1.0956 1.093 1.0947 1.1036 1.0942 1.0942 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 15 13 13 17 10 10 17 7 1 1 1 12 12 13 2 2 2 11 11 14 8 8 8 11 11 16 3 3 3 12 12 15 4 4 4 14 14 23 5 5 13 6 6 8 9 9 9 31 31 32 1 2 3 4 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 27 28 29 30 17 25 25 17 18 18 9 12 13 19 13 19 19 11 14 20 14 20 20 11 16 21 16 21 21 12 15 22 15 22 22 14 23 24 23 24 24 13 26 26 8 9 9 31 32 33 32 33 33 107.3977 107.3692 107.4873 107.035 122.1198 117.5078 120.3246 120.167 118.4672 121.3655 113.6074 107.7913 108.2386 104.8404 115.1786 110.5466 109.6896 107.1943 109.0443 104.6846 115.5764 110.2515 109.4986 113.3555 106.7754 108.2624 111.588 109.9316 106.6334 110.1303 107.3796 106.8697 112.044 110.3064 109.9382 108.8783 107.6668 107.3271 111.9263 111.3083 109.5567 123.3256 120.8786 115.6961 121.7713 122.722 115.5066 109.106 109.0972 111.2662 110.0283 108.6639 108.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 25 25 25 13 13 25 25 17 18 10 10 18 18 10 10 10 17 17 17 1 1 1 13 13 13 19 19 19 1 1 1 12 12 12 19 19 19 2 2 2 11 11 11 20 20 20 8 8 11 11 21 21 3 3 3 12 12 12 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 14 14 14 15 15 15 13 13 13 13 13 13 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 12 13 19 11 14 20 12 15 22 14 23 24 11 16 21 11 16 21 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 2 14 20 2 14 20 2 14 20 8 16 21 8 16 21 8 16 21 3 15 22 3 15 22 3 15 22 5 26 5 26 5 26 4 23 24 4 23 24 4 23 24 56.0438 -178.7733 -61.7533 179.822 -54.3824 62.7144 179.8314 -57.9205 60.0036 -179.7522 58.7081 -59.156 93.2088 -143.5098 -29.0343 -84.2825 38.999 153.4744 0.0066 179.9099 177.4288 -2.668 -179.9893 -0.2015 179.7851 -0.1171 0.0037 -179.8986 60.0926 -60.1386 179.9761 -120.1223 119.6465 -0.2389 -53.145 -174.9328 60.2465 -174.0796 64.1327 -60.6881 60.9054 -60.8823 174.2969 55.6005 -64.9942 176.9106 176.2912 55.6965 -62.3987 -58.2495 -178.8441 63.0607 54.4012 -65.0479 172.1241 175.1928 55.7437 -67.0842 -59.5979 -179.047 58.1251 -36.6676 146.9418 87.7049 -88.6857 -152.2398 31.3695 57.5538 176.461 -60.5605 178.6047 -62.4882 60.4904 -58.3591 60.548 -176.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8358 LenP2D= 26990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.46D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00349 0.00414 0.00476 0.00563 0.00726 0.00812 0.01040 0.01060 0.01280 0.01290 0.01418 0.01561 0.01639 0.01861 0.03801 0.03866 0.03916 0.04176 0.04593 0.04637 0.04910 0.05084 0.05203 0.05454 0.05828 0.05965 0.06171 0.06776 0.07527 0.07592 0.07817 0.08004 0.08029 0.11043 0.13280 0.14947 0.15745 0.15801 0.15920 0.16013 0.16045 0.16070 0.16121 0.16551 0.16769 0.17115 0.17390 0.17484 0.18528 0.18742 0.18884 0.20510 0.21672 0.21920 0.23381 0.24788 0.24974 0.27103 0.27423 0.27779 0.28604 0.29180 0.30043 0.30388 0.32754 0.33266 0.34110 0.34122 0.34198 0.34234 0.34310 0.34332 0.34394 0.34478 0.34963 0.37145 0.39744 0.40719 0.41162 0.41248 0.42499 0.45021 0.45418 0.46246 0.51760 0.52533 0.52643 0.52844 0.53109 0.83968 0.89102 0.91810 RFO step: Lambda=-2.54141086D-07. 1 2 3 0.00193604 0.00000281 0.00000000 0.00000162 0.00000005 0.00000005 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 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.77328 1.88135 2.77817 1.88473 2.79042 1.88380 2.79981 1.86491 2.36178 2.39842 2.41131 2.76016 2.57675 1.94504 2.64920 2.73695 2.78192 2.91657 2.93427 2.09257 2.91821 2.10110 2.90515 2.10022 2.90572 2.09638 2.08892 2.09540 2.10232 2.08548 2.08538 2.07620 1.86066 1.84138 1.84582 1.92871 2.11280 2.05957 2.10821 2.03615 2.12960 2.11743 1.98511 1.90121 1.84561 1.92053 1.98971 1.90001 1.90589 1.81522 1.90503 1.90192 2.03195 1.92709 1.87925 1.98093 1.88804 1.90700 1.90458 1.89113 1.89033 1.80969 1.90378 1.90616 2.00853 1.92866 1.90330 1.80369 1.94433 1.92528 1.93283 1.92607 1.92839 2.14279 2.12933 2.01090 2.18178 2.09398 2.00742 1.91860 1.91851 1.87629 1.88695 1.93290 1.93086 0.75421 2.89961 -1.32742 -2.90714 -0.72729 1.32062 -2.80437 -0.65616 1.42250 3.06743 0.99149 -1.15681 1.27735 -2.88964 -0.83524 -1.94120 0.17500 2.22940 -0.03058 3.10917 -3.09307 0.04668 -3.13876 -0.00251 3.12169 -0.01815 -0.01460 3.12874 1.04763 -1.02744 -3.13024 -2.09955 2.10857 0.00577 -0.88980 -2.98589 1.14814 -2.94623 1.24087 -0.90828 1.20456 -0.89153 -3.04068 1.43833 -0.66858 -2.72338 -2.75677 1.41951 -0.63529 -0.62761 -2.73451 1.49387 0.87621 -1.20143 2.91683 2.92344 0.84580 -1.31913 -1.18597 3.01958 0.85465 0.06665 -3.09429 2.22946 -0.93148 -1.99841 1.12383 0.82391 2.90778 -1.23449 2.84842 -1.35089 