Gaussian 09 GINC-KIMIK2029 CBGUSER 000289903 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14620.inp" -scrdir="/scratch/" chk=000289903.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289903 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 2 10 5 12 12 5 8 10 13 6 14 7 15 16 9 11 17 9 18 19 20 21 22 23 24 25 26 1.4195 1.467 1.5249 1.4078 1.1584 1.557 1.5362 1.539 1.112 1.5313 1.1234 1.5393 1.1103 1.1087 1.5401 1.5311 1.1201 1.5295 1.106 1.1124 1.1063 1.1053 1.1003 1.1007 1.0962 1.096 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 5 5 5 8 8 10 2 2 2 4 4 6 5 5 5 7 7 15 6 6 6 9 9 11 4 4 4 9 9 18 7 7 7 8 8 20 1 1 1 4 4 22 7 7 7 24 24 25 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 12 12 8 10 13 10 13 13 4 6 14 6 14 14 7 15 16 15 16 16 9 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 109.1054 108.4219 108.0894 112.5315 114.743 101.2954 109.2096 110.3486 109.3632 111.7151 104.1554 109.6012 110.4791 117.1237 107.8937 107.5158 113.949 109.5465 108.3929 109.2868 109.6096 105.7296 109.4261 110.5004 108.248 111.0786 108.779 108.7427 112.5644 109.5406 109.3679 110.2679 108.7684 106.1198 109.6126 110.1578 110.5481 109.7961 110.8301 105.8396 104.7772 108.5013 103.0526 113.8232 115.4549 110.2759 111.3806 111.2071 112.2042 107.0274 107.4359 107.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 2 2 12 12 3 3 15 15 -1 -2 177.4365 estimate D2E/DX2|estimate D2E/DX2 187.9767 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 D77 D78 D79 D80 D81 D82 D83 10 10 2 2 2 1 1 1 12 12 12 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 2 2 2 4 4 4 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 11 11 11 17 17 17 6 6 6 9 9 9 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 5 12 4 22 23 4 6 14 4 6 14 2 6 14 2 6 14 2 6 14 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 7 15 16 7 15 16 7 15 16 9 11 17 9 11 17 9 11 17 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 7 20 21 7 20 21 7 20 21 -9.6161 112.639 28.6242 -93.2979 149.7853 -12.9354 -139.0163 102.6874 -132.4404 101.4787 -16.8176 -90.1037 31.0892 152.4709 28.7448 149.9376 -88.6806 146.7232 -92.0839 29.2978 -42.3618 -165.4228 78.6613 -155.9989 80.9401 -34.9758 80.7289 -42.3321 -158.2479 -34.838 83.5355 -147.435 87.1203 -154.5062 -25.4767 -150.9865 -32.613 96.4165 81.6891 -41.0767 -155.9882 -36.6108 -159.3767 85.7118 -158.1896 79.0446 -35.8669 52.5602 175.1761 -65.8451 175.4679 -61.9163 57.0626 -69.0916 53.5243 172.5031 -64.2304 174.8525 58.2299 173.4991 52.582 -64.0406 53.8439 -67.0733 176.3042 58.2314 177.5211 -62.2568 179.8764 -60.8339 59.3881 -60.4467 58.8429 179.065 59.6192 -179.2451 -62.6731 -177.7275 -56.5918 59.9801 -61.7462 59.3895 175.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4845 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.57D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00348 0.00435 0.00555 0.00640 0.01447 0.02202 0.02331 0.03457 0.03566 0.03846 0.03982 0.04339 0.04464 0.04712 0.04809 0.04880 0.05021 0.05367 0.05464 0.05514 0.05659 0.05698 0.05985 0.06265 0.06490 0.07811 0.08032 0.08075 0.08218 0.08323 0.08587 0.09734 0.10190 0.11118 0.11960 0.13931 0.14720 0.15402 0.15987 0.16009 0.16032 0.17657 0.18424 0.21173 0.24080 0.26685 0.27283 0.27463 0.27790 0.28018 0.29121 0.29360 0.29885 0.31045 0.31464 0.31777 0.32376 0.32489 0.32598 0.32737 0.33003 0.33037 0.33108 0.33612 0.33756 0.34119 0.34180 0.34288 0.34659 0.45582 1.23515 RFO step: Lambda=-4.07803097D-07. 1 2 3 0.00112721 0.00000131 0.00000000 0.00000758 0.00000753 0.00000753 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D77 D78 D79 D80 D81 D82 D83 2.89688 2.81597 2.85426 2.55192 2.27441 2.93927 2.92600 2.91306 2.08990 2.91398 2.09904 2.92145 2.09256 2.09798 2.92566 2.91575 2.09668 2.91867 2.09241 2.09227 2.09219 2.09989 2.09434 2.08389 2.09012 2.08955 2.09300 1.81341 1.90130 1.94787 2.10595 1.97477 1.75937 1.90319 1.95264 1.92647 1.94167 1.78139 1.94442 1.90375 2.01671 1.90398 1.90826 1.98771 1.90683 1.87090 1.93076 1.90337 1.85894 1.91120 1.93171 1.88376 1.95301 1.88261 1.89956 1.96495 1.90095 1.89683 