Gaussian 09 GINC-KIMIK2079 CBGUSER 000115146 EM64L-G09RevD.01 4-Oct-2017 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 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31108.inp" -scrdir="/scratch/" chk=000115146.chk nprocshared=4 mem=3GB #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 000115146 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 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 5 8 9 10 12 32 33 6 14 15 7 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 1.2527 1.2597 1.5371 1.5042 1.5165 1.5133 1.4903 1.0176 1.0208 1.5296 1.1077 1.1431 1.5439 1.1149 1.1039 1.5359 1.1073 1.1079 1.1583 1.0968 1.0961 1.1036 1.1025 1.1031 1.0958 1.0966 1.1503 1.5431 1.1102 1.1096 1.5527 1.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 8 8 9 12 12 32 3 3 3 6 6 14 5 5 5 7 7 16 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 12 12 29 4 4 4 11 11 13 1 1 2 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 8 9 10 9 10 10 32 33 33 6 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 114.141 109.0986 107.7342 108.4398 107.7995 109.5603 109.6267 109.5707 106.2928 116.3269 108.9318 106.968 110.5866 107.6402 105.8076 110.9663 111.2246 110.6308 107.5284 110.1643 106.1755 113.3263 111.1199 108.706 109.5754 108.5229 105.236 110.2705 112.9614 112.3935 105.6523 105.8027 109.3044 110.7832 111.5243 111.3758 107.9044 107.6437 107.4291 112.6673 112.5398 108.1695 109.5617 107.1974 106.357 114.6799 109.304 110.1712 107.825 108.9298 105.508 108.3312 111.6389 108.2698 109.9268 110.0171 108.6368 124.5035 118.5609 116.8261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 32 32 32 33 33 33 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 29 29 29 30 30 30 4 4 11 11 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 14 15 6 14 15 6 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 31 11 13 31 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 12 29 30 12 29 30 12 29 30 4 13 31 4 13 31 4 13 31 1 2 1 2 1 2 -26.5503 -152.3158 93.7462 94.916 -30.8495 -144.7875 -146.2216 88.0129 -25.9251 -56.9223 61.0365 -174.7076 -178.7518 -60.793 63.4629 62.7123 -179.3289 -55.073 -59.9175 60.292 -179.6989 64.95 -174.8404 -54.8314 -177.6349 -57.4254 62.5836 176.9709 -58.5442 58.6574 53.3532 177.8381 -64.9602 -64.4624 60.0225 177.2242 -175.9568 62.8651 -56.6738 67.7548 -53.4233 -172.9623 153.8074 34.1494 -83.5962 -81.2653 159.0767 41.3311 33.872 -85.786 156.4684 -108.1387 15.7587 131.1134 13.7048 137.6022 -107.0432 128.995 -107.1076 8.2471 83.0043 -155.8035 -40.305 -41.7323 79.4599 -165.0416 -156.1443 -34.9521 80.5464 175.3586 -62.4113 57.1822 53.3589 175.5889 -64.8176 -60.6695 61.5605 -178.846 57.9661 -125.6649 -62.2803 114.0886 177.288 -6.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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= 7021 NPrTT= 34786 LenC2= 6699 LenP2D= 22785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.53D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00232 0.00241 0.00294 0.00334 0.00423 0.00531 0.00645 0.01332 0.02185 0.03508 0.03685 0.03806 0.03919 0.04321 0.04493 0.04667 0.04694 0.04877 0.05028 0.05141 0.05297 0.05661 0.05744 0.05767 0.05794 0.05963 0.06071 0.06263 0.06428 0.07221 0.07826 0.07951 0.08737 0.08996 0.09230 0.12094 0.12556 0.13147 0.14225 0.14862 0.15043 0.15327 0.15796 0.15979 0.15991 0.16002 0.16009 0.16025 0.16066 0.16222 0.16762 0.17701 0.19200 0.19434 0.22994 0.24311 0.25442 0.26422 0.27321 0.27618 0.28147 0.28347 0.28959 0.29424 0.29842 0.30463 0.31071 0.31335 0.31667 0.32118 0.32331 0.32592 0.32731 0.32771 0.32861 0.33001 0.33245 0.33297 0.33339 0.33392 0.33617 0.33997 0.34110 0.34161 0.34410 0.34731 0.44248 0.44878 0.52354 0.72786 0.81426 2.50487 RFO step: Lambda=-3.95607016D-07. 