Gaussian 09 GINC-KIMIK2080 CBGUSER 000128252 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.16009999999983 0 1 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-679.inp" -scrdir="/scratch/" chk=000128252.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 19 9 12 10 29 11 30 9 14 15 14 19 18 19 18 32 33 20 10 21 11 22 12 23 13 24 25 26 27 16 17 28 17 18 20 31 1.4406 1.4465 1.4129 0.9724 1.4275 0.9725 1.4612 1.3723 1.3741 1.3445 1.3486 1.3531 1.352 1.407 1.0093 1.0113 1.1686 1.521 1.0969 1.516 1.0961 1.5255 1.0938 1.5222 1.0954 1.0953 1.0941 1.0949 1.3895 1.3789 1.0823 1.4184 1.394 1.4244 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 9 9 14 14 18 18 18 32 1 1 1 4 4 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 12 12 12 25 25 26 4 4 5 4 4 17 14 14 17 15 15 16 6 6 7 5 5 6 1 2 3 4 4 4 5 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 29 30 14 15 15 19 19 32 33 33 4 10 21 10 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 25 26 27 26 27 27 5 16 16 17 28 28 17 18 18 16 20 20 7 16 16 6 31 31 108.795 108.0165 107.3464 125.8838 124.96 109.1562 111.0396 117.403 121.4603 118.6932 119.8465 109.7111 106.1656 107.4893 114.0507 106.9753 112.2739 111.8976 113.0562 108.6424 101.4783 111.3178 110.3528 109.4722 108.8062 107.8632 102.3048 113.4065 114.8035 106.4294 108.3763 107.4196 112.9445 111.9626 109.4571 110.1998 111.1063 111.6 108.6141 106.4889 108.6773 125.1857 108.1381 126.6762 108.2584 121.1059 130.6345 106.9515 116.6297 136.4187 107.4957 124.1538 128.3505 119.309 119.5293 121.1618 128.7222 115.6962 115.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 8 8 20 20 17 17 7 7 -1 -2 180.0018 estimate D2E/DX2|estimate D2E/DX2 180.0054 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 D85 D86 D87 D88 D89 D90 12 12 12 9 9 9 29 29 29 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 32 32 33 33 1 1 1 4 4 4 21 21 21 2 2 2 9 9 9 22 22 22 3 3 3 10 10 10 23 23 23 1 1 1 11 11 11 24 24 24 4 4 5 5 4 4 28 28 14 14 18 18 14 14 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 4 10 21 11 13 24 9 11 22 10 12 23 1 10 21 1 10 21 5 16 5 16 17 28 17 28 4 16 6 31 7 16 5 31 6 16 6 16 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 1 13 24 1 13 24 1 13 24 25 26 27 25 26 27 25 26 27 17 18 17 18 16 20 16 20 15 20 15 20 6 7 6 7 -140.6059 -16.9237 103.4144 -7.4787 114.2723 -127.557 -59.9258 53.9134 176.7685 -177.1608 -66.1099 59.0153 -147.1013 93.9681 -30.7968 32.8931 -86.0375 149.1976 0.0024 -179.991 -179.9927 0.0139 -179.9959 0.375 -0.0007 -179.6298 -179.9852 0.007 -0.0164 179.994 179.9935 -0.0179 0.0227 -179.9877 -179.972 0.0397 -0.0224 179.9893 155.0524 34.234 -83.1664 -84.0227 155.1589 37.7586 37.8676 -82.9509 159.6488 -42.1468 -157.4297 78.3559 77.8548 -37.428 -161.6424 -164.0467 80.6704 -43.544 -87.1264 154.0742 29.9672 28.6404 -90.159 145.7341 151.9192 33.1199 -90.9871 59.0843 179.521 -59.0113 176.747 -62.8163 58.6514 -57.7823 62.6543 -175.8779 -0.0212 179.9883 179.9856 -0.0049 -0.0124 179.9929 179.5691 -0.4256 0.0207 -179.9849 -179.9916 0.0028 0.0102 179.9986 -179.9766 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 10731 NPrTT= 55737 LenC2= 9506 LenP2D= 31231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00269 0.00351 0.00739 0.01170 0.01290 0.01454 0.01601 0.01601 0.02013 0.02024 0.02055 0.02168 0.02197 0.02286 0.02356 0.02696 0.03213 0.03644 0.03763 0.04116 0.05032 0.05115 0.05251 0.05510 0.05552 0.05693 0.05833 0.06213 0.06748 0.07194 0.07715 0.07916 0.08540 0.09880 0.10329 0.13518 0.15261 0.15804 0.15862 0.15923 0.16001 0.16007 0.16016 0.16065 0.16154 0.16536 0.17735 0.18713 0.19985 0.22682 0.23800 0.23921 0.24255 0.25003 0.25108 0.25207 0.25285 0.26953 0.29398 0.30297 0.30585 0.33128 0.34025 0.34146 0.34222 0.34301 0.34342 0.34381 0.34490 0.35474 0.35729 0.35985 0.37584 0.39936 0.41031 0.41664 0.42061 0.44145 0.44613 0.45281 0.45739 0.46094 0.47057 0.49235 0.49930 0.51755 0.53001 0.53036 0.53835 0.55175 0.56475 1.20507 RFO step: Lambda=-3.30359475D-07. 