1.92679 1.90080 1.87095 1.94021 1.91723 1.90514 1.91194 1.92539 1.86234 1.82243 1.92444 1.83499 1.95858 1.98601 1.92975 1.94427 1.93957 1.93573 1.88061 1.88094 1.88002 3.10110 3.24176 -0.10882 2.25970 0.54990 -1.55736 2.64547 -0.36635 -2.52853 1.64650 -2.65258 1.46843 -0.63973 -1.40560 0.70723 2.86491 0.68205 2.79488 -1.33063 2.72658 -1.44378 0.71390 -0.81790 -2.96097 1.28935 -2.79079 1.34932 -0.68354 1.32020 -0.82287 -2.85573 -0.77804 1.30631 -2.76909 1.32545 -2.87339 -0.66560 -2.79403 -0.70969 1.49810 1.24596 -0.92254 -2.93030 -0.77629 -2.94479 1.33065 -2.93172 1.18297 -0.82478 0.92680 3.08791 -1.11826 3.08238 -1.03970 1.03731 -1.16186 0.99924 3.07626 -1.04185 3.12228 1.08595 3.09278 0.97373 -1.06260 1.00394 -1.11511 3.13175 1.01249 3.10976 -1.08261 -3.13380 -1.03653 1.05428 -1.05494 1.04233 3.13314 1.00517 3.12731 -1.11082 3.13368 -1.02737 1.01769 -1.09981 1.02233 3.06739 -0.00008 0.00003 0.00016 -0.00012 0.00022 -0.00003 -0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00012 0.00003 -0.00008 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00035 -0.00005 -0.00003 0.00030 0.00007 0.00014 -0.00012 0.00005 0.00000 0.00016 -0.00008 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00006 0.00002 0.00008 0.00005 0.00005 0.00006 0.00019 0.00005 0.00007 -0.00047 0.00006 0.00013 -0.00015 0.00016 0.00001 -0.00021 -0.00010 -0.00005 0.00016 0.00013 -0.00005 -0.00009 0.00022 -0.00023 0.00010 -0.00019 0.00006 0.00003 0.00007 -0.00011 0.00001 0.00007 -0.00005 0.00001 -0.00016 -0.00007 0.00000 0.00016 0.00008 -0.00001 -0.00005 -0.00003 0.00000 0.00010 -0.00005 0.00004 0.00008 0.00019 0.00012 0.00013 -0.00038 -0.00011 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00006 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-0.00084 -0.00084 -0.00078 -0.00089 -0.00089 -0.00077 -0.00088 -0.00088 0.00073 0.00072 0.00045 0.00066 0.00065 0.00037 0.00099 0.00098 0.00071 -0.00007 0.00015 0.00004 0.00071 0.00093 0.00082 -0.00023 -0.00001 -0.00012 -0.00071 -0.00063 -0.00077 -0.00100 -0.00092 -0.00106 -0.00084 -0.00076 -0.00090 -0.00017 -0.00047 -0.00049 -0.00016 -0.00045 -0.00047 -0.00001 -0.00031 -0.00033 -0.00166 -0.00158 -0.00158 -0.00148 -0.00140 -0.00140 -0.00161 -0.00153 -0.00153 0.00078 0.00094 0.00099 0.00093 0.00109 0.00114 0.00087 0.00103 0.00108 2.89645 2.81597 2.85472 2.55183 2.27465 2.93919 2.92580 2.91315 2.08993 2.91395 2.09900 2.92146 2.09261 2.09787 2.92568 2.91585 2.09669 2.91864 2.09238 2.09232 2.09213 2.09995 2.09426 2.08391 2.09010 2.08953 2.09302 1.81365 1.90137 1.94805 2.10478 1.97461 1.75935 1.90308 1.95291 1.92676 1.94135 1.78089 1.94394 1.90363 2.01703 1.90424 1.90870 1.98759 1.90669 1.87102 1.93074 1.90345 1.85905 1.91140 1.93158 1.88383 1.95304 1.88254 1.89947 1.96468 1.90114 1.89689 1.92691 1.90081 1.87084 1.94004 1.91728 1.90515 1.91224 1.92521 1.86232 1.82285 1.92419 1.83525 1.95864 1.98545 1.92985 1.94416 1.93965 1.93564 1.88069 1.88098 1.88003 3.10210 3.24344 -0.10554 2.26156 0.54748 -1.55996 2.64273 -0.36911 -2.53111 1.64375 -2.65455 1.46664 -0.64169 -1.40472 0.70734 2.86605 0.68316 2.79522 -1.32925 2.72728 -1.44385 0.71486 -0.81863 -2.96181 1.28852 -2.79157 1.34843 -0.68442 1.31943 -0.82376 -2.85661 -0.77731 1.30703 -2.76865 1.32611 -2.87274 -0.66523 -2.79304 -0.70870 1.49880 1.24589 -0.92239 -2.93026 -0.77558 -2.94386 1.33146 -2.93195 1.18296 -0.82490 0.92610 3.08729 -1.11903 3.08138 -1.04062 1.03625 -1.16270 0.99849 3.07535 -1.04202 3.12181 1.08547 3.09263 0.97328 -1.06307 1.00393 -1.11542 3.13142 1.01083 3.10819 -1.08419 -3.13529 -1.03793 1.05288 -1.05655 1.04080 3.13161 1.00595 3.12825 -1.10982 3.13461 -1.02628 1.01884 -1.09894 1.02335 3.06847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000033 0.005454 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.400439e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 2 10 5 12 12 5 8 10 13 6 14 7 15 16 9 11 17 9 18 19 20 21 22 23 24 25 26 1.533 1.4901 1.5104 1.3504 1.2036 1.5554 1.5484 1.5415 1.1059 1.542 1.1108 1.546 1.1073 1.1102 1.5482 1.5429 1.1095 1.5445 1.1073 1.1072 1.1071 1.1112 1.1083 1.1027 1.106 