0.79002 -1.25653 0.82735 2.96826 -0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00004 -0.00007 0.00005 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00018 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00005 -0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 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-0.00462 -0.00497 -0.00064 -0.00119 -0.00078 -0.00088 -0.00143 -0.00102 -0.00018 -0.00057 0.00007 -0.00032 -0.00038 -0.00010 0.00062 0.00099 0.00035 0.00071 0.00221 0.00225 0.00211 0.00250 0.00254 0.00240 0.00201 0.00177 0.00190 0.00215 0.00190 0.00203 0.00206 0.00182 0.00195 0.00094 0.00139 0.00117 0.00077 0.00122 0.00100 0.00084 0.00129 0.00107 -0.00036 -0.00045 -0.00047 -0.00022 -0.00031 -0.00032 -0.00027 -0.00036 -0.00038 0.00086 0.00141 0.00062 0.00117 0.00060 0.00115 -0.00179 -0.00156 -0.00134 -0.00158 -0.00134 -0.00112 -0.00147 -0.00123 -0.00101 2.77319 1.88139 2.77819 1.88466 2.79057 1.88371 2.79985 1.86490 2.36181 2.39843 2.41145 2.76020 2.57667 1.94505 2.64886 2.73698 2.78196 2.91657 2.93439 2.09259 2.91819 2.10111 2.90483 2.10022 2.90541 2.09637 2.08890 2.09539 2.10228 2.08548 2.08534 2.07622 1.86063 1.84142 1.84607 1.92865 2.11279 2.05959 2.10818 2.03613 2.12962 2.11742 1.98523 1.90111 1.84558 1.92059 1.98966 1.90005 1.90596 1.81513 1.90516 1.90188 2.03220 1.92704 1.87905 1.98102 1.88784 1.90715 1.90421 1.89111 1.89070 1.80977 1.90367 1.90603 2.00884 1.92868 1.90313 1.80341 1.94472 1.92501 1.93270 1.92612 1.92860 2.14271 2.12949 2.01082 2.18181 2.09394 2.00743 1.91873 1.91831 1.87623 1.88696 1.93278 1.93110 0.75340 2.89866 -1.32826 -2.90712 -0.72695 1.32077 -2.80585 -0.65728 1.42102 3.06268 0.98687 -1.16177 1.27670 -2.89083 -0.83602 -1.94209 0.17356 2.22837 -0.03076 3.10861 -3.09301 0.04636 -3.13914 -0.00261 3.12232 -0.01717 -0.01425 3.12945 1.04984 -1.02519 -3.12813 -2.09705 2.11110 0.00817 -0.88779 -2.98413 1.15004 -2.94408 1.24277 -0.90625 1.20662 -0.88971 -3.03874 1.43926 -0.66718 -2.72221 -2.75600 1.42074 -0.63429 -0.62677 -2.73322 1.49494 0.87585 -1.20188 2.91636 2.92322 0.84549 -1.31946 -1.18624 3.01922 0.85427 0.06751 -3.09288 2.23008 -0.93031 -1.99782 1.12498 0.82211 2.90623 -1.23583 2.84684 -1.35223 0.78890 -1.25799 0.82612 2.96724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000026 0.008203 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.445120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 18 18 18 11 27 12 28 14 29 15 30 16 17 10 13 17 25 10 17 18 12 13 19 14 20 16 21 15 22 23 24 26 31 32 33 1.4676 0.9956 1.4701 0.9974 1.4766 0.9969 1.4816 0.9869 1.2498 1.2692 1.276 1.4606 1.3636 1.0293 1.4019 1.4483 1.4721 1.5434 1.5527 1.1073 1.5442 1.1119 1.5373 1.1114 1.5376 1.1094 1.1054 1.1088 1.1125 1.1036 1.1035 1.0987 -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 = -0.0001|-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 = -0.0001|-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 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 11 12 14 15 13 13 17 10 10 17 7 1 1 1 12 12 13 2 2 2 11 11 14 8 8 8 11 11 16 3 3 3 12 12 15 4 4 4 14 14 23 5 5 13 6 6 8 9 9 9 31 31 32 1 2 3 4 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 27 28 29 30 17 25 25 17 18 18 9 12 13 19 13 19 19 11 14 20 14 20 20 11 16 21 16 21 21 12 15 22 15 22 22 14 23 24 23 24 24 13 26 26 8 9 9 31 32 33 32 33 33 106.6078 105.5035 105.7578 110.507 121.0544 118.0048 120.7914 116.6626 122.0171 121.3196 113.7384 108.9312 105.7456 110.0381 114.0022 108.8624 109.1996 104.0046 109.1504 108.9718 116.4224 110.414 107.6732 113.4988 108.1767 109.2632 109.1241 108.3538 108.3079 103.6876 109.0784 109.2152 115.0802 110.5041 109.0513 103.3441 111.4019 110.3107 110.7431 110.3557 110.4885 122.7726 122.0016 115.2162 125.0067 119.9763 115.0169 109.9278 109.9224 107.5035 108.1145 110.7468 110.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 27 27 27 28 28 28 29 29 29 30 30 30 17 17 17 25 25 25 13 13 25 25 17 18 10 10 18 18 10 10 10 17 17 17 1 1 1 13 13 13 19 19 19 1 1 1 12 12 12 19 19 19 2 2 2 11 11 11 20 20 20 8 8 11 11 21 21 3 3 3 12 12 12 22 22 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 14 14 14 15 15 15 13 13 13 13 13 13 17 17 17 17 10 10 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 12 13 19 11 14 20 12 15 22 14 23 24 11 16 21 11 16 21 6 9 6 9 7 7 6 8 6 8 31 32 33 31 32 33 2 14 20 2 14 20 2 14 20 8 16 21 8 16 21 8 16 21 3 15 22 3 15 22 3 15 22 5 26 5 26 5 26 4 23 24 4 23 24 4 23 43.213 166.1353 -76.0555 -166.5669 -41.6704 75.666 -160.6788 -37.5951 81.503 175.7508 56.8082 -66.2802 73.1865 -165.5643 -47.8557 -111.2227 10.0265 127.7351 -1.7519 178.1424 -177.2199 2.6744 -179.8379 -0.1439 178.8599 -1.0402 -0.8363 179.2636 60.025 -58.8678 -179.3493 -120.2952 120.812 0.3305 -50.982 -171.0792 65.7835 -168.8063 71.0965 -52.0408 69.0163 -51.0809 -174.2182 82.41 -38.3067 -156.0383 -157.9512 81.3322 -36.3995 -35.9593 -156.676 85.5924 50.2031 -68.8368 167.1218 167.5006 48.4607 -75.5807 -67.9509 173.0092 48.9678 3.8186 -177.29 127.7388 -53.3698 -114.5007 64.3907 47.2063 166.6037 -70.7313 163.2025 -77.4001 45.2649 -71.9937 47.