1 2 3 0.00176717 0.00000202 0.00000000 0.00000716 0.00000707 0.00000707 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 R33 R34 R35 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 A61 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 D85 D86 D87 D88 D89 D90 2.79210 2.83678 2.72226 1.88257 2.78711 1.86572 2.74463 2.65589 2.63073 2.57308 2.57810 2.59928 2.58391 2.59193 1.92419 1.92479 2.26558 2.94638 2.09133 2.93139 2.08490 2.93620 2.09000 2.89321 2.09366 2.08441 2.08999 2.08793 2.68927 2.65351 2.05339 2.74671 2.70455 2.68642 2.06685 1.88609 1.86332 1.93679 2.16772 2.21282 1.90262 1.96069 2.06623 2.12895 2.05752 2.09671 1.88940 1.81062 1.95734 2.01043 1.86513 1.93252 2.00163 1.98645 1.86141 1.76799 1.91370 1.93268 1.80532 1.96569 1.93343 1.82035 1.96750 1.96324 1.85184 1.88676 1.87262 1.99875 1.91255 1.93517 1.91708 1.93361 1.94443 1.88734 1.88534 1.89445 2.19520 1.88166 2.20633 1.90729 2.12036 2.25451 1.86888 2.02022 2.39408 1.86428 2.21331 2.20556 2.04857 2.08308 2.15154 2.22979 2.03150 2.02190 3.09180 3.13898 -2.69989 -0.55625 1.52992 0.17458 2.32634 -1.86884 -1.36807 0.65672 2.79312 2.96343 -1.36491 0.85100 -2.21715 2.04904 -0.10559 0.91706 -1.09993 3.02862 0.00422 -3.13777 -3.13112 0.01007 3.14040 -0.04570 -0.00765 3.08944 3.14103 -0.00009 0.00638 -3.13625 -3.14159 -0.00062 -0.00617 3.13646 3.14026 -0.00068 0.00070 -3.14024 2.85619 0.70899 -1.33381 -1.36536 2.77063 0.72782 0.75315 -1.39405 2.84633 -0.69387 -2.75291 1.39535 1.46373 -0.59532 -2.73023 -2.79056 1.43358 -0.70133 -1.66713 2.53642 0.34936 0.27841 -1.80123 2.29490 2.41612 0.33648 -1.85058 0.91676 3.00073 -1.17157 2.97668 -1.22254 0.88835 -1.13136 0.95261 3.06349 -0.00855 3.13637 3.13264 -0.00563 0.00219 3.13536 -3.09044 0.04273 0.00396 -3.12926 3.14114 0.00792 0.00577 -3.13649 -3.13114 0.00978 -0.00003 0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00004 -0.00013 0.00011 -0.00001 0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00009 -0.00009 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00026 0.00027 -0.00028 -0.00019 -0.00005 -0.00007 0.00016 -0.00011 0.00001 -0.00006 0.00001 -0.00009 -0.00005 0.00011 -0.00001 -0.00003 -0.00012 -0.00004 0.00002 -0.00023 -0.00003 -0.00024 0.00001 0.00010 -0.00015 0.00000 -0.00004 0.00000 -0.00002 -0.00008 0.00002 0.00001 -0.00014 0.00003 -0.00001 0.00015 -0.00001 -0.00013 0.00033 -0.00029 -0.00002 0.00003 0.00001 -0.00008 0.00002 0.00006 0.00015 0.00021 -0.00018 -0.00013 -0.00002 -0.00004 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00010 0.00006 -0.00027 -0.00001 0.00007 0.00007 -0.00012 -0.00003 -0.00015 0.00000 0.00033 -0.00005 -0.00016 0.00031 0.00002 0.00009 -0.00017 -0.00010 0.00002 0.00002 -0.00005 0.00004 -0.00012 0.00004 -0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00005 0.00009 -0.00031 0.00080 0.00147 0.00151 0.00150 -0.00172 -0.00181 -0.00197 0.00078 0.00090 0.00084 0.00078 0.00085 0.00078 -0.00204 -0.00233 -0.00218 -0.00023 -0.00052 -0.00037 0.00105 0.00107 -0.00048 -0.00046 -0.00071 -0.00145 0.00088 0.00013 -0.00005 -0.00007 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-0.00097 -0.00246 -0.00210 -0.00257 -0.00254 -0.00286 -0.00269 0.00017 -0.00015 0.00002 0.00192 0.00220 -0.00038 -0.00010 -0.00158 -0.00220 0.00079 0.00017 0.00011 -0.00022 -0.00004 -0.00020 0.00069 -0.00005 0.00017 0.00032 -0.00038 0.00038 -0.00051 0.00025 -0.00051 -0.00055 -0.00052 -0.00036 -0.00040 -0.00037 -0.00049 -0.00053 -0.00050 0.00068 0.00068 0.00067 0.00059 0.00059 0.00058 0.00062 0.00061 0.00061 -0.00084 -0.00064 -0.00089 -0.00034 -0.00013 -0.00039 -0.00029 -0.00009 -0.00034 -0.00200 -0.00182 -0.00148 -0.00200 -0.00182 -0.00148 -0.00172 -0.00154 -0.00120 -0.00060 0.00004 -0.00032 0.00033 -0.00114 -0.00062 -0.00045 0.00007 0.00107 0.00055 0.00021 -0.00031 -0.00017 -0.00095 0.00073 -0.00005 2.79178 2.83706 2.72201 1.88246 2.78727 1.86565 2.74468 2.65558 2.63095 2.57303 2.57815 2.59911 2.58381 2.59205 1.92418 1.92477 2.26547 2.94629 2.09139 2.93132 2.08493 2.93597 2.09000 2.89323 2.09356 2.08444 2.08988 2.08794 2.68935 2.65340 2.05340 2.74675 2.70443 2.68645 2.06683 1.88604 1.86350 1.93677 2.16822 2.21230 1.90266 1.96075 2.06629 2.12883 2.05754 2.09682 1.88941 1.81091 1.95721 2.01033 1.86514 1.93245 2.00149 1.98651 1.86146 1.76805 1.91372 1.93261 1.80575 1.96547 1.93321 1.82054 1.96747 1.96315 1.85184 1.88641 1.87258 1.99914 1.91255 1.93514 1.91663 1.93394 1.94456 