1.1057 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 2 1 1 5 5 5 5 8 8 10 2 2 2 4 4 6 5 5 5 7 7 15 6 6 6 9 9 11 4 4 4 9 9 18 7 7 7 8 8 20 1 1 1 4 4 22 7 7 7 24 24 25 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 12 12 8 10 13 10 13 13 4 6 14 6 14 14 7 15 16 15 16 16 9 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 103.9008 108.9365 111.6045 120.6623 113.1457 100.8044 109.0446 111.8783 110.3786 111.2493 102.0659 111.4073 109.0766 115.5489 109.0899 109.3351 113.8873 109.2534 107.1949 110.6243 109.0552 106.5096 109.5037 110.679 107.9316 111.8993 107.8654 108.8369 112.5833 108.9163 108.6806 110.3969 108.9077 107.1977 111.1658 109.849 109.1563 109.5462 110.3165 106.7041 104.4177 110.2623 105.1374 112.2184 113.79 110.5664 111.3983 111.1294 110.9091 107.7509 107.7701 107.717 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 2 12 3 15 -1 177.6802 -DE/DX|=|0.0001 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 D77 D78 D79 D80 D81 D82 10 10 2 2 2 1 1 1 12 12 12 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 2 2 2 4 4 4 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 11 11 11 17 17 17 6 6 6 9 9 9 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 5 12 4 22 23 4 6 14 4 6 14 2 6 14 2 6 14 2 6 14 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 7 15 16 7 15 16 7 15 16 9 11 17 9 11 17 9 11 17 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 7 20 21 7 20 21 7 20 -6.2347 129.4713 31.507 -89.2299 151.5745 -20.9905 -144.8743 94.3373 -151.9815 84.1348 -36.6537 -80.535 40.5211 164.147 39.0788 160.1348 -76.2393 156.2216 -82.7224 40.9035 -46.8622 -169.6511 73.8746 -159.9005 77.3106 -39.1637 75.6417 -47.1472 -163.6215 -44.5782 74.846 -158.6574 75.9428 -164.633 -38.1363 -160.0862 -40.662 85.8347 71.3881 -52.8579 -167.8936 -44.4779 -168.7239 76.2404 -167.975 67.779 -47.2567 53.102 176.9243 -64.0716 176.6072 -59.5705 59.4335 -66.5698 57.2525 176.2565 -59.6936 178.8935 62.2206 177.2035 55.7907 -60.8823 57.5216 -63.8912 179.4359 58.0115 178.1764 -62.0289 -179.5536 -59.3887 60.406 -60.4437 59.7212 179.5159 57.5919 179.1816 -63.6451 179.5465 -58.8638 58.3095 -63.0146 58.5751 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.419497 0.000000 3.313189 2.561188 0.000000 2.381665 2.431257 4.638828 0.000000 2.389228 1.524911 3.482246 1.557034 0.000000 3.607496 2.497383 4.259344 2.635007 1.531293 0.000000 4.030513 3.251950 5.421574 2.997292 2.574499 1.539328 0.000000 3.141805 3.280270 5.774620 1.536192 2.605091 2.991070 2.508570 0.000000 4.216803 3.874538 6.272840 2.550009 2.956769 2.513683 1.540150 1.529524 0.000000 1.466961 2.351612 4.269085 1.539042 2.394104 3.772529 4.167433 2.524439 3.855839 0.000000 5.510956 4.601687 6.480075 4.450745 3.910149 2.522786 1.531060 3.871537 2.532263 5.690489 0.000000 2.288640 1.407802 1.158419 3.549453 2.439777 3.341394 4.405727 4.625019 5.168057 3.255887 5.588740 0.000000 3.323534 3.340015 5.228402 1.111957 2.190918 3.151816 3.645550 2.174637 2.971033 2.207141 4.940811 4.242438 0.000000 3.023954 2.187705 3.286705 2.182024 1.123391 2.154611 3.485187 3.494636 3.818648 2.863984 4.643592 2.493467 2.330587 0.000000 3.925240 2.592534 3.817836 3.543296 2.171441 1.110255 2.175128 3.955060 3.477160 4.428473 2.775679 3.089974 4.131808 2.614918 0.000000 4.485770 3.414184 4.875229 3.085866 2.155347 1.108721 2.178154 3.510385 2.826991 4.399854 2.712469 4.074388 3.225433 2.313615 1.768997 0.000000 3.635113 2.983286 5.211907 3.266683 2.860081 2.168842 1.120075 2.688035 2.176534 4.080040 2.168127 4.188635 4.152489 3.909933 2.471950 3.089126 0.000000 3.872038 4.246044 6.682263 2.172460 3.532871 3.996072 3.477383 1.105968 2.175911 2.941900 4.693454 5.546156 2.396852 4.268925 5.010660 4.350743 3.706095 0.000000 2.802010 3.156439 5.703350 2.175024 3.009092 3.410749 2.747464 1.112395 2.161416 2.580078 4.122084 4.550482 3.068710 4.034064 4.172677 4.174625 2.451346 1.773063 0.000000 4.980857 4.760437 7.216891 3.502512 4.010667 3.480021 2.184128 2.170164 1.106338 4.657311 2.725341 6.101363 3.923834 4.915732 4.328846 3.796151 2.559789 2.490498 2.488682 