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 250.10149999999987 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698138 0.000000 4.830903 2.785316 0.000000 5.724243 4.246018 2.745942 0.000000 3.130307 4.945819 5.808177 6.896181 0.000000 4.435893 5.690074 6.208996 5.129915 4.853874 0.000000 5.933106 8.418447 9.858397 9.504009 5.654961 4.601488 0.000000 2.845744 4.877641 5.921373 5.903538 2.736317 2.299391 3.982989 0.000000 4.768769 6.862803 7.963614 7.315174 4.812048 2.317609 2.286029 2.367203 0.000000 4.812423 7.265933 8.642568 8.393253 4.530933 3.657651 1.235692 2.753998 1.491066 0.000000 1.434676 2.396508 3.836344 4.397544 3.251336 3.556307 6.187420 2.487201 4.551231 4.993446 0.000000 2.405945 1.434320 2.432750 3.778291 3.886646 4.744527 7.697922 3.874757 6.025361 6.488892 1.542149 0.000000 2.406468 3.801391 4.534970 4.838551 2.420451 2.817112 5.420356 1.441420 3.720174 4.187871 1.534517 2.597410 0.000000 3.815559 2.421113 1.428636 2.402740 4.841746 4.794191 8.477621 4.559592 6.543087 7.269802 2.605948 1.537862 3.216400 0.000000 4.341977 2.979634 2.383509 1.424340 5.855030 4.428669 8.497128 4.848151 6.412432 7.362203 3.071862 2.542639 3.775823 1.528313 0.000000 2.946481 4.305704 4.803970 5.719685 1.228545 4.125921 5.965861 2.375148 4.653230 4.761599 2.523718 3.045381 1.517034 3.757812 4.756858 0.000000 3.903227 5.701333 6.590573 5.972130 4.079410 1.235299 3.570260 1.395129 1.403776 2.509491 3.370435 4.763379 2.482439 5.166935 5.073630 3.624260 0.000000 6.052433 7.961340 8.943859 7.897061 6.237858 2.837581 2.684779 3.728713 1.457489 2.533633 5.733952 7.172400 4.972417 7.516204 7.147705 6.000173 2.494938 0.000000 2.015945 2.662471 4.153554 4.108953 4.202960 3.155282 6.116141 2.739487 4.336746 4.992361 1.095675 2.182839 2.165228 2.881505 2.761608 3.467645 3.187428 5.329367 0.000000 2.664383 2.014023 2.683726 4.563670 3.420266 5.407089 7.986144 4.179218 6.484944 6.766631 2.179546 1.096272 2.866307 2.166169 3.484173 2.727339 5.270917 7.738061 3.086879 0.000000 3.358094 4.178167 4.278183 4.151763 3.215854 2.468659 5.909380 2.065975 3.954675 4.714834 2.168366 2.872557 1.095750 2.924712 3.332893 2.110381 2.590846 5.004771 2.519560 3.256693 0.000000 4.216708 3.368556 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9.982934 6.392781 7.829507 8.804499 4.521643 3.217482 5.280523 1.993405 2.425918 6.135451 6.438122 8.386667 4.582481 3.598238 4.744720 2.486620 3.425839 2.834150 7.326742 5.760349 5.412928 2.828745 0.000000 6.436268 4.917160 3.566934 0.986869 8.137032 4.469092 9.003116 6.236053 6.770803 8.031881 5.126089 4.580837 5.710789 3.257762 2.047797 7.051084 5.661389 6.824812 4.586726 5.403260 5.152906 3.572247 2.418265 2.460957 7.262525 7.129982 6.417169 4.709543 2.914939 0.000000 6.616261 7.982051 8.832955 7.574850 6.780131 3.613453 2.699694 4.361474 2.119560 2.823650 6.059202 7.344692 5.654843 7.425170 6.619285 6.779963 3.266237 1.103588 5.330693 8.102283 5.941507 7.427158 5.598816 6.717523 4.527625 7.788109 7.254204 8.736974 9.008832 7.370549 0.000000 7.181474 8.535982 8.986299 7.692350 6.615590 3.610684 2.686530 4.369870 2.119451 2.815934 6.437882 7.625530 5.650767 7.540684 6.886047 6.687089 3.269187 1.103533 5.898041 8.238795 5.690330 7.278332 5.789872 7.258809 4.522077 7.705218 7.946267 9.236289 9.131538 7.544134 1.786894 0.000000 6.313859 7.227048 7.585017 6.088373 6.520362 2.341741 3.764707 3.910923 2.084988 3.388632 5.394072 6.434803 4.945113 6.196681 5.321866 6.265312 2.562455 1.098680 4.663188 7.203133 4.918363 6.083187 4.239829 5.625964 4.429407 7.167034 6.938788 7.850411 7.645352 5.862400 1.812188 1.810870 0.000000 0.5845112 0.2293416 0.1817758 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8419 LenP2D= 27243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.97D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1002.92202658023 -1002.20196967135 0.720056908885 -1002.67403408778 -0.472064416434 -1001.01098014511 1.663053942671 -1003.26507895005 -2.254098804937 -1003.18562953413 0.079449415919 -1003.35293240834 -0.167302874213 -1003.36520128081 -0.012268872462 -1003.36961841613 -0.004417135321 -1003.37006145218 -0.000443036054 -1003.37010704751 -0.000045595328 -1003.37011242521 -0.000005377702 -1003.37046099425 -0.000348569042 -1003.37045778029 0.000003213966 -1003.37046158510 -0.000003804817 -1003.37046150328 0.000000081828 -1003.37046162464 -0.000000121366 -1003.37046163060 -0.000000005961 -1003.37046163085 -0.000000000244 -1003.37046163093 -0.000000000077 -1003.37046163091 0.000000000015 -1003.37046163 21 1.000049313727e+03 -5.221780580611e+03 1.784679346440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05768003e+00 -1.76722206e+00 5.29933263e-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 31 32 33 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019512801 0.017910569 -0.007416166 0.010858476 -0.004041513 0.028245467 -0.016273353 0.028875844 0.009355424 -0.019045343 -0.006603203 -0.027263933 0.021343419 0.025092886 -0.000261138 -0.017261077 -0.043396215 -0.006115245 0.027556111 -0.005217999 0.005621727 0.019965944 -0.014821119 0.008480557 0.026278283 0.010993963 0.005649967 -0.044110140 -0.006468924 -0.009645125 -0.011100441 -0.002316980 0.010190131 -0.007901039 -0.003685309 -0.016495490 0.003745509 -0.004395533 -0.011699158 0.015864478 -0.015675840 0.001111272 0.016528520 0.004835192 0.011181494 -0.021318623 -0.006976754 0.001851572 -0.014625090 0.052785633 0.001571374 0.000775829 -0.002940971 0.000110976 -0.002290695 -0.015221714 -0.004001562 0.004794032 0.005711060 -0.013511055 -0.003425240 -0.007915147 0.000858457 0.011519138 -0.002794845 -0.007828888 0.013356608 0.003571576 0.002951835 0.001068647 0.010492673 0.010865995 0.005173101 0.008302205 0.002815373 -0.007258070 -0.001571930 -0.006703596 -0.010903892 0.003490337 0.013245767 -0.017072621 0.001191665 -0.000188450 -0.009720104 -0.012599189 -0.005032583 -0.003047083 -0.015195763 0.000756656 0.006263950 -0.000951330 0.004604098 0.007584324 -0.000721095 -0.001781257 -0.006836361 0.000257771 -0.001524495 0.052785633 0.014085393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.40486399835 -1003.40489300501 -0.000029006667 -1003.40488655362 0.000006451393 -1003.40489352263 -0.000006969006 -1003.40489372866 -0.000000206033 -1003.40489375336 -0.000000024701 -1003.40489376166 -0.000000008293 -1003.40489376199 -0.000000000335 -1003.40489376204 -0.000000000046 -1003.40489376203 0.000000000005 -1003.40489376 10 9.991240249484e+02 -5.230460792675e+03 1.789518178062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V -18.809805 -18.793434 -18.788419 -18.777514 -18.776881 -18.771107 -18.771074 -14.138025 -14.096469 -14.051349 -10.062813 -10.015163 -9.980766 -9.980081 -9.976682 -9.975102 -9.959798 -9.949572 -1.074238 -0.998002 -0.987606 -0.970911 -0.955510 -0.937996 -0.923747 -0.899831 -0.874028 -0.748124 -0.713385 -0.698936 -0.658784 -0.632941 -0.604373 -0.562632 -0.560117 -0.538101 -0.499932 -0.494245 -0.487765 -0.479886 -0.466388 -0.461611 -0.455255 -0.442285 -0.438803 -0.421419 -0.416294 -0.406367 -0.396114 -0.385981 -0.383107 -0.380786 -0.376118 -0.373922 -0.366229 -0.355307 -0.344184 -0.318214 -0.312310 -0.309468 -0.299319 -0.264668 -0.261360 -0.253706 -0.248169 -0.242509 -0.239785 -0.235486 -0.227436 -0.212630 -0.129116 -0.095505 -0.025051 -0.001806 0.029008 0.051234 0.054154 0.066393 0.071311 0.076319 0.078738 0.089592 0.095768 0.105534 0.112798 0.115951 0.119750 0.128630 0.134600 0.140913 0.145696 0.150724 0.161145 0.165670 0.179463 0.185585 0.194298 0.195773 0.200636 0.209853 0.216491 0.225928 0.233808 0.249821 0.264904 0.280734 0.283276 0.287511 0.301023 0.303635 0.311382 0.327446 0.341842 0.356009 0.363034 0.376110 0.377921 0.394377 0.395905 0.400359 0.404594 0.422564 0.427399 0.441969 0.451581 0.466797 0.479892 0.488824 0.495973 0.512062 0.537933 0.562601 0.577232 0.595259 0.597351 0.599582 0.610842 0.620625 0.625986 0.643468 0.662281 0.688102 0.704629 0.710156 0.718215 0.740049 0.752236 0.759230 0.770074 0.774446 0.792176 0.810876 0.826992 0.834592 0.842989 0.856712 0.872507 0.890406 0.898768 0.924846 0.936334 0.947234 0.952890 0.967379 0.975185 1.001162 1.011639 1.026710 1.047983 1.053559 1.073964 1.097541 1.107042 1.129709 1.149345 1.159207 1.186744 1.225926 1.254805 1.274824 1.310576 1.320743 1.383082 1.414294 1.517770 1.610681 1.633795 1.667214 1.674272 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85947 0.94195 0.93236 1.19904 1.09513 1.14705 0.42969 0.37153 0.35885 1.13231 0.85952 0.93729 0.92813 1.04846 1.32143 1.07835 0.29406 0.51772 0.37708 1.13232 0.85952 0.93900 0.92481 0.98497 1.12030 1.33819 0.28897 0.37403 0.53508 