1 2 3 0.00121658 0.00000121 0.00000000 0.00000106 0.00000013 0.00000013 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 A54 A55 A56 A57 A58 A59 A60 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 D84 2.46663 2.48124 2.95825 2.89542 2.86718 2.89293 2.82137 1.94600 1.95121 2.90541 2.09149 2.08745 2.96346 2.08401 2.09366 2.93957 2.09820 2.09213 2.10609 2.08099 2.08430 2.08092 2.08188 2.08227 2.08319 2.08317 2.09693 2.93560 2.09214 2.09642 2.94544 2.09016 1.96793 1.91973 1.85840 1.90716 1.88012 1.92982 1.94084 1.89639 1.90407 2.03393 1.83566 1.81793 1.94593 1.91067 1.91297 1.91793 1.92463 1.93915 1.87003 1.92176 1.88890 2.01476 1.91912 1.88592 1.91575 1.87382 1.84617 1.92508 1.90028 1.87289 1.91492 1.93615 1.91379 1.90123 1.90807 1.90743 1.91594 1.91448 1.91656 1.90028 1.89719 1.85595 1.92501 1.95904 1.92407 2.06754 1.89651 1.89813 1.85062 1.87425 1.86741 1.86842 1.94647 1.88876 1.95172 1.91664 1.89092 2.19111 2.03331 2.05752 -0.66156 -2.82648 1.44475 1.47192 -0.69300 -2.70496 -2.71973 1.39853 -0.61342 -0.80759 1.29450 -2.91855 -2.94812 -0.84603 1.22411 1.23778 -2.94332 -0.87318 -0.98968 1.10393 -3.08113 1.17940 -3.01018 -0.91205 -3.03727 -0.94366 1.15447 -3.07772 -0.98015 1.09114 1.09019 -3.09542 -1.02414 -0.99273 1.10484 -3.10706 -2.90814 1.23500 -0.84324 1.27914 -0.86091 -2.93915 2.80934 0.75172 -1.34263 -1.36657 2.85899 0.76464 0.75311 -1.30451 2.88433 -1.76040 0.41824 2.42539 0.33079 2.50942 -1.76661 2.38127 -1.72328 0.28387 1.30686 -2.86490 -0.83797 -0.87352 1.23790 -3.01835 -2.87232 -0.76090 1.26603 3.06797 -1.07844 1.02130 0.93328 3.07006 -1.11339 -1.05850 1.07828 -3.10516 1.06460 -2.12764 -1.02694 2.06400 3.14154 -0.05069 -0.00005 0.00001 0.00000 0.00009 0.00007 0.00012 -0.00001 0.00005 0.00003 0.00007 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00008 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00008 -0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00017 0.00002 0.00006 0.00008 0.00006 -0.00002 0.00003 0.00006 -0.00004 -0.00009 0.00003 0.00000 -0.00006 0.00008 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00006 0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00015 -0.00001 0.00003 0.00006 -0.00009 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00009 -0.00002 0.00001 0.00004 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-0.00131 -0.00160 -0.00148 0.00048 0.00030 0.00035 0.00065 0.00047 0.00053 0.00063 0.00045 0.00050 0.00027 0.00041 0.00035 0.00047 0.00061 0.00055 0.00040 0.00055 0.00049 -0.00090 -0.00093 -0.00096 -0.00099 -0.00085 -0.00088 -0.00007 0.00012 -0.00019 0.00026 0.00032 0.00038 0.00003 0.00011 0.00005 0.00010 0.00001 0.00010 -0.00008 0.00002 0.00013 0.00006 0.00005 0.00000 0.00028 -0.00004 -0.00011 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00021 -0.00003 0.00012 0.00019 0.00000 0.00016 -0.00013 -0.00026 0.00031 0.00011 -0.00020 -0.00036 0.00042 -0.00043 0.00016 -0.00023 -0.00012 -0.00042 0.00060 0.00000 0.00033 0.00028 -0.00051 0.00022 -0.00013 -0.00016 0.00050 0.00004 -0.00031 -0.00005 -0.00006 -0.00018 -0.00010 0.00005 -0.00016 0.00014 0.00036 -0.00030 -0.00012 0.00014 -0.00024 0.00004 0.00011 0.00006 -0.00014 -0.00012 0.00010 -0.00012 0.00015 0.00013 -0.00025 -0.00047 0.00020 0.00025 0.00021 0.00009 0.00014 0.00036 -0.00036 -0.00038 0.00030 -0.00006 -0.00017 0.00031 -0.00014 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0.00061 0.00067 0.00041 0.00114 0.00073 0.00074 0.00092 0.00051 0.00053 0.00117 0.00076 0.00077 -0.00044 0.00001 -0.00017 0.00034 0.00080 0.00061 -0.00003 0.00042 0.00023 0.00113 0.00101 0.00090 0.00078 0.00091 0.00079 2.46658 2.48132 2.95821 2.89566 2.86753 2.89336 2.82131 1.94613 1.95128 2.90556 2.09148 2.08756 2.96345 2.08403 2.09380 2.93964 2.09825 2.09211 2.10641 2.08096 2.08419 2.08093 2.08189 2.08226 2.08321 2.08311 2.09686 2.93549 2.09208 2.09655 2.94568 2.09015 1.96809 1.91959 1.85809 1.90754 1.88022 1.92960 1.94045 1.89679 1.90357 2.03412 1.83540 1.81779 1.94557 1.91104 1.91319 1.91813 1.92477 1.93873 1.87024 1.92174 1.88880 2.01506 1.91923 1.88573 1.91556 1.87392 1.84599 1.92477 1.90034 1.87269 1.91510 1.93673 1.91347 1.90108 1.90822 1.90717 1.91599 1.91461 1.91664 1.90012 1.89704 1.85606 1.92488 1.95921 1.92423 2.06699 1.89602 1.89850 1.85091 1.87461 1.86747 1.86855 1.94696 1.88838 1.95133 1.91686 1.89085 2.19084 2.03366 2.05743 -0.66234 -2.82670 1.44445 1.47164 -0.69272 -2.70476 -2.72053 1.39829 -0.61374 -0.80876 1.29339 -2.92012 -2.94950 -0.84735 1.22233 1.23638 -2.94465 -0.87498 -0.98951 1.10415 -3.08088 1.17993 -3.00959 -0.91144 -3.03651 -0.94284 1.15531 -3.08012 -0.98289 1.08857 1.08772 -3.09824 -1.02678 -0.99560 1.10163 -3.11010 -2.91158 1.23165 -0.84655 1.27630 -0.86365 -2.94185 2.80942 0.75133 -1.34272 -1.36700 2.85810 0.76405 0.75297 -1.30512 2.88401 -1.76020 0.41850 2.42539 0.33139 2.51009 -1.76620 2.38188 -1.72261 0.28428 1.30800 -2.86417 -0.83722 -0.87260 1.23842 -3.01782 -2.87115 -0.76014 1.26681 3.06753 -1.07842 1.02113 0.93362 3.07086 -1.11278 -1.05853 1.07870 -3.10493 1.06573 -2.12663 -1.02605 2.06478 -3.14073 -0.04990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000032 0.005492 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.297729e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 5 8 9 10 12 32 33 6 14 15 7 16 17 11 18 19 20 21 22 23 24 25 26 27 28 12 29 30 13 31 1.3053 1.313 1.5654 1.5322 1.5172 1.5309 1.493 1.0298 1.0325 1.5375 1.1068 1.1046 1.5682 1.1028 1.1079 1.5556 1.1103 1.1071 1.1145 1.1012 1.103 1.1012 1.1017 1.1019 1.1024 1.1024 1.1096 1.5535 1.1071 1.1094 1.5587 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 8 8 9 12 12 32 3 3 3 6 6 14 5 5 5 7 7 16 6 6 6 11 11 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 7 7 7 12 12 29 4 4 4 11 11 13 1 1 2 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 8 9 10 9 10 10 32 33 33 6 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 11 13 31 13 31 31 2 12 12 112.7543 109.9922 106.4783 109.2721 107.7228 110.5705 111.2021 108.6554 109.0952 116.5356 105.1755 104.1598 111.4937 109.4736 109.6053 109.8895 110.2732 111.1051 107.1446 110.1089 108.2258 115.4371 109.9578 108.0554 109.7644 107.3617 105.7776 110.2989 108.8783 107.3085 109.7169 110.9334 109.6521 108.9322 109.3243 109.2877 109.7754 109.6914 109.8111 108.8782 108.7009 106.3382 110.2947 112.2446 110.2411 118.4613 108.662 108.7549 106.0329 107.3866 106.9946 107.0528 111.5245 108.2178 111.8251 109.8153 108.3419 125.5412 116.5003 117.8871 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 32 32 32 33 33 33 3 3 3 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 29 29 29 30 30 30 4 4 11 11 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 6 14 15 6 14 15 6 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 13 31 11 13 31 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 12 29 30 12 29 30 12 29 30 4 13 31 4 13 31 4 13 31 1 2 1 2 1 -37.9046 -161.9453 82.7783 84.3346 -39.7061 -154.9825 -155.8291 80.1301 -35.1463 -46.2713 74.1694 -167.2205 -168.9146 -48.4739 70.1362 70.9196 -168.6398 -50.0296 -56.7046 63.2504 -176.5357 67.5744 -172.4706 -52.2566 -174.0229 -54.0679 66.146 -176.3403 -56.1582 62.5177 62.4631 -177.3548 -58.6789 -56.8795 63.3026 -178.0215 -166.624 70.7602 -48.3138 73.289 -49.3268 -168.4007 160.9636 43.0705 -76.9268 -78.2988 163.8081 43.8108 43.1501 -74.7429 165.2598 -100.8635 23.9632 138.9643 18.9527 143.7794 -101.2194 136.4367 -98.7366 16.2645 74.8777 -164.1465 -48.0119 -50.0492 70.9266 -172.9388 -164.5721 -43.5962 72.5384 175.7816 -61.7899 58.5162 53.4729 175.9014 -63.7925 -60.6474 61.7811 -177.9127 60.9971 -121.9047 -58.8396 118.2587 -180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.223453 0.000000 3.536415 3.194942 0.000000 2.967910 3.482958 5.930608 0.000000 3.485258 2.845946 1.537133 5.183905 0.000000 3.301661 3.456361 2.605401 4.655399 1.529642 0.000000 3.637276 3.551145 3.896087 3.863093 2.532487 1.543899 0.000000 2.856621 3.474818 1.504166 5.640750 2.552747 2.899956 4.235712 0.000000 4.968146 4.670993 1.516521 7.355317 2.487581 3.409303 4.817294 2.450593 0.000000 3.833200 2.851940 1.513323 6.148560 2.463745 3.795514 4.783710 2.438098 2.475216 0.000000 2.999831 3.421452 4.645175 2.459388 3.545467 2.573022 1.535884 4.594951 5.813499 5.359201 0.000000 2.416533 2.400604 4.659332 1.490277 3.761653 3.359218 2.592156 4.628452 6.047905 4.940623 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0.000000 3.541868 2.089453 2.128524 5.539505 2.672575 3.930559 4.730698 2.642293 3.438185 1.109649 5.043639 4.363195 3.085161 3.254940 2.175328 3.965297 4.728548 4.623390 5.764234 2.514484 3.689826 2.844492 4.254506 3.708431 3.758922 1.836493 1.814646 0.000000 