0.000000 4.888310 4.464950 6.686113 2.836272 3.243506 2.747799 2.188326 2.182539 1.105303 4.314641 2.821675 5.634591 2.841229 3.835828 3.785363 2.610069 3.102307 2.527321 3.089955 1.764430 0.000000 2.094498 2.872365 4.166004 2.224227 2.869718 4.375843 5.030688 3.470338 4.740996 1.100268 6.521551 3.349205 2.462520 2.920443 4.973756 4.853741 5.039682 3.760971 3.663017 5.611211 5.028812 0.000000 2.023084 3.191812 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7.010942 0.000000 6.203923 5.261811 6.882214 5.102100 4.773796 3.510742 2.198491 4.238151 2.821991 6.371377 1.105740 6.078503 5.541143 5.643734 3.802805 3.779385 2.522551 4.928561 4.394874 2.581430 3.176138 7.200427 6.821702 1.786541 0.000000 6.248250 5.163323 6.736341 4.702277 4.239840 2.815972 2.197083 4.270042 2.827463 6.149281 1.107567 5.936990 4.843286 4.842897 3.176670 2.565896 3.101568 4.955492 4.794985 3.129220 2.618784 6.769082 6.765674 1.788235 1.787385 0.000000 1.3418429 0.7716316 0.5512538 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4847 LenP2D= 17113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.74D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.015109424464 -534.979052075618 0.036057348846 -535.187773220874 -0.208721145256 -535.213619263066 -0.025846042192 -535.271395948182 -0.057776685116 -535.273427566262 -0.002031618079 -535.273541273082 -0.000113706820 -535.273555240834 -0.000013967752 -535.273556293101 -0.000001052267 -535.273715263862 -0.000158970761 -535.273715596365 -0.000000332503 -535.273715517721 0.000000078644 -535.273715623100 -0.000000105380 -535.273715639184 -0.000000016084 -535.273715639409 -0.000000000225 -535.273715639435 -0.000000000025 -535.273715639434 0.000000000000 -535.273715639 17 5.330447634417e+02 -2.709085835120e+03 9.092851255046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96853144e+00 1.28705502e+00 5.34747549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013314193 0.029809071 -0.039460328 -0.012637853 -0.036954889 0.034458897 -0.071515123 -0.048231316 0.026788253 -0.001098747 0.004505638 0.000771144 0.003887124 -0.004759170 0.014338908 0.002575371 -0.005614268 0.000515538 0.001650464 -0.001303869 -0.001711941 0.002681411 0.004291233 -0.007151182 0.002443920 0.000120232 -0.006552372 -0.004601015 0.006340114 0.005420766 -0.000801234 -0.003356136 -0.004224661 0.085584208 0.048922349 -0.034295814 -0.002565443 -0.002622930 -0.003230517 -0.001636827 0.000700010 -0.009732353 -0.001432542 0.002548022 0.001316232 0.002033057 0.001405249 -0.000148530 0.002805365 0.001687157 0.005259983 -0.001168590 0.001524725 0.001146355 0.000577614 -0.001023898 0.002416554 0.000061265 -0.000286447 -0.001268844 0.000003398 -0.001269082 0.003821805 -0.001015730 0.003260975 0.006277035 0.003157301 0.003410770 0.003038306 -0.002508759 -0.006417719 -0.000249666 0.004238359 0.001569117 -0.004882674 0.002597200 0.001745063 0.007339108 0.085584208 0.018041898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.288914596510 -535.288996797973 -0.000082201463 -535.288988656949 0.000008141024 -535.289000083210 -0.000011426261 -535.289000112265 -0.000000029055 -535.289000408741 -0.000000296476 -535.289000425736 -0.000000016995 -535.289000426544 -0.000000000808 -535.289000426587 -0.000000000043 -535.289000426608 -0.000000000021 -535.289000427 10 5.325759301537e+02 -2.701061482727e+03 9.056028879082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.814040 -14.087660 -14.008561 -9.968422 -9.965311 -9.963026 -9.935390 -9.912228 -9.908829 -9.906535 -9.901237 -9.888724 -0.990091 -0.850327 -0.808251 -0.776039 -0.723828 -0.688472 -0.641598 -0.600650 -0.580921 -0.547119 -0.528410 -0.483170 -0.458187 -0.431162 -0.427821 -0.424059 -0.412560 -0.377012 -0.366474 -0.361947 -0.353344 -0.341715 -0.338758 -0.327882 -0.320147 -0.304625 -0.299849 -0.292936 -0.288405 -0.283113 -0.273787 -0.257060 -0.194026 -0.071350 0.010512 0.024781 0.049462 0.065382 0.076639 0.089673 0.092878 0.096446 0.110371 0.118323 0.125497 0.130955 0.139027 0.140579 0.148272 0.158855 0.164087 0.174282 0.180275 0.186573 0.190532 0.201945 