1.88755 1.88510 1.89446 2.19525 1.88170 2.20623 1.90722 2.12022 2.25468 1.86883 2.02024 2.39411 1.86431 2.21324 2.20560 2.04861 2.08311 2.15147 2.22973 2.03142 2.02204 3.09152 3.13973 -2.69958 -0.55589 1.53030 0.17455 2.32659 -1.86885 -1.36906 0.65576 2.79215 2.96097 -1.36701 0.84843 -2.21969 2.04618 -0.10828 0.91723 -1.10007 3.02864 0.00614 -3.13558 -3.13150 0.00997 3.13882 -0.04791 -0.00686 3.08961 3.14114 -0.00031 0.00634 -3.13644 -3.14090 -0.00067 -0.00600 3.13678 3.13988 -0.00030 0.00018 -3.13999 2.85568 0.70844 -1.33433 -1.36571 2.77023 0.72746 0.75266 -1.39458 2.84583 -0.69319 -2.75224 1.39603 1.46432 -0.59473 -2.72965 -2.78994 1.43420 -0.70072 -1.66797 2.53578 0.34847 0.27807 -1.80136 2.29451 2.41582 0.33639 -1.85092 0.91476 2.99891 -1.17305 2.97468 -1.22435 0.88687 -1.13308 0.95107 3.06229 -0.00915 3.13642 3.13232 -0.00530 0.00104 3.13473 -3.09089 0.04280 0.00502 -3.12871 3.14135 0.00761 0.00559 -3.13744 -3.13041 0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000026 0.006433 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.902744e-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 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 19 9 12 10 29 11 30 9 14 15 14 19 18 19 18 32 33 20 10 21 11 22 12 23 13 24 25 26 27 16 17 28 17 18 20 31 1.4775 1.5012 1.4406 0.9962 1.4749 0.9873 1.4524 1.4054 1.3921 1.3616 1.3643 1.3755 1.3673 1.3716 1.0182 1.0186 1.1989 1.5592 1.1067 1.5512 1.1033 1.5538 1.106 1.531 1.1079 1.103 1.106 1.1049 1.4231 1.4042 1.0866 1.4535 1.4312 1.4216 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 11 9 9 14 14 18 18 18 32 1 1 1 4 4 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 12 12 12 25 25 26 4 4 5 4 4 17 14 14 17 15 15 16 6 6 7 5 5 6 1 2 3 4 4 4 5 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 29 30 14 15 15 19 19 32 33 33 4 10 21 10 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 25 26 27 26 27 27 5 16 16 17 28 28 17 18 18 16 20 20 7 16 16 6 31 31 108.0651 106.7605 110.9699 124.2014 126.7855 109.012 112.3394 118.3865 121.9797 117.8875 120.1327 108.2546 103.7407 112.1471 115.1894 106.8641 110.7255 114.6848 113.8153 106.651 101.2985 109.6472 110.7343 103.4374 112.626 110.7771 104.2983 112.7294 112.4855 106.1027 108.1035 107.2931 114.5199 109.5813 110.8771 109.8403 110.7877 111.4077 108.1367 108.022 108.5438 125.7756 107.8111 126.4133 109.2795 121.4875 129.1741 107.0789 115.7499 137.1708 106.8155 126.8133 126.3693 117.3742 119.3515 123.2743 127.7575 116.3961 115.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 8 20 17 7 -1 177.1469 -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 D84 D85 D86 D87 D88 D89 12 12 12 9 9 9 29 29 29 30 30 30 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 32 32 33 33 1 1 1 4 4 4 21 21 21 2 2 2 9 9 9 22 22 22 3 3 3 10 10 10 23 23 23 1 1 1 11 11 11 24 24 24 4 4 5 5 4 4 28 28 14 14 18 18 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 4 10 21 11 13 24 9 11 22 10 12 23 1 10 21 1 10 21 5 16 5 16 17 28 17 28 4 16 6 31 7 16 5 31 6 16 6 16 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 1 13 24 1 13 24 1 13 24 25 26 27 25 26 27 25 26 27 17 18 17 18 16 20 16 20 15 20 15 20 6 7 6 -154.6924 -31.8708 87.6582 10.0026 133.2895 -107.0767 -78.3847 37.6273 160.0343 169.7921 -78.2036 48.7589 -127.0335 117.4015 -6.0501 52.5439 -63.0212 173.5272 0.2419 -179.7812 -179.4 0.5769 179.9316 -2.6186 -0.4381 177.0117 179.9676 -0.0051 0.3657 -179.6936 -179.9996 -0.0355 -0.3534 179.7056 179.9237 -0.0388 0.0398 -179.9227 163.6478 40.6224 -76.4218 -78.2291 158.7454 41.7012 43.1525 -79.873 163.0828 -39.7558 -157.7303 79.9479 83.8654 -34.1091 -156.4308 -159.8871 82.1384 -40.1834 -95.5195 145.3261 20.0168 15.9517 -103.2027 131.488 138.4334 19.279 -106.0303 52.5264 171.9291 -67.126 170.5511 -70.0461 50.8987 -64.8223 54.5804 175.5252 -0.4898 179.701 179.4869 -0.3223 0.1252 179.6427 -177.0693 2.4481 0.2268 -179.2934 179.974 0.4538 0.3304 -179.7077 -179.