1.13231 0.85958 0.93733 0.91533 1.19652 0.97995 1.26930 0.46778 0.23973 0.50398 1.13258 0.85911 0.98283 0.86229 1.15158 1.22795 0.97695 0.26475 0.37146 0.35399 1.13249 0.85923 0.96811 0.86404 1.17480 1.13636 1.07710 0.36112 0.31966 0.41349 1.13274 0.85886 0.99229 0.93124 0.94683 1.36765 0.97813 0.20943 0.45325 0.36154 1.15907 0.83120 0.82013 0.71979 0.98262 0.98141 1.17323 0.16567 0.12941 0.44894 1.15941 0.83074 0.84725 0.71753 0.95526 0.94262 1.11772 0.11568 0.07063 0.40847 1.16046 0.82964 0.95793 0.85444 0.87875 1.02969 0.78644 0.00911 0.20725 0.23197 1.17444 0.81401 0.74274 0.57275 0.88583 0.81739 0.84478 0.04504 0.05471 0.13074 1.17443 0.81401 0.74020 0.57535 0.86143 0.91646 0.77554 0.07423 0.17452 0.01598 1.17430 0.81404 0.73433 0.58442 0.79883 0.91417 0.91090 -0.02458 0.07477 0.11975 1.17444 0.81407 0.74568 0.53593 0.70935 0.89547 0.94384 0.02154 0.02800 0.21528 1.17438 0.81419 0.73995 0.65324 0.89712 0.77303 0.92363 0.18106 0.07439 0.17470 1.17468 0.81388 0.80153 0.46545 0.92156 0.87402 0.66079 0.10602 0.09933 0.15195 1.17446 0.81443 0.79676 0.11355 0.83669 0.87843 0.78785 0.02091 0.08695 0.15197 1.17421 0.81440 0.73468 0.70212 0.96609 0.77517 0.96094 0.17874 0.10850 0.21108 0.51550 0.21463 0.51541 0.25839 0.50576 0.24002 0.51597 0.26198 0.50799 0.21102 0.51177 0.26708 0.46765 0.14542 0.51047 0.29703 0.47072 0.14965 0.46492 0.15269 0.46629 0.14837 0.48326 0.14930 0.50530 0.23623 0.50525 0.23590 0.50197 0.22702 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 31 32 33 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.467394 -0.494348 -0.497204 -0.501812 -0.183504 -0.306384 -0.231956 -0.411477 -0.165313 0.054319 -0.082434 -0.122142 -0.100933 -0.083601 -0.405704 -0.069215 0.337995 -0.625925 0.269869 0.226200 0.254226 0.222051 0.280992 0.221146 0.386930 0.192498 0.379638 0.382381 0.385337 0.367440 0.258465 0.258848 0.271011 0.00000 -1.22139442e+00 -1.96377455e+00 8.53646419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1045 -4.9914 0.2170 5.8821 -120.4697 -104.6390 -104.8384 -8.3335 -1.5311 -4.1044 -10.4873 5.3433 5.1440 -8.3335 -1.5311 -4.1044 -63.7173 -73.7713 4.2967 -22.0110 -51.6909 15.1740 6.8178 0.6972 22.7822 14.5027 -5523.6555 -1696.9611 -435.9952 -67.5661 -54.4933 16.0321 50.0794 75.2770 63.3318 -971.0453 -865.6782 -384.8897 -1.0293 22.4947 -25.1766 0 -1003.4048938 5.634E-9 3.906E-5 -7.7970604,3.972646,3.8244144,-6.1957533,-1.1383636,-3.0515546 C01 [X(C8H15N3O7)] -1.2213944 -1.9637745 0.0853646 @ -0.000058531 -0.000014814 -0.000006800 -0.000007342 0.000023469 0.000016338 -0.000032934 -0.000093975 0.000006789 -0.000095005 0.000018157 0.000075514 -0.000023051 -0.000027857 0.000046774 0.000046051 0.000052646 0.000002123 0.000065812 0.000062495 0.000014815 0.000020985 0.000111004 0.000027041 -0.000058735 0.000083468 -0.000038317 -0.000028023 -0.000123559 -0.000016227 0.000043294 0.000053486 -0.000040278 0.000050406 -0.000036032 0.000023005 0.000006140 -0.000017050 -0.000012014 0.000046383 -0.000006225 0.000021604 0.000053246 0.000011585 -0.000058337 0.000039140 -0.000004944 -0.000075886 -0.000046425 -0.000112358 0.000034458 0.000029141 -0.000011668 -0.000042100 -0.000018988 -0.000015819 0.000017194 0.000012314 0.000004650 0.000002415 -0.000011879 0.000020149 -0.000001898 -0.000005060 0.000000044 0.000011410 -0.000003263 0.000023669 0.000001507 -0.000029860 0.000005034 -0.000009400 0.000008172 -0.000021268 -0.000007684 -0.000015042 -0.000010366 0.000058181 0.000029111 -0.000000748 0.000014353 -0.000012088 -0.000004275 0.000002978 -0.000022083 0.000020956 -0.000019354 0.000037374 -0.000005582 -0.000057004 -0.000017210 -0.000016413 -0.000003858 0.000007460 0.000030714 0.000009869 -0.000009511 0.000001430 0.000002789 250.10149999999987 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005299 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H15N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.10149999999987 0 1 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4466.inp" -scrdir="/scratch/" chk=000005299-Freq.chk nprocshared=8 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 000005299 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000049 0.032650 0.011196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.197444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.4136529601 210 492 210 70 70 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 33 33 33 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 0 0 0 250.10149999999987 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.666546 0.000000 4.788289 2.661110 0.000000 