0.207215 0.212802 0.222239 0.233353 0.239753 0.260299 0.276049 0.285073 0.288828 0.304353 0.309380 0.318163 0.331100 0.335554 0.345888 0.349699 0.367634 0.373884 0.386849 0.412268 0.418545 0.433885 0.434467 0.454589 0.461891 0.472451 0.481488 0.494973 0.509111 0.541716 0.559892 0.589381 0.608868 0.658653 0.683651 0.696356 0.732553 0.760270 0.775885 0.832362 0.857082 0.880880 0.883581 0.893322 0.922988 0.940743 0.977696 0.998785 1.004276 1.024706 1.031765 1.054579 1.075665 1.083249 1.116416 1.141728 1.158582 1.166962 1.185002 1.209457 1.226887 1.266359 1.326351 1.364693 1.420887 1.444718 1.512369 1.709157 22.414347 22.466470 22.526769 22.584351 22.593441 22.643755 22.650570 22.673292 22.675927 31.449096 31.494285 41.484991 29.118066 22.048109 22.048678 15.958352 15.957687 15.950268 15.957246 15.956640 15.959156 15.957440 15.957689 15.956841 2.269964 2.245030 2.137612 1.525045 1.470132 1.485582 1.523939 1.566718 1.458228 1.435081 1.257250 1.618591 1.196584 1.210400 1.265092 1.112076 1.155837 1.118058 1.292010 1.225519 1.223569 1.359632 1.338485 1.407983 1.467844 1.459398 1.962640 1.591384 1.219508 1.423230 1.349961 1.887484 2.201929 2.557908 2.010514 2.150964 1.927104 1.170231 1.413449 1.210381 1.367900 1.186914 1.195069 1.280464 1.395070 1.402299 1.227678 1.373710 1.389422 1.258612 1.131323 1.502632 1.393331 1.253121 1.324016 1.383193 1.323464 1.239322 1.412802 1.603139 1.483068 1.340580 1.507110 1.456859 1.561117 1.840074 1.700153 1.566202 1.609263 1.682499 1.544332 1.774022 2.077268 1.841388 1.839099 1.790560 2.016227 2.193943 2.081433 2.219537 2.012617 1.894698 1.873148 1.817020 2.046281 2.204065 2.137094 2.139684 2.060377 2.067122 2.208730 2.003928 2.235406 2.343293 2.087903 3.081828 3.440831 3.259321 2.711452 2.891890 2.991375 3.109703 3.007463 2.944241 3.042878 2.934849 3.035935 2.659401 2.793726 2.691818 2.724057 2.776628 2.671817 2.713479 2.758860 2.869394 2.769249 2.805377 3.700206 3.378923 3.147907 2.914956 3.571650 5.121948 57.415657 57.413578 57.409574 57.413078 57.406779 57.397254 57.375273 57.376718 57.385799 80.069465 80.060232 105.844383 5.325759301537D+02 PT1096.400S 2018-04-13T00:59:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.194959 -0.057509 -0.013266 -0.161280 -0.143314 -0.444344 0.018449 -0.470222 -0.422004 -0.381786 -0.761696 -0.091952 0.251474 0.254107 0.229064 0.198890 0.225028 0.217180 0.224769 0.207385 0.195356 0.219769 0.245063 0.223122 0.221822 0.210856 0.00000 -9.96303 -9.93539 -9.91223 -9.90883 -9.90654 -9.90124 -9.88872 -0.99009 -0.85033 -0.80825 -0.77604 -0.72383 -0.68847 -0.64160 -0.60065 -0.58092 -0.54712 -0.52841 -0.48317 -0.45819 -0.43116 -0.42782 -0.42406 -0.41256 -0.37701 -0.36647 -0.36195 -0.35334 -0.34172 -0.33876 -0.32788 -0.32015 -0.30463 -0.29985 -0.29294 -0.28840 -0.28311 -0.27379 -0.25706 -0.19403 -0.07135 0.01051 0.02478 0.04946 0.06538 0.07664 0.08967 0.09288 0.09645 0.11037 0.11832 0.12550 0.13096 0.13903 0.14058 0.14827 0.15886 0.16409 0.17428 0.18027 0.18657 0.19053 0.20194 0.20721 0.21280 0.22224 0.23335 0.23975 0.26030 0.27605 0.28507 0.28883 0.30435 0.30938 0.31816 0.33110 0.33555 0.34589 0.34970 0.36763 0.37388 0.38685 0.41227 0.41854 0.43389 0.43447 0.45459 0.46189 0.47245 0.48149 0.49497 0.50911 0.54172 0.55989 0.58938 0.60887 0.65865 0.68365 0.69636 0.73255 0.76027 0.77589 0.83236 0.85708 0.88088 0.88358 0.89332 0.92299 0.94074 0.97770 0.99879 1.00428 1.02471 1.03177 1.05458 1.07567 1.08325 1.11642 1.14173 1.15858 1.16696 1.18500 1.20946 1.22689 1.26636 1.32635 1.36469 1.42089 1.44472 1.51237 1.70916 22.41435 22.46647 22.52677 22.58435 22.59344 22.64375 22.65057 22.67329 22.67593 31.44910 31.49429 41.48499 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13272 0.85892 0.98066 0.93074 1.28734 0.83252 1.17897 0.43294 0.17032 0.38254 1.15957 0.83061 0.85853 0.74713 0.99067 0.84388 1.10993 0.18218 0.09686 0.25333 1.16047 0.82961 0.95354 0.76000 0.90733 0.91830 0.87016 0.19585 0.20919 0.25276 1.17433 0.81408 0.72729 0.57657 0.87279 0.84303 0.90717 0.03475 0.06175 0.16406 1.17443 0.81399 0.73393 0.63210 0.84030 0.89084 0.83922 0.08160 