3.994381 4.422741 5.784989 2.576442 4.468842 3.554918 2.178894 5.854089 6.820516 6.513791 1.107112 2.142177 3.499205 4.998028 4.164132 3.637157 4.232579 2.588086 2.372714 5.210823 5.840280 6.904457 6.573237 7.155416 7.729629 7.507115 6.737944 6.032280 0.000000 2.725477 3.975206 4.891209 2.659332 3.915045 2.793751 2.181779 4.569998 5.938532 5.808746 1.109378 2.161917 2.799857 4.728158 3.791259 2.363018 3.508360 3.099605 2.565769 3.900604 4.419565 5.593022 5.633687 6.517872 6.704107 6.659700 6.292171 5.367456 1.781680 0.000000 3.333980 2.523910 4.998391 2.117775 3.852440 3.837382 2.931553 5.263470 6.318252 5.138394 2.191236 1.106066 2.176657 4.413017 2.990699 3.984344 4.855017 2.698521 3.823799 4.491976 5.719397 6.138600 6.487419 6.528957 7.142521 6.144440 5.285943 4.399920 2.495709 3.084252 0.000000 3.431599 3.556659 6.497857 1.029778 5.687669 5.472542 4.713759 6.251993 7.939893 6.578157 3.359875 2.097993 2.836747 6.477449 4.839108 5.169849 6.511200 4.854144 5.478059 5.221060 6.687416 6.979259 8.100285 8.362087 8.588185 7.398516 6.991180 5.634983 3.471780 3.653400 2.360807 0.000000 2.617744 3.808999 6.097547 1.032536 5.376761 4.802284 4.219656 5.567990 7.451785 6.516748 2.742316 2.069158 2.635763 6.298608 4.783933 4.245927 5.745453 4.738032 4.858282 4.543473 5.771055 6.349580 7.435190 8.046088 8.059398 7.278418 7.097464 5.700291 3.024633 2.516568 2.963003 1.679956 0.000000 1.2956515 0.5086229 0.4361416 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= 169 169 169 169 169 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 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= 7021 NPrTT= 34786 LenC2= 6679 LenP2D= 22623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -613.663201432989 -613.252944854615 0.410256578374 -613.866984754922 -0.614039900308 -614.033579927926 -0.166595173004 -614.029717185793 0.003862742133 -614.037714549271 -0.007997363478 -614.040749644801 -0.003035095531 -614.040835109345 -0.000085464543 -614.040837736463 -0.000002627118 -614.040468642670 0.000369093793 -614.040468798717 -0.000000156047 -614.040469072807 -0.000000274090 -614.040469178056 -0.000000105249 -614.040469244582 -0.000000066525 -614.040469245636 -0.000000001054 -614.040469245800 -0.000000000164 -614.040469245823 -0.000000000023 -614.040469245814 0.000000000009 -614.040469246 18 6.114782971594e+02 -3.292780266821e+03 1.137480358018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57644294e+00 9.39416346e-01 7.63072469e-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 27 28 29 30 31 32 33 8 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 1 1 1 1 1 1 0.003061406 0.030677186 -0.060536081 0.025372031 -0.052668196 0.030716164 0.020278480 -0.002430709 0.000992561 -0.000569913 0.002544926 0.007177977 -0.023447414 -0.015167536 0.014777929 0.005759753 0.007458296 -0.010263379 -0.002261745 0.008314805 0.006968247 -0.031372147 -0.004482087 -0.023540748 0.013336097 0.006626917 0.003501217 -0.021680023 -0.028208280 -0.007069795 -0.012481817 0.001738019 0.003012428 -0.006389440 0.000814341 0.000426535 -0.038155760 0.010514958 0.027408408 0.005796360 0.000888509 -0.004136623 0.015988666 0.013972046 -0.007881807 0.000651961 -0.002958290 0.008886612 0.002140959 0.002470104 0.001049721 0.000466444 -0.001006876 0.000455287 -0.000115658 -0.000160365 -0.000494546 0.015091398 0.005236680 0.009461093 0.006002091 0.002643850 0.004968676 0.010294979 -0.003104640 0.004352015 -0.004682276 -0.000691545 -0.000805150 -0.004535412 -0.002594546 0.000726458 -0.004337509 -0.002416683 -0.002719057 0.007775740 0.006197570 -0.003137612 0.003858885 0.005644235 0.005756633 0.014117030 0.013943671 0.004372133 0.000105961 -0.003149562 -0.000159386 0.001264848 -0.001300989 -0.000393562 0.001219334 0.004542371 -0.006955708 -0.005641245 -0.011970012 0.000893839 0.003087936 0.008081831 -0.007810477 0.060536081 0.013742353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.061221744291 -614.061271773525 -0.000050029235 -614.061266517080 0.000005256445 -614.061272776512 -0.000006259432 -614.061191078431 0.000081698081 -614.061191204429 -0.000000125998 -614.061191282625 -0.000000078196 -614.061191397731 -0.000000115107 -614.061191446086 -0.000000048354 -614.061191446743 -0.000000000658 -614.061191446844 -0.000000000100 -614.061191446864 -0.000000000021 -614.061191447 12 6.109663392211e+02 -3.259881223755e+03 1.121353952865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 -18.671639 -18.671296 -14.141877 -13.939801 -9.979487 -9.951171 -9.949731 -9.940965 -9.938741 -9.906942 -9.894537 -9.890694 -9.868927 -0.940650 -0.891026 -0.807031 -0.766371 -0.731726 -0.703767 -0.684842 -0.671485 -0.620284 -0.576658 -0.548181 -0.507218 -0.488846 -0.481564 -0.471576 -0.434701 -0.423975 -0.414531 -0.403112 -0.401376 -0.379335 -0.378258 -0.369091 -0.366709 -0.364009 -0.348579 -0.344593 -0.332571 -0.329262 -0.312879 -0.295622 -0.290626 -0.278915 -0.263974 -0.254607 -0.176394 -0.167406 -0.142981 -0.130268 -0.000267 0.026026 0.043797 0.048498 0.052231 0.061209 0.079461 0.086777 0.107657 0.109809 0.115506 0.118280 0.123353 0.124603 0.144771 0.150966 0.155309 0.159906 0.166153 0.170668 0.174953 0.186138 0.189569 0.204156 0.211019 0.223764 0.228592 0.233113 0.247241 0.250049 0.259567 0.266587 0.273791 0.277380 0.285121 0.294592 0.302172 0.304591 0.320674 0.327218 0.333031 0.341955 0.360543 0.368608 0.378902 0.392199 0.402938 0.418739 0.425100 0.432662 0.456050 0.463566 0.476921 0.479827 0.508552 0.530923 0.542494 0.552860 0.573024 0.583591 0.600194 0.643453 0.649798 0.698011 0.718037 0.755689 0.759048 0.796579 0.799691 0.823964 0.859518 0.889070 0.903074 0.907901 0.940552 0.944873 0.968102 0.972476 0.984608 0.994745 1.021133 1.033294 1.041144 1.049454 1.063968 1.067524 1.103218 1.119447 1.129682 1.145894 1.165523 1.172070 1.198433 1.219006 1.254343 1.297896 1.308603 1.352682 1.381136 1.422165 1.439865 1.516431 1.584697 1.755419 1.833467 22.465651 22.476785 22.536056 22.562512 22.587319 22.595221 22.648601 22.684236 22.694533 31.437468 31.515742 41.611604 41.669092 29.118333 29.118375 22.050318 22.049493 15.956080 15.955568 15.956620 15.955261 15.957414 15.957457 15.958750 15.959200 15.957737 1.784157 2.459052 2.804164 1.796514 1.384413 1.433958 1.407440 1.440781 1.505547 1.548721 1.449797 1.288172 1.213099 1.214099 1.205742 1.043639 1.312664 1.056533 1.212351 1.268910 1.263168 1.232785 1.206556 1.166357 1.138824 1.539183 1.241377 1.296396 1.802645 1.501490 1.397377 1.761088 1.451730 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13249 0.85927 0.95838 0.87782 1.18113 1.14457 1.05657 0.46047 0.43066 0.30967 1.13247 0.85930 0.95386 0.88532 1.12534 1.04401 1.21813 0.40388 0.33747 0.47668 1.15950 0.83081 0.83274 0.76654 0.98475 0.99153 1.00053 0.16974 0.16261 0.18468 1.15944 0.83099 0.84355 0.79856 1.01250 1.01056 1.01900 0.35195 0.24838 0.28065 1.17442 0.81399 0.73722 0.67016 0.84087 0.96199 0.79792 0.12361 0.14690 0.12027 1.17427 0.81421 0.72232 0.65037 0.87229 0.85737 0.93752 0.10016 0.11320 0.16593 1.17432 0.81422 0.72181 0.65522 0.83975 0.92252 0.88048 0.05282 0.16485 0.16561 1.17431 0.81412 0.73561 0.74913 1.01621 0.94460 0.70476 0.26076 0.16414 0.05336 1.17431 0.81421 0.73842 0.69352 0.78943 0.92642 0.95386 0.09500 0.18477 0.20270 1.17432 0.81415 0.73701 0.72898 1.00927 0.69418 0.95987 0.23834 0.04344 0.19038 1.17433 0.81419 0.72748 0.61928 0.87458 0.86965 0.90222 0.11983 0.12732 0.16999 1.17441 0.81411 0.73314 0.58935 0.80277 0.89295 0.87996 0.05288 0.15343 0.14912 1.17466 0.81392 0.79676 0.27897 0.81028 0.79222 0.82524 0.15340 0.12134 0.12911 0.51562 0.26341 0.49600 0.17273 0.51032 0.22234 0.51666 0.28508 0.51369 0.28641 0.51491 0.28656 0.47899 0.13149 0.51181 0.26001 0.51143 0.27380 0.50972 0.22980 0.51027 0.24459 0.50983 0.24180 0.51138 0.27101 0.51124 0.25655 0.48496 0.15849 0.51157 0.26855 0.51016 0.28337 0.51643 0.26023 0.50431 0.23344 0.49790 0.23359 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 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 H H H H H H -0.411041 -0.436459 -0.083430 -0.555571 -0.387352 -0.407653 -0.391601 -0.617001 -0.572632 -0.589938 -0.398870 -0.242123 0.104097 0.220975 0.331271 0.267348 0.198266 0.199898 0.198530 0.389522 0.228184 0.214766 0.260475 0.245147 0.248369 0.217612 0.232215 