5.838596 4.212171 2.621529 0.000000 3.373935 5.494485 6.583934 7.494105 0.000000 4.419860 5.108364 5.388053 4.363841 4.904917 0.000000 6.429267 8.483665 9.579577 8.941992 5.461102 4.595410 0.000000 3.115699 4.891347 5.844357 5.838606 2.691876 2.335752 3.928760 0.000000 5.100080 6.696005 7.505905 6.707720 4.744978 2.354867 2.243605 2.372181 0.000000 5.255492 7.286483 8.361591 7.882087 4.343423 3.589570 1.276012 2.654192 1.401899 0.000000 1.467558 2.375195 3.807797 4.521628 3.543465 3.254201 6.223306 2.520523 4.491476 4.987943 0.000000 2.450600 1.470144 2.375770 3.783777 4.480939 4.156280 7.679389 3.862237 5.820350 6.431848 1.543384 0.000000 2.408632 3.797558 4.621320 5.117997 2.450614 2.853194 5.384119 1.460614 3.744478 4.108278 1.552749 2.596673 0.000000 3.867647 2.456736 1.476625 2.368765 5.468156 3.946339 8.118190 4.423123 6.037131 6.905448 2.624474 1.544249 3.293255 0.000000 4.409804 3.105653 2.455413 1.481594 6.254405 3.356316 7.795510 4.557006 5.609147 6.688142 3.099613 2.600400 3.843239 1.537640 0.000000 2.628752 4.371408 5.335145 6.354800 1.249798 4.323768 5.947398 2.428529 4.762850 4.718298 2.517648 3.268848 1.537341 4.249726 5.136275 0.000000 4.043159 5.391655 6.079371 5.464585 4.023498 1.269190 3.555982 1.363556 1.448330 2.425947 3.189950 4.422340 2.459157 4.607032 4.306282 3.713640 0.000000 6.317161 7.612491 8.220158 6.968208 6.199505 2.852144 2.697248 3.741813 1.472130 2.514121 5.592035 6.807575 5.000553 6.783399 6.064416 6.151720 2.545867 0.000000 2.119806 2.675257 4.051370 4.164825 4.336872 2.682258 5.916764 2.620430 4.053681 4.756236 1.107339 2.171011 2.183604 2.808980 2.686324 3.442689 2.823926 4.956015 0.000000 2.760684 2.111956 2.649106 4.520472 4.176582 4.886175 8.137346 4.228095 6.401533 6.865659 2.194390 1.111853 2.801352 2.159497 3.522726 2.954766 5.009874 7.502285 3.097901 0.000000 3.335469 4.067674 4.195240 4.524347 3.115467 2.712430 5.870012 2.107053 4.049945 4.623360 2.175549 2.666440 1.111391 2.847539 3.463506 2.161486 2.687905 5.139228 2.678702 2.810619 0.000000 4.342291 3.413895 2.118808 2.695996 5.202965 3.826060 7.960465 4.275372 5.892353 6.747946 3.022771 2.194427 3.145454 1.109357 2.169931 4.027342 4.465560 6.653562 3.335971 2.431312 2.371707 0.000000 4.382800 3.752011 3.411692 2.147630 5.853712 2.297316 6.820172 3.826301 4.600813 5.753958 2.991660 3.011604 3.407170 2.188668 1.105407 4.856168 3.352484 4.992645 2.416652 3.921481 3.010939 2.439411 0.000000 4.248537 2.731887 2.803489 2.136620 6.625747 3.829056 8.006061 4.909994 5.898650 6.933627 3.180384 2.763320 4.269084 2.186325 1.108839 5.531237 4.679930 6.331339 2.586764 3.811010 4.152666 3.090497 1.819203 0.000000 3.408708 5.568245 6.718194 6.857861 2.257037 3.248923 3.469417 1.029272 2.539807 2.237793 3.218624 4.610469 2.145832 5.339192 5.556767 2.493660 2.087008 4.010258 3.427150 4.841754 2.903842 5.179925 4.849660 5.855111 0.000000 2.825396 4.057156 4.883913 6.329177 2.067198 5.069465 7.057726 3.437285 5.798615 5.823372 2.784551 3.009584 2.249078 4.054289 5.207620 1.112497 4.647260 7.147830 3.856668 2.346666 2.603815 3.854203 5.151538 5.602009 3.597498 0.000000 0.995566 2.110157 4.584793 5.816464 4.298369 5.042693 7.271217 4.033567 5.899683 6.128934 1.995011 2.467098 3.261311 3.915923 4.437881 3.501106 4.828922 7.022719 2.461200 2.842996 4.060240 4.594552 4.621675 4.077557 4.380613 3.472631 0.000000 3.638383 0.997356 2.078255 3.955508 6.277771 5.708240 9.359480 5.709403 7.484384 8.155208 3.227836 1.984917 4.543052 2.447385 3.162090 5.101966 6.137465 8.329120 3.488372 2.435426 4.622452 3.441088 4.029526 2.819332 6.439013 4.656545 3.068620 0.000000 5.609038 3.454782 0.996866 2.017788 7.374176 5.583174 9.982934 6.392782 7.829507 8.804499 4.521643 3.217482 5.280523 1.993406 2.425918 6.135451 6.438123 8.386667 4.582481 3.598238 4.744720 2.486620 3.425839 2.834150 7.326742 5.760349 5.412928 2.828745 0.000000 6.436268 4.917160 3.566934 0.986870 8.137033 4.469092 9.003116 6.236054 6.770803 8.031881 5.126090 4.580837 5.710790 3.257762 2.047797 7.051084 5.661389 6.824812 4.586727 5.403260 5.152907 3.572247 2.418265 2.460957 7.262526 7.129983 6.417170 4.709543 2.914939 0.000000 6.616260 7.982051 8.832956 7.574851 6.780131 3.613454 2.699694 4.361474 2.119560 2.823649 6.059202 7.344692 5.654844 7.425170 6.619285 6.779963 3.266236 1.103588 5.330693 8.102283 5.941508 7.427159 5.598817 6.717524 4.527625 7.788109 7.254204 8.736974 9.008832 7.370550 0.000000 7.181474 8.535982 8.986300 7.692350 6.615591 3.610685 2.686530 4.369870 2.119451 2.815934 6.437882 7.625530 5.650767 7.540685 6.886048 6.687089 3.269187 