0.03870 0.07136 1.17429 0.81414 0.72358 0.65550 0.87106 0.89388 0.89840 0.10118 0.16176 0.15658 1.17432 0.81419 0.72376 0.53983 0.86698 0.85932 0.88971 0.01253 -0.00856 0.11887 1.17427 0.81422 0.72148 0.64448 0.87093 0.90356 0.89033 0.08574 0.17191 0.16743 1.17430 0.81422 0.72219 0.63770 0.88054 0.85891 0.91720 0.13924 0.06870 0.20387 1.17443 0.81410 0.74784 0.64228 0.87609 0.83846 0.86852 0.12358 0.10731 0.16739 1.17425 0.81430 0.72357 0.71485 0.88951 0.89845 0.91698 0.18264 0.19468 0.23108 1.17445 0.81422 0.78387 0.22199 0.87040 0.87371 0.82346 0.16406 0.14357 0.20977 0.51421 0.23876 0.51660 0.23056 0.51161 0.25846 0.51068 0.29020 0.51427 0.25517 0.51475 0.27807 0.51078 0.25280 0.51411 0.28019 0.51308 0.29892 0.51423 0.27262 0.51165 0.24864 0.51047 0.26936 0.51052 0.27081 0.51023 0.28606 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.187659 -0.072697 -0.057207 -0.175807 -0.116458 -0.450385 0.009052 -0.444345 -0.416885 -0.360005 -0.740301 -0.079500 0.247034 0.252842 0.229931 0.199115 0.230559 0.207176 0.236423 0.205698 0.187997 0.213155 0.239710 0.220171 0.218673 0.203714 0.00000 1.92050389e+00 1.42515415e+00 8.82654183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8814 3.6224 2.2435 6.4794 -86.5490 -72.4288 -71.1033 -9.2864 -2.8147 1.6741 -9.8553 4.2649 5.5904 -9.2864 -2.8147 1.6741 24.7824 27.5893 0.6770 9.1737 31.3373 1.1847 -5.4514 0.3235 0.2959 -3.3801 -1862.8294 -935.3380 -239.0359 -68.3076 13.4744 -28.8472 9.8579 17.7818 17.4622 -517.3259 -313.0493 -200.0604 14.9403 4.6599 11.2778 0 -535.2890004 5.557E-9 8.467E-5 -7.3271766,3.1708689,4.1563077,-6.9041747,-2.0926422,1.244627 C01 [X(C9H14N2O1)] 1.9205039 1.4251541 0.8826542 @ -0.000023473 -0.000084993 0.000057041 -0.000226882 0.000054379 -0.000337693 -0.000153825 -0.000171690 -0.000045508 0.000033537 -0.000017423 -0.000069744 0.000229575 -0.000001430 0.000261797 -0.000017508 -0.000038792 -0.000004355 -0.000066393 0.000051010 0.000007894 -0.000048623 -0.000004916 0.000054192 0.000017392 0.000009769 -0.000033771 -0.000022471 0.000036404 0.000024889 0.000045187 -0.000031199 -0.000026629 0.000304992 0.000196172 0.000178744 -0.000021415 0.000001115 0.000022586 -0.000048888 -0.000007554 -0.000027339 0.000002240 -0.000010955 -0.000003241 0.000000307 -0.000000460 -0.000027435 0.000006066 0.000006710 -0.000017417 -0.000010993 -0.000005807 -0.000015180 -0.000013306 0.000004898 -0.000003286 -0.000007009 0.000003030 0.000018465 0.000001448 0.000013680 0.000008486 -0.000003536 -0.000043810 -0.000018862 0.000022706 -0.000012406 0.000015549 0.000000978 0.000027797 -0.000002741 -0.000007745 0.000008432 0.000000513 0.000007639 0.000018039 -0.000016954 152.10909999999996 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289903 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14413.inp" -scrdir="/scratch/" chk=000289903-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 000289903 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000607 0.000154 0.043752 0.011029 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.172618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.5936391309 148 344 148 45 45 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 26 26 26 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 0 152.10909999999996 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532961 0.000000 3.448718 2.550812 0.000000 2.395987 2.383854 4.804729 0.000000 2.476711 1.510411 3.582018 1.555393 0.000000 3.765264 2.521773 4.178701 2.620274 1.542010 0.000000 4.155296 3.178279 5.093517 3.032437 2.588139 1.545965 0.000000 3.055792 3.109050 5.649414 1.548373 2.590365 2.992440 2.551298 0.000000 4.213195 3.739880 6.073176 2.572875 2.977978 2.526876 1.548193 1.544496 0.000000 1.490150 2.380777 4.525062 1.541526 2.386309 3.806297 4.275079 2.559808 3.909957 0.000000 5.666849 4.570739 6.108947 4.482120 3.938146 2.540744 1.542948 3.928432 2.561154 5.798369 0.000000 2.387056 1.350418 1.203568 3.626864 2.487037 3.270740 4.134555 4.455461 4.963740 3.417778 5.322206 0.000000 3.360694 3.329013 5.569237 1.105928 2.182868 3.053361 3.602796 