0.356543 0.219878 0.206471 0.223345 0.262248 0.268510 0.00000 3.93891938e+00 9.06759037e-01 1.11704455e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0117 2.3048 2.8392 10.6587 -57.2487 -83.7878 -84.5762 2.1105 -0.3215 -0.6264 17.9555 -8.5836 -9.3719 2.1105 -0.3215 -0.6264 -5.8630 -0.3568 40.1010 -41.1982 -24.9958 -8.6564 -38.1517 -4.7049 10.1300 -1.6261 -2347.3922 -690.2544 -595.8327 80.2947 34.5988 34.3429 -106.7474 3.4122 -112.0718 -492.2600 -469.2511 -204.5095 -21.5728 4.8060 5.7601 0 -614.0611914 5.046E-9 3.968E-5 13.3494808,-6.3816781,-6.9678028,1.5690813,-0.239021,-0.465749 C01 [X(C9H20N2O2)] 3.9389194 0.906759 1.1170445 @ 0.000043951 -0.000054083 0.000033189 0.000020522 0.000008578 0.000003173 -0.000008393 0.000091116 -0.000033461 0.000040728 0.000077087 0.000104265 0.000003019 -0.000048262 0.000002017 -0.000054298 0.000051867 0.000014168 0.000020698 -0.000018340 0.000002259 -0.000003461 -0.000014013 -0.000110377 0.000081438 0.000008344 0.000083508 -0.000040098 -0.000146494 0.000042123 -0.000063195 0.000012198 -0.000096363 -0.000022580 -0.000017546 0.000072753 -0.000010942 0.000074464 -0.000024319 0.000016272 0.000025710 -0.000025759 -0.000004947 -0.000032788 -0.000020577 0.000019365 0.000007782 -0.000018283 0.000037144 0.000010967 0.000004869 -0.000023205 -0.000000483 0.000022845 0.000022208 -0.000005466 -0.000005570 -0.000075255 -0.000042195 -0.000005101 0.000025459 -0.000009914 -0.000015712 0.000008335 0.000038374 0.000046570 -0.000012206 -0.000003146 0.000000022 0.000009493 -0.000004585 0.000006073 -0.000019463 -0.000023944 -0.000012230 0.000011956 0.000000900 0.000006229 0.000009343 0.000013348 -0.000018031 0.000003166 -0.000011549 0.000028466 0.000046951 0.000021276 0.000023334 -0.000015930 0.000030770 -0.000027778 -0.000026994 0.000005147 -0.000002997 0.000007081 -0.000047014 -0.000041368 -0.000046162 0.000001893 -0.000037939 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000115146 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32061.inp" -scrdir="/scratch/" chk=000115146-Freq.chk nprocshared=4 mem=3GB #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 000115146 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 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000493 0.000104 0.031915 0.007069 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.541250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.4997602002 170 392 170 52 52 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328143 0.000000 3.785087 3.333796 0.000000 2.991699 3.518684 6.064726 0.000000 3.579549 2.958768 1.565440 5.165125 0.000000 3.373008 3.637391 2.639122 4.720376 1.537479 0.000000 3.702962 3.800653 3.964298 3.907438 2.542361 1.568195 0.000000 3.028002 3.463483 1.532192 5.789668 2.579466 2.985816 4.349229 0.000000 5.162799 4.831284 1.517248 7.437782 2.525222 3.349104 4.786879 2.486808 0.000000 4.242270 3.055249 1.530871 6.376179 2.480666 3.866398 4.901221 2.473707 2.505560 0.000000 3.015254 3.546208 4.746192 2.450013 3.527519 2.640934 1.555554 4.751913 5.838370 5.509561 0.000000 2.439012 2.463309 4.741627 1.493003 3.721277 3.417478 2.671363 4.711644 6.084639 5.095653 1.553453 0.000000 1.305282 1.313014 3.693228 2.523113 3.137379 3.218020 3.217821 3.463300 5.158072 3.904957 2.577402 1.558661 0.000000 4.663222 3.762967 2.140709 5.976497 1.106768 2.199029 2.958414 3.463955 2.542824 2.828390 4.204260 4.491970 4.099804 0.000000 3.151624 1.973773 2.125286 4.456783 1.104629 2.171730 2.639740 2.942733 3.389849 2.425550 3.242793 3.007075 2.381005 1.807091 0.000000 2.614101 3.545973 2.788162 4.390369 2.180606 1.102813 2.166805 2.526548 3.648901 4.036060 2.616214 3.288090 2.866304 3.095638 2.611901 0.000000 4.346054 4.705250 3.053244 5.706450 2.195005 1.107918 2.209388 3.457593 3.248818 4.441357 3.467522 4.455868 4.313132 2.465214 3.089733 1.791078 0.000000 4.278896 3.739863 4.109977 4.208829 2.554190 2.209225 1.110319 4.809909 4.923931 4.790280 2.195597 2.874076 3.486548 2.655275 2.456056 3.022814 2.814498 0.000000 4.599716 4.904785 4.759243 4.593554 3.379384 2.181999 1.107108 5.124014 5.340081 5.831800 2.161767 3.558231 4.252417 