1.103534 5.898042 8.238795 5.690331 7.278333 5.789872 7.258810 4.522078 7.705219 7.946267 9.236290 9.131538 7.544135 1.786894 0.000000 6.313859 7.227047 7.585017 6.088373 6.520362 2.341741 3.764707 3.910923 2.084988 3.388632 5.394072 6.434803 4.945112 6.196680 5.321865 6.265311 2.562454 1.098680 4.663188 7.203132 4.918363 6.083187 4.239828 5.625964 4.429407 7.167034 6.938787 7.850411 7.645351 5.862399 1.812189 1.810870 0.000000 C8H15N3O7 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 0 0 0 250.10149999999987 AuxInfo=1/0/N:18,16,15,13,14,11,12,17,8,10,9,5,4,3,1,2,6,7/CRV:2.3,8.3,10.2,12.1,17.1,18.1/rA:33OOOOO1O1O1NNN2CCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s1;s2s11;s8s11;s3s12;s4s14;s5s13;s6s8s9;s9;s11;s12;s13;s14;s15;s15;s8;s16;s1;s2;s3;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5845112 0.2293416 0.1817758 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= 9591 NPrTT= 49251 LenC2= 8419 LenP2D= 27243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.97D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1002.97065300299 -1002.43676643238 0.533886570609 -1003.04395772543 -0.607191293052 -1003.33880181590 -0.294844090474 -1003.28861134165 0.050190474252 -1003.39276556900 -0.104154227346 -1003.40342376345 -0.010658194455 -1003.40461746291 -0.001193699456 -1003.40487430415 -0.000256841246 -1003.40488375154 -0.000009447389 -1003.40490264948 -0.000018897939 -1003.40490129116 0.000001358320 -1003.40490304321 -0.000001752046 -1003.40490305139 -0.000000008185 -1003.40490313001 -0.000000078613 -1003.40490315359 -0.000000023581 -1003.40490315456 -0.000000000973 -1003.40490315467 -0.000000000106 -1003.40490315466 0.000000000004 -1003.40490315 19 9.991240285269e+02 -5.230460568823e+03 1.789517984181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 2818572288 MDV= 2572984995 LenX= 2572984995 LenY= 2572940454 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139758. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.80D-15 1.00D-09 XBig12= 2.99D+02 1.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.80D-15 1.00D-09 XBig12= 3.64D+02 6.08D+00. 99 vectors produced by pass 2 Test12= 9.80D-15 1.00D-09 XBig12= 1.49D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 9.80D-15 1.00D-09 XBig12= 1.03D-03 3.74D-03. 76 vectors produced by pass 4 Test12= 9.80D-15 1.00D-09 XBig12= 2.06D-07 4.14D-05. 10 vectors produced by pass 5 Test12= 9.80D-15 1.00D-09 XBig12= 1.83D-11 4.09D-07. 2 vectors produced by pass 6 Test12= 9.80D-15 1.00D-09 XBig12= 2.48D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.198 6.957 140.340 4.650 -1.456 91.260 315.884 50.618 250.066 16.263 3.996 153.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1666.300S 2017-04-14T05:35:33.000+02:00 -18.80980 -18.79344 -18.78842 -18.77752 -18.77688 -18.77111 -18.77107 -14.13803 -14.09647 -14.05136 -10.06282 -10.01517 -9.98077 -9.98008 -9.97668 -9.97510 -9.95980 -9.94958 -1.07424 -0.99801 -0.98761 -0.97091 -0.95551 -0.93799 -0.92375 -0.89984 -0.87403 -0.74812 -0.71338 -0.69894 -0.65879 -0.63294 -0.60437 -0.56263 -0.56012 -0.53810 -0.49993 -0.49424 -0.48776 -0.47988 -0.46639 -0.46161 -0.45525 -0.44229 -0.43880 -0.42142 -0.41630 -0.40637 -0.39612 -0.38598 -0.38311 -0.38079 -0.37612 -0.37392 -0.36623 -0.35531 -0.34419 -0.31821 -0.31231 -0.30947 -0.29932 -0.26467 -0.26136 -0.25371 -0.24817 -0.24251 -0.23979 -0.23549 -0.22744 -0.21263 -0.12912 -0.09551 -0.02505 -0.00180 0.02901 0.05123 0.05416 0.06639 0.07131 0.07631 0.07874 0.08959 0.09577 0.10554 0.11279 0.11595 0.11975 0.12863 0.13460 0.14091 0.14570 0.15071 0.16114 0.16567 0.17946 0.18559 0.19429 0.19577 0.20063 0.20985 0.21649 0.22592 0.23380 0.24982 0.26489 0.28073 0.28326 0.28750 0.30101 0.30364 0.31138 0.32744 0.34182 0.35601 0.36303 0.37610 0.37794 0.39438 0.39591 0.40036 0.40459 0.42257 0.42739 0.44196 0.45158 0.46679 0.47989 0.48882 0.49597 0.51206 0.53793 0.56260 0.57724 0.59526 0.59735 0.59958 0.61085 0.62062 0.62598 0.64347 0.66228 0.68810 0.70463 0.71015 0.71822 0.74005 0.75224 0.75923 0.77007 0.77445 0.79218 0.81088 0.82699 0.83460 0.84299 0.85670 0.87251 0.89041 0.89877 0.92485 0.93634 0.94725 0.95290 0.96738 0.97519 1.00115 1.01163 1.02671 1.04798 1.05355 1.07397 1.09754 1.10704 1.12971 1.14934 1.15921 1.18675 1.22593 1.25481 1.27482 1.31056 1.32073 1.38308 1.41428 1.51774 1.61068 1.63379 1.66720 1.67427 1.70213 1.71003 1.76377 22.33891 22.40260 22.44801 22.52397 22.53408 22.59119 22.62081 22.62665 31.28970 31.43420 31.48991 41.45357 41.47362 41.48293 41.50357 41.51531 41.52268 41.53143 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 