2.193882 2.959549 2.198890 4.873544 4.449695 0.000000 3.009317 2.147510 3.552397 2.187036 1.110767 2.178485 3.524915 3.520133 3.917439 2.740831 4.707242 2.656927 2.394207 0.000000 4.177085 2.709061 3.642725 3.547592 2.174876 1.107337 2.195950 3.982170 3.498582 4.505734 2.792346 2.998378 4.034555 2.556935 0.000000 4.580193 3.447084 4.998322 2.973701 2.150005 1.110202 2.177900 3.443319 2.809836 4.316083 2.750413 4.149557 2.999045 2.392277 1.776924 0.000000 3.782842 2.867479 4.668775 3.330825 2.847937 2.162693 1.109518 2.745952 2.163765 4.254389 2.171910 3.752196 4.150316 3.881600 2.502642 3.080400 0.000000 3.733360 4.081936 6.632071 2.176020 3.526174 3.993104 3.515005 1.107254 2.191694 2.940123 4.744647 5.429424 2.439284 4.318201 5.029674 4.267481 3.764512 0.000000 2.642509 2.891270 5.350121 2.172898 2.938431 3.405565 2.805699 1.107182 2.172459 2.637692 4.213261 4.190951 3.081679 3.961058 4.209570 4.116854 2.540162 1.782359 0.000000 4.918214 4.567730 6.871140 3.523218 4.012108 3.492483 2.187844 2.180695 1.107141 4.709464 2.775896 5.783342 3.932410 4.997024 4.351129 3.803367 2.521832 2.517854 2.493144 0.000000 4.916574 4.405470 6.682509 2.860482 3.315832 2.774803 2.181918 2.193641 1.111215 4.345393 2.807237 5.589180 2.820743 4.030589 3.801684 2.598465 3.083964 2.528161 3.098396 1.779829 0.000000 2.143059 2.877737 4.560723 2.212832 2.763988 4.281622 5.043100 3.521294 4.767564 1.108274 6.518250 3.599666 2.467183 2.659504 4.887591 4.640430 5.117554 3.833723 3.727392 5.655991 5.037978 0.000000 2.072395 3.277282 5.424655 2.227958 3.378343 4.677673 4.874616 2.715268 4.235483 1.102748 6.394413 4.335388 2.761905 3.818486 5.446918 5.180712 4.786946 2.730401 2.654389 4.845181 4.706748 1.817413 0.000000 5.988811 4.716023 5.797538 5.107158 4.256570 2.790434 2.202113 4.746612 3.528831 6.314685 1.106044 5.201152 5.562405 4.923278 2.584909 3.086041 2.531419 5.662044 4.912354 3.798387 3.821631 6.967077 7.010942 0.000000 6.203924 5.261812 6.882214 5.102101 4.773796 3.510743 2.198491 4.238152 2.821991 6.371378 1.105740 6.078503 5.541143 5.643735 3.802805 3.779385 2.522552 4.928562 4.394875 2.581430 3.176138 7.200428 6.821702 1.786541 0.000000 6.248251 5.163324 6.736342 4.702276 4.239839 2.815973 2.197083 4.270042 2.827463 6.149281 1.107568 5.936990 4.843286 4.842897 3.176670 2.565896 3.101569 4.955492 4.794986 3.129220 2.618783 6.769082 6.765674 1.788236 1.787386 0.000000 C9H14N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,9,8,6,10,12,7,4,5,3,2,1/CRV:6.2,10.1/rA:26ONN1CCCCCCCCC2HHHHHHHHHHHHHH/rB:s1;;;s2s4;s5;s6;s4;s7s8;s1s4;s7;s2s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3418429 0.7716316 0.5512538 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= 5050 NPrTT= 25494 LenC2= 4847 LenP2D= 17113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.74D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -535.043461211601 -534.980909904599 0.062551307002 -535.181041273514 -0.200131368915 -535.214809266100 -0.033767992586 -535.285036570813 -0.070227304713 -535.288431396600 -0.003394825787 -535.288674897021 -0.000243500421 -535.288708404938 -0.000033507917 -535.288710892840 -0.000002487903 -535.288987836998 -0.000276944158 -535.288988285505 -0.000000448506 -535.288988111974 0.000000173531 -535.288988325526 -0.000000213552 -535.288988366779 -0.000000041253 -535.288988367296 -0.000000000517 -535.288988367338 -0.000000000042 -535.288988367344 -0.000000000006 -535.288988367356 -0.000000000012 -535.288988367 18 5.325759867668e+02 -2.701061325954e+03 9.056027116887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.48D+02 4.58D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 7.01D+01 1.95D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 4.68D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.84D-04 1.48D-03. 43 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 1.28D-08 1.83D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 6.61D-13 7.27D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.69D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.469 9.708 122.100 -0.782 0.372 83.183 180.183 36.107 220.209 -7.376 4.142 148.