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.16009999999983 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594504 0.000000 3.049308 2.717537 0.000000 2.372809 3.181604 4.345189 0.000000 4.278974 3.460213 5.135367 2.411898 0.000000 6.276820 5.598574 7.537274 4.043366 2.434744 0.000000 6.929059 6.943876 8.850819 4.675507 4.229162 2.382115 0.000000 6.232771 7.490437 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AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699610 0.000000 3.278752 2.648900 0.000000 2.374212 3.234372 4.365393 0.000000 4.130426 4.126084 5.151925 2.463081 0.000000 6.176552 6.134368 7.558807 4.117133 2.452625 0.000000 6.936799 7.167737 8.881296 4.751988 4.229389 2.346937 0.000000 6.482814 7.304636 8.990259 4.848476 6.113208 5.550785 3.784895 0.000000 1.477515 2.526301 2.960438 1.452394 3.019400 5.180909 6.138166 6.181364 0.000000 2.389225 1.440558 2.375896 2.543231 4.133725 6.228739 7.071079 6.749771 1.559157 0.000000 2.441625 2.507220 1.474875 3.731523 5.206358 7.479584 8.438018 7.985253 2.405200 1.551227 0.000000 1.501159 3.742970 2.520452 3.639866 5.296516 7.502699 8.343632 7.702404 2.410832 2.451737 1.553768 0.000000 2.454757 4.793500 3.809372 4.512731 6.520798 8.543462 9.050111 7.760250 3.581015 3.431157 2.594748 1.531022 0.000000 3.550049 3.920631 5.208942 1.405438 1.361616 2.724925 3.707910 4.866418 2.525766 3.646380 4.875497 4.854505 5.850575 0.000000 2.977455 4.050256 5.361485 1.392122 3.592955 4.625335 4.545052 3.657299 2.543419 3.241402 4.421974 4.198996 4.631993 2.277721 0.000000 4.518187 4.955916 6.500265 2.285615 2.485898 2.422825 2.466482 3.653820 3.687012 4.667779 5.987695 5.891362 6.653334 1.423100 2.294608 0.000000 4.240480 5.019317 6.572714 2.280475 3.638977 3.852334 3.253558 2.619679 3.690727 4.469139 5.752715 5.554067 6.003231 2.313618 1.404177 1.453495 0.000000 5.805580 6.002064 7.592989 3.609194 2.859680 1.375480 1.371590 4.175752 4.917880 5.917218 7.246820 7.190903 8.032911 2.417267 3.719270 1.431184 2.685541 0.000000 5.429555 5.289515 6.453094 3.615243 1.364273 1.367347 3.593931 6.295015 4.364423 5.435920 6.560324 6.646349 7.840580 2.264371 4.503514 2.727422 4.139815 2.355817 0.000000 5.400215 6.218530 7.856834 3.658941 4.972948 4.693099 3.334587 1.198894 5.016274 5.657070 6.914436 6.660172 6.865516 3.693649 2.526833 2.565955 1.421593 3.350503 5.274690 0.000000 2.154217 2.706045 2.790979 2.065619 2.517502 4.912793 6.270387 6.907887 1.106684 2.208391 2.813427 2.922086 4.315388 2.568199 3.392367 3.941301 4.316468 4.950577 3.870440 5.714753 0.000000 2.764513 2.050186 3.334885 2.694705 4.693033 6.513410 6.991364 6.136118 2.192020 1.103283 2.198945 2.883548 3.393553 3.920312 2.888896 4.651169 4.138791 5.980178 5.922871 5.136482 3.098295 0.000000 3.325177 2.977069 2.134414 4.584710 6.205609 8.412134 9.235087 8.461588 3.384392 2.226041 1.105980 2.225268 2.668445 5.791250 5.065318 6.804412 6.418436 8.101257 7.545244 7.463720 3.887625 2.471815 0.000000 2.114178 4.395549 2.546563 4.328287 5.597186 7.888533 8.934109 8.567978 3.033621 3.279602 2.189873 1.107919 2.186431 5.377680 5.052566 6.517385 6.341912 7.727273 6.920867 7.502412 3.189282 3.898699 2.869916 0.000000 2.633762 5.633254 4.643189 4.751639 6.738321 8.633038 9.037760 7.654666 4.004811 4.217641 3.531596 2.169566 1.103025 6.027274 4.760699 6.729509 6.040718 8.080420 8.000330 6.815973 4.713636 4.168843 3.749200 2.554452 0.000000 3.426156 5.327887 3.985929 5.520160 7.431156 9.543371 10.123107 8.805661 4.465711 4.095823 2.943873 2.183831 1.105976 6.846855 5.692095 7.707687 7.076103 9.081906 8.773566 7.930448 5.092459 4.106190 2.700590 2.504965 1.788668 0.000000 2.777891 4.609068 4.223018 4.353457 6.590998 8.459929 8.740574 7.120081 3.649757 3.269662 2.806103 2.190816 1.104884 5.752272 4.207394 6.393115 5.567298 7.813849 7.880685 6.297339 4.569669 2.882176 2.686214 3.110912 1.786485 1.794770 0.000000 2.876159 4.250941 5.359464 2.167699 4.566690 5.710716 5.500834 3.903235 2.839666 3.222359 4.190453 3.865604 3.959814 3.305721 1.086609 3.360326 2.253898 4.771978 5.557932 2.957519 3.867591 2.613590 4.656109 4.827044 4.085330 5.001229 3.374377 0.000000 3.934932 0.996211 2.082576 3.776932 4.256022 6.428035 7.727204 8.150187 2.834127 1.973659 2.514336 3.810778 5.032652 4.338951 4.785533 5.528792 5.755429 6.486054 5.418559 7.028191 2.663042 2.846117 3.061830 4.229967 5.880981 5.454333 5.047016 5.027816 0.000000 3.913946 3.550193 0.987296 5.283063 6.055346 8.484654 