3.604634 3.669507 2.766165 2.311308 1.768323 0.000000 1.952710 2.691721 2.185067 4.802929 2.731778 2.984994 4.054302 1.114496 3.454945 2.812464 4.108243 3.851185 2.501679 3.781596 2.722661 2.335672 3.732832 4.551839 4.932581 0.000000 3.402183 4.283940 2.156884 6.084096 2.927282 2.830820 4.292609 1.101215 2.620473 3.425665 4.774910 5.056533 4.015938 3.750900 3.538377 2.244400 3.020480 4.936038 4.867863 1.811874 0.000000 3.737276 4.058412 2.137692 6.617555 3.498302 4.071102 5.438841 1.102967 2.776705 2.583480 5.798108 5.616017 4.234308 4.262376 3.788801 3.615941 4.472275 5.844625 6.222578 1.826751 1.801713 0.000000 5.285796 5.317882 2.144475 7.476093 2.715433 3.019151 4.502515 2.773606 1.101173 3.453760 5.639148 6.155857 5.396751 2.745417 3.752790 3.318096 2.596160 4.801423 4.857312 3.717580 2.458248 3.259129 0.000000 5.887786 5.173196 2.149887 7.903126 2.776730 3.810789 5.059510 3.442998 1.101683 2.690947 6.249325 6.474346 5.666339 2.350281 3.576150 4.354619 3.673553 4.968064 5.584396 4.302896 3.677364 3.718189 1.801994 0.000000 5.607899 5.387352 2.149571 8.132757 3.484162 4.280390 5.769500 2.651297 1.101888 2.789682 6.703581 6.850754 5.756830 3.601802 4.228487 4.381516 4.192111 5.961205 6.342240 3.725119 2.808475 2.492880 1.801232 1.802973 0.000000 4.854924 3.892657 2.156588 7.232973 3.450073 4.732965 5.895744 2.711391 2.710391 1.102376 6.469591 6.033839 4.718386 3.772117 3.496703 4.773288 5.204836 5.857349 6.795205 3.219623 3.651308 2.350634 3.741845 2.971680 2.538152 0.000000 5.039791 3.513645 2.154285 6.813518 2.649367 4.174655 5.046531 3.433793 2.760303 1.102366 5.825852 5.450603 4.479221 2.567168 2.586204 4.600490 4.669767 4.708352 5.932266 3.784819 4.272061 3.622240 3.724186 2.485466 3.201888 1.809266 0.000000 3.541869 2.089454 2.128524 5.539505 2.672575 3.930559 4.730699 2.642293 3.438185 1.109648 5.043639 4.363196 3.085161 3.254940 2.175329 3.965297 4.728548 4.623390 5.764234 2.514483 3.689826 2.844492 4.254506 3.708431 3.758921 1.836492 1.814646 0.000000 3.994380 4.422740 5.784988 2.576442 4.468842 3.554918 2.178893 5.854089 6.820515 6.513790 1.107111 2.142177 3.499204 4.998027 4.164132 3.637157 4.232579 2.588085 2.372714 5.210823 5.840280 6.904457 6.573236 7.155416 7.729628 7.507115 6.737944 6.032280 0.000000 2.725477 3.975206 4.891209 2.659332 3.915045 2.793751 2.181779 4.569999 5.938532 5.808746 1.109378 2.161917 2.799858 4.728157 3.791259 2.363018 3.508360 3.099605 2.565769 3.900605 4.419566 5.593022 5.633687 6.517873 6.704107 6.659700 6.292171 5.367456 1.781679 0.000000 3.333980 2.523910 4.998391 2.117775 3.852440 3.837382 2.931553 5.263470 6.318252 5.138394 2.191236 1.106066 2.176657 4.413016 2.990699 3.984344 4.855017 2.698521 3.823799 4.491976 5.719397 6.138600 6.487419 6.528957 7.142521 6.144440 5.285943 4.399920 2.495709 3.084252 0.000000 3.431598 3.556658 6.497857 1.029778 5.687669 5.472542 4.713759 6.251993 7.939892 6.578156 3.359874 2.097992 2.836747 6.477448 4.839108 5.169848 6.511200 4.854144 5.478059 5.221060 6.687416 6.979258 8.100284 8.362087 8.588185 7.398516 6.991179 5.634983 3.471780 3.653400 2.360807 0.000000 2.617744 3.808998 6.097547 1.032535 5.376762 4.802285 4.219656 5.567990 7.451785 6.516748 2.742316 2.069158 2.635763 6.298608 4.783934 4.245927 5.745454 4.738032 4.858282 4.543473 5.771055 6.349581 7.435189 8.046089 8.059398 7.278418 7.097465 5.700291 3.024633 2.516569 2.963003 1.679955 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:8,9,10,7,6,11,5,12,13,4,3,1,2/E:(1,2,3)(12,13)/CRV:9.3,11.4,12.1,13.1/rA:33O1O1N4NCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s7;s4s11;s1s2s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2956515 0.5086229 0.4361416 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= 7021 NPrTT= 34786 LenC2= 6679 LenP2D= 22623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -613.680782173726 -613.701667728163 -0.020885554437 -613.848438859812 -0.146771131649 -611.717517993566 2.130920866246 -613.944994697553 -2.227476703987 -613.970623696581 -0.025628999028 -614.001320660963 -0.030696964382 -614.033200172656 -0.031879511693 -614.060300630799 -0.027100458143 -614.061035063588 -0.000734432789 -614.061116800673 -0.000081737086 -614.061119763568 -0.000002962895 -614.061224255710 -0.000104492143 -614.061224331501 -0.000000075790 -614.061224744392 -0.000000412891 -614.061224859026 -0.000000114634 -614.061224946200 -0.000000087175 -614.061224953834 -0.000000007634 -614.061224953962 -0.000000000128 -614.061224953985 -0.000000000022 -614.061224953973 0.000000000012 -614.061224954 21 6.109663237388e+02 -3.259881470260e+03 1.121354161367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 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= 6.14D-15 1.00D-09 XBig12= 1.31D+02 5.95D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 6.00D+01 1.99D+00. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 7.99D-02 2.54D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 3.84D-05 4.43D-04. 44 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 2.12D-09 5.57D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.19D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.493 2.629 109.930 1.698 0.633 103.721 200.152 4.880 173.505 8.878 4.824 206.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1816.600S Wed Oct 4 02:29:42 2017 -18.67164 -18.67128 -14.14187 -13.93979 -9.97948 -9.95117 -9.94973 -9.94097 -9.93874 -9.90695 -9.89455 -9.89069 -9.86893 -0.94064 -0.89102 -0.80703 -0.76637 -0.73173 -0.70376 -0.68485 -0.67148 -0.62028 -0.57666 -0.54818 -0.50722 -0.48884 -0.48156 -0.47157 -0.43470 -0.42397 -0.41453 -0.40311 -0.40137 -0.37933 -0.37826 -0.36909 -0.36671 -0.36401 -0.34858 -0.34459 -0.33257 -0.32926 -0.31288 -0.29563 -0.29063 -0.27892 -0.26398 -0.25461 -0.17639 -0.16740 -0.14297 -0.13027 -0.00026 0.02603 0.04381 0.04850 0.05223 0.06121 0.07947 0.08677 0.10766 0.10982 0.11551 0.11828 0.12335 0.12460 0.14477 0.15096 0.15531 0.15990 0.16615 0.17067 0.17495 0.18614 0.18957 0.20415 0.21102 0.22377 0.22859 0.23312 0.24724 0.25005 0.25957 0.26659 0.27379 0.27738 0.28512 0.29459 0.30217 0.30459 0.32068 0.32722 0.33303 0.34195 0.36054 0.36859 0.37890 0.39218 0.40294 0.41874 0.42508 0.43264 0.45604 0.46355 0.47693 0.47983 0.50856 0.53093 0.54251 0.55288 0.57303 0.58361 0.60018 0.64345 0.64981 0.69800 0.71804 0.75568 0.75906 0.79661 0.79970 0.82396 0.85953 0.88906 0.90306 0.90790 0.94054 0.94487 0.96810 0.97248 0.98461 0.99475 1.02113 1.03330 1.04114 1.04945 1.06397 1.06753 1.10322 1.11945 1.12969 1.14588 1.16552 1.17207 1.19843 1.21900 1.25436 1.29790 1.30860 1.35268 1.38114 1.42217 1.43987 1.51644 1.58471 1.75541 1.83345 22.46565 22.47679 22.53606 22.56252 22.58732 22.59522 22.64860 22.68423 22.69454 31.43748 31.51575 41.61161 41.66910 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 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 H H H H H H -0.411035 -0.436464 -0.083219 -0.555583 -0.387436 -0.407734 -0.391816 -0.617282 -0.572586 -0.590042 -0.398861 -0.241751 0.103949 0.220980 0.331314 0.267429 0.198296 0.199983 0.198562 0.389595 0.228235 0.214810 0.260446 0.245120 0.248354 0.217628 0.232229 0.356565 0.219862 0.206453 0.223253 0.262240 0.268508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.411035 -0.436464 -0.083219 -0.024836 0.164858 0.057991 0.006729 0.215358 0.181333 0.216380 0.027453 -0.018498 0.103949 0.00000 -3.90588121e+00 1.51291797e+00 -2.00139129e-01 1.42493068e+02 2.62898396e+00 1.09929753e+02 1.69768326e+00 6.32551189e-01 1.03721015e+02 -8.7801 -0.0011 -0.0007 -0.0004 9.5281 13.4685 47.5361 68.1050 106.7844 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 47.2749 68.0351 106.7052 115.3747 141.9006 165.5243 196.9129 235.2609 237.6229 249.6182 261.9973 293.5590 307.1407 322.4006 344.0026 356.1496 362.2040 377.1401 437.3486 458.8467 465.9721 498.1136 512.7394 624.1336 715.8223 738.7466 755.8144 781.9853 797.1056 838.5168 864.6605 903.7745 933.2338 947.4330 972.3463 996.1779 1037.7839 1059.9168 1069.4112 1073.2787 1098.4763 1118.9150 1121.2000 1160.9297 1188.7897 1213.1384 1224.7391 1248.7799 1256.4330 1258.3022 1281.4203 1310.9387 1314.6190 1332.4968 1338.5742 1342.6535 1363.9305 1413.5334 1425.3758 1443.4453 1448.0548 1455.1414 1457.5813 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