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100S 2018-04-13T01:04:35.000+02:00 -18.81404 -14.08768 -14.00856 -9.96841 -9.96532 -9.96303 -9.93539 -9.91222 -9.90882 -9.90654 -9.90124 -9.88872 -0.99010 -0.85033 -0.80825 -0.77604 -0.72383 -0.68847 -0.64160 -0.60065 -0.58092 -0.54712 -0.52841 -0.48317 -0.45819 -0.43116 -0.42783 -0.42406 -0.41256 -0.37701 -0.36648 -0.36195 -0.35334 -0.34172 -0.33876 -0.32788 -0.32014 -0.30463 -0.29985 -0.29294 -0.28840 -0.28312 -0.27379 -0.25706 -0.19403 -0.07136 0.01051 0.02478 0.04946 0.06538 0.07665 0.08967 0.09287 0.09645 0.11037 0.11832 0.12550 0.13097 0.13903 0.14057 0.14827 0.15887 0.16409 0.17428 0.18028 0.18657 0.19053 0.20194 0.20722 0.21280 0.22224 0.23335 0.23975 0.26029 0.27604 0.28506 0.28880 0.30435 0.30938 0.31817 0.33109 0.33556 0.34588 0.34970 0.36762 0.37388 0.38684 0.41227 0.41854 0.43390 0.43445 0.45458 0.46190 0.47245 0.48149 0.49496 0.50913 0.54171 0.55988 0.58937 0.60887 0.65867 0.68364 0.69635 0.73257 0.76027 0.77593 0.83236 0.85709 0.88088 0.88356 0.89333 0.92299 0.94074 0.97769 0.99879 1.00428 1.02471 1.03174 1.05458 1.07567 1.08325 1.11640 1.14172 1.15859 1.16695 1.18500 1.20945 1.22691 1.26636 1.32634 1.36467 1.42089 1.44471 1.51241 1.70914 22.41434 22.46647 22.52676 22.58435 22.59344 22.64376 22.65057 22.67329 22.67593 31.44908 31.49429 41.48499 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 O N N C C C C C C C C C H H H H H H H H H H H H H H -0.187600 -0.072872 -0.057215 -0.175868 -0.115841 -0.450417 0.008776 -0.444271 -0.416991 -0.360294 -0.739987 -0.079507 0.246983 0.252749 0.229905 0.199077 0.230635 0.207187 0.236414 0.205717 0.188036 0.213240 0.239764 0.220109 0.218610 0.203662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.187600 -0.072872 -0.057215 0.071116 0.136909 -0.021436 0.239411 -0.000670 -0.023238 0.092710 -0.097606 -0.079507 0.00000 -1.71181962e+00 -1.60380845e+00 9.97885812e-01 1.18468923e+02 9.70822018e+00 1.22100309e+02 -7.82032121e-01 3.71907405e-01 8.31832879e+01 -13.5180 -4.6396 -0.0003 -0.0002 0.0006 12.6859 35.8644 88.1660 121.4622 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 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 35.4231 88.1161 121.4494 168.7419 210.8088 212.9848 243.0849 275.8681 302.9598 349.7226 359.5831 418.7885 483.5379 495.3566 530.5877 576.8787 632.6397 682.7371 698.6946 762.7747 811.0908 847.7755 866.4629 880.6550 908.6673 945.2246 953.7392 968.8489 1008.9438 1042.2154 1052.7734 1089.2782 1096.2814 1119.3000 1131.2025 1152.7521 1192.6959 1211.3847 1220.3090 1235.0555 1268.2325 1278.0229 1305.5522 1310.4231 1322.5982 1330.0083 1331.5584 1350.0672 1363.1152 1373.5717 1392.5598 1453.6924 1465.4282 1468.9356 1475.2154 1477.6287 1478.1273 2142.3990 2953.7471 2954.5737 2967.9269 2973.4210 2983.0142 2983.8985 2987.0240 3023.7739 3028.2616 3034.5578 3051.5914 3062.2569 3070.3444 3085.3426 6.2078 3.5898 3.9110 4.5944 1.4078 2.3910 2.1771 2.2686 3.5069 2.1314 4.3850 1.7363 5.8159 3.9054 7.2752 5.9662 4.4783 3.4392 4.3753 2.6816 2.1570 2.4316 2.2042 3.6728 2.1059 1.9448 1.6532 1.4329 2.3095 1.6157 2.1094 1.4034 1.8608 2.0237 1.5156 2.3606 2.6715 1.4771 1.7810 1.5894 1.3295 1.4413 1.3197 1.2864 1.3542 1.3384 1.4075 1.5578 1.4663 1.4767 1.2237 1.0836 1.0858 1.0890 1.0914 1.0465 1.0586 12.5160 1.0792 1.0646 1.0372 1.0719 1.0636 1.0709 1.0669 1.0902 1.0953 1.0995 1.1007 1.0987 1.0993 1.1024 0.0046 0.0164 0.0340 0.0771 0.0369 0.0639 0.0758 0.1017 0.1896 0.1536 0.3341 0.1794 0.8012 0.5646 1.2067 1.1698 1.0560 0.9445 1.2584 0.9193 0.8361 1.0297 0.9750 1.6783 1.0245 1.0238 0.8860 0.7925 1.3851 1.0340 1.3774 0.9811 1.3177 1.4938 1.1426 1.8482 2.2391 1.2771 1.5626 1.4284 1.2599 1.3870 1.3253 1.3015 1.3957 1.3949 1.4703 1.6729 1.6053 1.6415 1.3982 1.3492 1.3739 1.3845 1.3994 1.3463 1.3627 33.8467 5.5473 5.4755 5.3829 5.5839 5.5763 5.6177 5.6085 5.8728 5.9177 5.9654 6.0390 6.0703 6.1060 6.1830 0.3727 3.8001 1.5391 6.2816 1.5842 3.5095 1.6142 0.4491 0.4424 1.0010 0.2573 0.5742 1.9560 1.7099 4.2786 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