9.838252 9.872083 3.849207 3.264115 2.047498 2.872539 3.980559 6.149759 6.237740 7.447743 7.487418 8.544312 7.345478 8.751816 3.669503 4.126255 2.364967 2.632240 4.813669 3.893950 4.528849 6.150565 2.937259 0.000000 6.127679 5.814915 6.780051 4.531355 2.093854 2.090416 4.436491 7.366465 5.063354 6.093193 7.104090 7.245389 8.539706 3.259039 5.530903 3.820836 5.231143 3.325040 1.093729 6.362956 4.377175 6.702640 8.111201 7.390850 8.719837 9.414868 8.668893 6.563407 5.776790 7.614356 0.000000 7.047608 7.416528 9.186845 4.916852 4.878144 3.288823 1.018240 2.896032 6.358630 7.215349 8.588357 8.444207 8.989543 4.109534 4.415538 2.716552 3.024178 2.097000 4.443067 2.683955 6.656040 6.984276 9.311656 9.116573 8.942765 10.073108 8.586012 5.246999 8.071971 10.140791 5.358822 0.000000 7.807479 7.922739 9.630111 5.630038 4.756443 2.501161 1.018558 4.658513 6.968745 7.921270 9.285693 9.217096 9.986959 4.472622 5.529651 3.366081 4.264206 2.055630 3.863053 4.320069 6.991223 7.903301 10.111243 9.754365 9.970198 11.054841 9.713203 6.504957 8.422602 10.585187 4.509967 1.765097 0.000000 0.6059366 0.2088444 0.1729217 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= 221 221 221 221 221 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 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= 10731 NPrTT= 55737 LenC2= 9422 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.27D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -962.973792865526 -962.988256352540 -0.014463487014 -963.180446270392 -0.192189917852 -963.166576304548 0.013869965845 -963.248971624449 -0.082395319901 -963.257502252986 -0.008530628536 -963.257915907551 -0.000413654565 -963.258005690891 -0.000089783341 -963.258018968419 -0.000013277528 -963.258021828452 -0.000002860033 -963.257901307680 0.000120520772 -963.257901740343 -0.000000432663 -963.257901597969 0.000000142374 -963.257901795651 -0.000000197681 -963.257901815802 -0.000000020151 -963.257901816275 -0.000000000473 -963.257901816349 -0.000000000074 -963.257901816398 -0.000000000049 -963.257901816382 0.000000000016 -963.257901816 19 9.602413611561e+02 -5.385922949778e+03 1.894257070077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42202464e+00 3.86690677e-01 8.98607058e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017605023 0.008568651 0.016231710 -0.011382364 -0.004859002 -0.026030105 -0.009108396 -0.030587777 0.004870178 0.025576992 0.008023452 0.003560935 0.006132106 -0.010109680 0.002765238 -0.013835336 -0.005158479 -0.001440799 0.023944159 -0.019533088 0.004119546 -0.037941903 0.050088871 -0.008367950 -0.016604471 -0.003497466 0.014282602 0.004075765 -0.007598642 -0.001561223 0.013603412 0.018572476 -0.001856858 0.014234320 0.022574955 -0.010612991 0.000831981 0.005733500 0.001408193 0.015839969 -0.013617836 0.003792517 0.016420263 0.010589727 -0.002595390 -0.008409946 0.010890235 -0.001944849 -0.017258845 0.030304194 -0.004800718 -0.047237640 0.016012412 -0.005989326 0.001442314 -0.019973976 0.002623900 0.036064644 -0.050417266 0.008278858 -0.001747238 -0.010373444 -0.002896386 -0.002272440 0.000005982 -0.003497038 0.000658731 0.009134693 -0.008197225 0.005684503 -0.002246584 0.004774954 0.000458608 0.003864784 0.004228483 0.006521858 0.002557170 -0.002858760 -0.003380810 -0.000611563 -0.006386120 0.000316990 0.002712924 0.002120465 0.006674972 -0.013941056 0.009422784 0.013155513 -0.003331754 0.006559348 -0.000760635 -0.006952192 0.000658488 0.000052401 0.007588396 -0.000650576 -0.004144455 -0.004412618 -0.000011883 0.050417266 0.014525232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.282248443525 -963.282281551941 -0.000033108416 -963.282280228750 0.000001323190 -963.282281996313 -0.000001767563 -963.282282115456 -0.000000119142 -963.282282157760 -0.000000042305 -963.282282161311 -0.000000003551 -963.282282161578 -0.000000000266 -963.282282161589 -0.000000000011 -963.282282161574 0.000000000015 -963.282282162 10 9.589123137243e+02 -5.318406131939e+03 1.861571904603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802754 -18.787467 -18.773608 -14.078486 -14.027949 -14.019850 -14.004748 -13.998769 -10.005233 -10.001805 -9.988238 -9.983785 -9.980365 -9.979020 -9.967672 -9.963421 -9.957026 -9.954739 -9.934536 -9.913451 -0.987125 -0.965221 -0.942985 -0.938024 -0.904421 -0.861049 -0.841122 -0.796326 -0.774738 -0.734462 -0.707807 -0.701163 -0.652287 -0.618292 -0.605846 -0.591703 -0.561713 -0.548319 -0.535878 -0.515598 -0.501567 -0.489980 -0.471333 -0.463297 -0.460128 -0.431836 -0.430647 -0.422924 -0.413429 -0.409885 -0.395597 -0.389386 -0.379512 -0.377617 -0.370757 -0.356821 -0.346264 -0.336725 -0.325292 -0.320734 -0.309469 -0.306757 -0.304648 -0.291498 -0.261251 -0.250822 -0.249730 -0.245578 -0.241551 -0.222297 -0.209190 -0.197668 -0.077018 -0.049057 -0.037226 -0.027560 -0.006384 0.031702 0.046096 0.049862 0.053996 0.070339 0.073693 0.087055 0.093988 0.097789 0.102164 0.107149 0.115065 0.122957 0.125299 0.136312 0.140286 0.143026 0.155477 0.155998 0.165029 0.173947 0.178116 0.185370 0.195689 0.200462 0.202935 0.218715 0.226741 0.232374 0.238176 0.242163 0.251325 0.258386 0.262417 0.272054 0.278630 0.281660 0.287157 0.294600 0.295204 0.306702 0.322980 0.328775 0.331019 0.341455 0.347119 0.351223 0.362317 0.365730 0.371618 0.379795 0.388687 0.396530 0.398878 0.411112 0.418368 0.423916 0.426650 0.433987 0.448367 0.455683 0.465265 0.490898 0.494149 0.504345 0.506040 0.524783 0.528622 0.545687 0.558771 0.571159 0.577663 0.585213 0.604724 0.625284 0.631460 0.637253 0.647225 0.662254 0.692685 0.700932 0.711128 0.743503 0.754081 0.758277 0.774351 0.788656 0.807642 0.818693 0.829883 0.840573 0.855551 0.868327 0.885868 0.907665 0.913751 0.923779 0.943246 0.957988 0.982252 0.999739 1.013299 1.021883 1.025012 1.030944 1.033961 1.051218 1.061916 1.080258 1.090891 1.102046 1.112500 1.131538 1.151566 1.171767 1.201105 1.231357 1.241434 1.303000 1.315297 1.331358 1.379342 1.408991 1.448427 1.476685 1.555129 1.655846 1.752483 1.811220 22.308911 22.414545 22.479027 22.505707 22.539059 22.543742 22.578651 22.610895 22.617220 22.622343 22.668952 22.758089 31.448735 31.472536 31.499850 31.539464 31.557655 41.470235 41.518234 41.554443 29.118461 29.117013 29.117738 22.044140 22.045766 22.048022 22.045877 22.046169 15.958687 15.956558 15.958781 15.953049 15.957707 15.959258 15.954729 15.956306 15.947575 15.953932 15.951081 15.956110 2.226226 2.362424 2.605977 2.048510 1.899170 1.951787 2.214887 2.118993 1.724471 1.793114 1.710124 1.791526 1.615989 1.703395 1.676845 1.696025 1.617169 1.596394 1.431378 1.456242 1.594079 1.583354 1.494960 1.691808 1.634291 1.497831 1.392550 1.371115 1.460385 1.453563 1.449003 1.473416 1.439026 1.487384 1.345529 1.336035 1.347616 1.354211 2.191377 2.027048 1.878505 1.456957 1.634401 2.123488 2.275201 1.969976 1.780673 1.894704 1.801377 2.129527 1.934415 1.664747 1.723667 1.748251 1.970050 1.859410 1.717750 1.910085 1.640595 1.522696 1.952733 1.267922 1.982647 1.553021 1.429749 1.418936 1.451962 1.621221 2.027637 1.694405 1.514250 2.025412 1.654829 2.033308 1.466186 1.437835 1.834241 1.417925 1.763085 1.712342 2.073979 1.667155 1.757673 1.928703 1.474958 1.503583 1.649897 1.577191 1.503981 1.863843 1.922186 1.661684 1.435048 1.108936 1.741746 1.565633 1.552786 1.833897 1.753095 2.179273 2.272634 1.642703 1.504722 2.129040 1.893610 2.046329 1.792685 1.995114 1.831310 1.709331 2.322372 2.490812 1.717195 2.475930 2.087846 2.296373 2.208781 1.666867 1.736018 2.842344 1.861172 2.291292 2.044831 1.874129 2.353419 2.611376 2.143548 2.229729 2.600649 2.590806 2.548107 2.423830 1.947286 2.467433 2.088039 2.360860 2.348789 2.188882 2.438602 2.496907 2.237038 2.302296 2.559024 2.756751 2.538594 2.857664 2.882764 2.866325 3.698598 2.854387 2.879559 2.620424 2.976622 2.736227 2.843103 2.876307 3.035033 3.100229 2.556194 3.039547 2.866752 3.222357 2.758297 2.773847 2.765101 2.779784 2.817714 2.834942 2.870098 2.937172 2.919008 2.831916 2.909776 2.988573 3.062946 2.963318 3.198023 3.258848 3.488719 3.665291 3.848839 3.905910 4.071919 4.935478 5.040992 5.144877 57.409962 57.415100 57.398974 57.411096 57.405817 57.401753 57.407910 57.407978 57.374345 57.386382 57.402316 57.386794 80.070510 80.072401 80.059410 80.071302 80.069547 105.849916 105.845941 105.844248 9.589123137243D+02 PT5397.200S Mon Jul 3 02:20:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.248018 -0.400568 -0.450143 -0.119382 -0.028189 -0.036505 -0.642456 -0.030054 -0.117529 -0.174614 -0.182472 -0.066333 -0.706688 0.120137 -0.344138 -0.010731 0.258525 0.135301 -0.404933 -0.267026 0.293295 0.291051 0.251411 0.241787 0.246876 0.219646 0.218794 0.299239 0.366041 0.359514 0.249594 0.347737 0.330833 0.00000 -14.01985 -14.00475 -13.99877 -10.00523 -10.00181 -9.98824 -9.98379 -9.98037 -9.97902 -9.96767 -9.96342 -9.95703 -9.95474 -9.93454 -9.91345 -0.98713 -0.96522 -0.94299 -0.93802 -0.90442 -0.86105 -0.84112 -0.79633 -0.77474 -0.73446 -0.70781 -0.70116 -0.65229 -0.61829 -0.60585 -0.59170 -0.56171 -0.54832 -0.53588 -0.51560 -0.50157 -0.48998 -0.47133 -0.46330 -0.46013 -0.43184 -0.43065 -0.42292 -0.41343 -0.40988 -0.39560 -0.38939 -0.37951 -0.37762 -0.37076 -0.35682 -0.34626 -0.33673 -0.32529 -0.32073 -0.30947 -0.30676 -0.30465 -0.29150 -0.26125 -0.25082 -0.24973 -0.24558 -0.24155 -0.22230 -0.20919 -0.19767 -0.07702 -0.04906 -0.03723 -0.02756 -0.00638 0.03170 0.04610 0.04986 0.05400 0.07034 0.07369 0.08706 0.09399 0.09779 0.10216 0.10715 0.11506 0.12296 0.12530 0.13631 0.14029 0.14303 0.15548 0.15600 0.16503 0.17395 0.17812 0.18537 0.19569 0.20046 0.20293 0.21872 0.22674 0.23237 0.23818 0.24216 0.25133 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85925 0.94976 0.93191 0.97907 1.17491 1.23760 0.22169 0.37005 0.41504 1.13234 0.85945 0.94672 0.91076 1.26706 0.98961 1.18784 0.47779 0.22335 0.42938 1.13231 0.85954 0.93771 0.92204 1.06823 1.05712 1.32285 0.30402 0.36094 0.52150 1.15917 0.83101 0.83040 0.69385 0.98238 1.00128 1.11448 0.07953 0.09028 0.36602 1.15973 0.83033 0.88416 0.75029 1.08766 0.94682 0.90240 0.18137 0.03975 0.27191 1.15972 0.83039 0.88410 0.73013 1.07896 0.95971 0.90023 0.18489 0.06622 0.27757 1.15906 0.83133 0.81996 0.74647 0.96427 1.02258 1.16762 0.19123 0.23999 0.48518 1.16042 0.82963 0.94793 0.78175 0.91261 0.93107 0.86340 0.19845 0.19093 0.23585 1.17445 0.81402 0.75159 0.57069 0.77428 0.89580 0.86540 -0.01359 0.13481 0.08706 1.17442 0.81401 0.74366 0.54915 0.87490 0.82638 0.85949 0.04089 0.16010 0.11923 1.17445 0.81406 0.74397 0.57660 0.91123 0.73202 0.90168 0.19181 0.00758 0.12837 1.17449 0.81403 0.74754 0.53892 0.71376 0.91552 0.90536 0.03508 0.04608 0.11755 1.17423 0.81433 0.72710 0.68894 0.91906 0.86638 0.93403 0.20710 0.12876 0.24292 1.17429 0.81400 0.76651 0.26093 0.86567 0.88309 0.83897 0.09084 -0.00567 0.17457 1.17434 0.81407 0.75699 0.54677 0.92394 0.85791 0.80900 0.07684 0.15093 0.20868 1.17418 0.81388 0.74206 0.46692 0.91155 0.88487 0.86577 -0.00721 -0.03959 0.21336 1.17416 0.81404 0.73896 0.41083 0.89801 0.88331 0.88965 -0.16405 -0.10184 0.19241 1.17441 0.81401 0.77478 0.26796 0.88152 0.87719 0.78685 0.05617 0.05448 0.15648 1.17446 0.81422 0.78226 0.47132 0.83797 0.93939 0.77875 0.20814 0.16008 0.20432 1.17457 0.81361 0.78328 0.31958 0.85848 0.87324 0.80549 0.22099 0.19528 0.21038 0.50817 0.20654 0.51719 0.21781 0.51541 0.24697 0.51459 0.25272 0.50690 0.24274 0.50778 0.28102 0.50922 0.27272 0.50986 0.20188 0.47176 0.15536 0.48322 0.15218 0.51570 0.23870 0.48731 0.16135 0.48597 0.17692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.271732 -0.424297 -0.486266 -0.148385 -0.054423 -0.071913 -0.627680 -0.052049 -0.054503 -0.162219 -0.181752 -0.008334 -0.702852 0.136803 -0.319473 -0.025785 0.264521 0.156141 -0.370910 -0.254906 0.285291 0.265006 0.237627 0.232688 0.250360 0.211199 0.218056 0.288260 0.372886 0.364603 0.245597 0.351335 0.337109 0.00000 2.65194972e+00 1.31663625e-01 1.94427471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7406 0.3347 0.4942 6.7670 -79.7112 -128.1941 -126.0515 9.8234 -1.6292 0.7556 31.6077 -16.8752 -14.7326 9.8234 -1.6292 0.7556 122.8895 -53.5956 35.4735 71.2711 -39.4953 21.0013 3.0324 -1.2451 22.0248 -24.5381 -4282.3697 -1914.9992 -611.8037 -51.9448 39.6944 73.1720 176.6425 46.6615 110.5089 -1453.3968 -1121.0655 -415.5038 115.1818 -62.0581 8.4939 0 -963.2822822 3.411E-9 5.905E-5 23.4995564,-12.5462645,-10.9532918,7.3034892,-1.2112395,0.561745 C01 [X(C12H13N5O3)] 2.6519497 0.1316636 0.1944275 @ -0.000044984 -0.000050403 0.000026147 -0.000044818 0.000001688 0.000077491 0.000062275 -0.000022693 0.000064913 -0.000118355 -0.000237303 