31 32 33 O O O O O O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.467339 -0.494325 -0.497218 -0.501792 -0.183494 -0.306374 -0.231957 -0.411441 -0.165328 0.054317 -0.082534 -0.122200 -0.100987 -0.083447 -0.405805 -0.069182 0.338013 -0.625924 0.269877 0.226195 0.254219 0.222004 0.281004 0.221152 0.386950 0.192498 0.379622 0.382390 0.385341 0.367441 0.258460 0.258845 0.271019 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 17 18 O O O O O O O N N N C C C C C C C C -0.087717 -0.111935 -0.111877 -0.134351 -0.183494 -0.306374 -0.231957 -0.024491 -0.165328 0.054317 0.187343 0.103995 0.153232 0.138557 0.096351 0.123316 0.338013 0.162399 0.00000 -1.24673422e+00 -1.94816473e+00 -7.39649590e-02 1.76197505e+02 6.95673398e+00 1.40340438e+02 4.65037319e+00 -1.45597228e+00 9.12603698e+01 -5.3937 -0.0010 -0.0009 -0.0006 1.0797 9.6395 31.8464 34.7707 57.3782 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 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|A|A|A|A|A|A|A|A|A 31.7764 34.7326 57.3745 62.9686 79.9203 105.6288 108.3173 111.8779 126.3474 137.1163 140.5615 176.4098 185.9328 220.5156 222.9196 238.2590 262.2410 270.9729 299.5691 307.3362 318.0223 342.6103 386.0810 395.5010 436.2631 477.5796 507.3939 518.0190 527.2220 546.1974 581.1945 617.2557 673.6836 695.6668 713.0276 736.9341 767.4686 827.2822 830.5889 840.7215 904.1225 913.0105 932.7503 966.1362 989.1393 1020.8709 1036.0678 1057.5941 1074.4315 1076.8268 1094.0667 1117.0503 1158.3294 1176.0110 1183.7040 1197.4335 1204.4086 1241.1397 1248.2782 1261.8603 1293.3467 1305.0950 1317.2251 1329.0670 1330.1918 1367.0972 1368.8794 1370.9735 1375.4728 1396.3885 1412.7552 1414.1669 1462.3871 1470.4575 1485.2026 1493.6096 1630.8524 1649.8953 2953.0987 2958.9289 2969.6026 2975.5114 2984.0643 3006.8959 3007.3715 3058.9482 3091.7752 3149.4541 3446.3353 3468.1597 3477.6312 3502.3632 3617.3552 6.0883 8.8756 5.8861 4.7627 6.0778 7.0629 4.9745 5.9842 4.4601 1.4595 2.4864 4.5941 5.8107 3.4127 1.2326 6.0231 4.4279 5.2083 3.9496 4.1472 5.1727 5.5495 6.1813 4.8922 4.9536 7.4887 1.4442 1.9345 3.1823 1.3255 1.2781 2.7815 4.7856 3.7469 5.8102 1.2356 4.9902 2.8356 3.4826 3.1565 2.7423 2.8782 3.3905 7.3955 3.0478 2.2693 3.8375 3.0685 2.1229 2.2693 3.6101 1.3250 1.5232 1.9015 1.3294 1.3022 1.7197 1.2041 1.1015 1.7285 1.5095 1.3550 1.3920 1.2312 1.2942 1.4351 3.1073 1.8795 1.4065 1.5826 1.2256 1.5227 1.0431 1.1417 1.0770 2.0721 11.0020 8.4367 1.0840 1.0834 1.0846 1.0635 1.0800 1.0339 1.0846 1.1074 1.1010 1.1009 1.0773 1.0643 1.0647 1.0647 1.0672 0.0036 0.0063 0.0114 0.0111 0.0229 0.0464 0.0344 0.0441 0.0419 0.0162 0.0289 0.0842 0.1184 0.0978 0.0361 0.2014 0.1794 0.2253 0.2088 0.2308 0.3082 0.3838 0.5429 0.4509 0.5555 1.0064 0.2191 0.3059 0.5212 0.2330 0.2544 0.6244 1.2797 1.0684 1.7404 0.3954 1.7318 1.1434 1.4156 1.3145 1.3207 1.4136 1.7380 4.0672 1.7569 1.3934 2.4271 2.0221 1.4439 1.5504 2.5460 0.9741 1.2041 1.5494 1.0975 1.1001 1.4698 1.0928 1.0112 1.6216 1.4876 1.3598 1.4230 1.2814 1.3492 1.5803 3.4306 2.0813 1.5678 1.8182 1.4413 1.7942 1.3143 1.4544 1.3997 2.7236 17.2405 13.5311 5.5696 5.5889 5.6351 5.5478 5.6663 5.5078 5.7796 6.1054 6.2011 6.4339 7.5387 7.5427 7.5865 7.6948 8.2274 0.1569 0.4674 2.2153 0.5915 3.8388 3.9439 8.3405 0.4556 4.8517 1.4478 3.8121 4.0971 15.4784 3.1364 167.8445 24.9254 22.7008 9.0121 13.4939 6.2566 4.2838 46.3729 3.5795 7.6230 6.9410 5.4595 171.2570 43.1564 6.6271 75.0770 169.6822 42.3381 18.4922 35.6263 7.3726 121.5348 42.0818 13.3339 43.1001 57.1067 23.0881 20.7105 263.1116 98.0340 38.1636 56.2619 30.4035 56.9212 7.4010 9.6875 63.7545 0.4915 18.6126 61.3506 10.0708 10.3732 38.8940 21.7955 17.6909 41.0912 13.3231 11.0358 65.1167 3.6643 2.0117 28.7813 246.4505 3.5752 39.9261 10.6778 45.7204 7.0830 20.0654 44.1353 4.3409 511.9839 324.9087 25.8854 14.3135 23.1431 77.2707 8.3468 76.2047 16.9004 45.2189 11.2864 12.2028 0.1694 89.3706 100.0625 31.3036 46.6450 15.8020 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.07 -0.03 -0.06 0.09 -0.13 0.06 -0.11 -0.06 0.06 -0.08 0.27 0.06 0.08 0.14 -0.03 0.05 -0.19 -0.03 -0.10 0.11 0.01 0.04 0.02 -0.03 -0.03 -0.07 -0.02 -0.05 0.09 -0.01 0.05 -0.03 0.00 -0.01 -0.08 0.02 0.07 0.00 0.06 -0.09 0.01 0.05 -0.01 0.16 0.05 0.09 0.07 -0.02 0.02 -0.08 -0.06 -0.05 -0.20 0.00 0.07 0.00 0.02 -0.07 -0.17 0.03 0.11 -0.03 0.11 -0.18 0.03 0.05 -0.03 0.18 0.04 0.10 0.15 0.01 0.02 0.09 0.06 0.11 0.04 -0.14 0.07 -0.09 -0.04 0.03 -0.15 0.08 -0.14 0.03 0.07 -0.05 0.34 -0.10 -0.17 -0.20 -0.04 0.02 -0.20 -0.07 -0.03 -0.30 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