0.000200947 0.000002803 0.000028866 -0.000010587 0.000051199 0.000062379 -0.000009740 -0.000051362 0.000034962 0.000018702 0.000018426 -0.000026112 0.000047254 0.000066866 0.000105498 -0.000115758 -0.000013704 -0.000009816 -0.000017753 -0.000104464 0.000036059 0.000021577 0.000047515 -0.000061360 -0.000059251 0.000089109 0.000012691 -0.000000692 0.000148953 0.000113693 -0.000005951 -0.000047412 0.000117063 -0.000136367 -0.000072728 -0.000032154 -0.000095258 0.000009615 -0.000005135 0.000123086 0.000035482 -0.000099567 -0.000038072 -0.000073895 -0.000024324 0.000047283 0.000005580 0.000048968 -0.000065485 0.000006777 -0.000011015 0.000008647 0.000004473 0.000009435 -0.000031398 0.000018053 0.000001716 0.000021947 0.000012158 0.000017420 -0.000011057 -0.000040359 -0.000013380 0.000006198 -0.000028121 0.000008398 -0.000001281 -0.000004593 0.000011630 0.000010577 0.000007155 -0.000009517 0.000003140 0.000018772 0.000021583 -0.000031582 0.000009884 -0.000015954 -0.000028028 0.000011329 -0.000007381 -0.000021601 0.000011303 -0.000003350 0.000002820 0.000007069 -0.000002581 -0.000000869 262.16009999999983 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000128252 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16009999999983 0 1 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1497.inp" -scrdir="/scratch/" chk=000128252-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 000128252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000342 0.000090 0.062963 0.020709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.039333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.6396478955 226 532 226 72 72 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 0 262.16009999999983 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699610 0.000000 3.278752 2.648900 0.000000 2.374213 3.234372 4.365393 0.000000 4.130427 4.126085 5.151925 2.463081 0.000000 6.176553 6.134368 7.558807 4.117134 2.452625 0.000000 6.936799 7.167738 8.881296 4.751988 4.229389 2.346938 0.000000 6.482814 7.304636 8.990259 4.848475 6.113208 5.550784 3.784894 0.000000 1.477515 2.526302 2.960438 1.452394 3.019400 5.180909 6.138166 6.181364 0.000000 2.389224 1.440558 2.375896 2.543231 4.133725 6.228739 7.071079 6.749771 1.559157 0.000000 2.441624 2.507220 1.474875 3.731523 5.206358 7.479584 8.438017 7.985252 2.405199 1.551227 0.000000 1.501158 3.742969 2.520452 3.639866 5.296516 7.502699 8.343632 7.702403 2.410832 2.451737 1.553767 0.000000 2.454756 4.793500 3.809372 4.512731 6.520799 8.543462 9.050111 7.760250 3.581016 3.431157 2.594748 1.531022 0.000000 3.550049 3.920632 5.208942 1.405439 1.361617 2.724925 3.707909 4.866418 2.525766 3.646380 4.875497 4.854505 5.850575 0.000000 2.977455 4.050256 5.361485 1.392123 3.592956 4.625336 4.545052 3.657298 2.543419 3.241402 4.421973 4.198996 4.631994 2.277722 0.000000 4.518187 4.955916 6.500264 2.285614 2.485898 2.422825 2.466482 3.653820 3.687012 4.667778 5.987694 5.891362 6.653334 1.423100 2.294608 0.000000 4.240480 5.019317 6.572714 2.280475 3.638977 3.852334 3.253558 2.619679 3.690727 4.469139 5.752715 5.554067 6.003231 2.313618 1.404177 1.453494 0.000000 5.805580 6.002065 7.592989 3.609194 2.859681 1.375480 1.371590 4.175751 4.917880 5.917217 7.246820 7.190903 8.032911 2.417267 3.719270 1.431184 2.685541 0.000000 5.429555 5.289515 6.453094 3.615243 1.364272 1.367347 3.593931 6.295015 4.364423 5.435919 6.560324 6.646349 7.840580 2.264371 4.503515 2.727423 4.139815 2.355817 0.000000 5.400215 6.218530 7.856834 3.658941 4.972948 4.693099 3.334586 1.198894 5.016274 5.657070 6.914436 6.660172 6.865517 3.693649 2.526834 2.565955 1.421593 3.350502 5.274690 0.000000 2.154217 2.706046 2.790978 2.065619 2.517502 4.912793 6.270387 6.907886 1.106683 2.208391 2.813427 2.922086 4.315388 2.568198 3.392367 3.941300 4.316468 4.950577 3.870439 5.714753 0.000000 2.764512 2.050187 3.334885 2.694705 4.693034 6.513411 6.991364 6.136118 2.192020 1.103283 2.198944 2.883547 3.393553 3.920312 2.888896 4.651169 4.138791 5.980179 5.922872 5.136482 3.098295 0.000000 3.325177 2.977069 2.134414 4.584710 6.205610 8.412134 9.235087 8.461588 3.384392 2.226042 1.105981 2.225267 2.668444 5.791250 5.065318 6.804412 6.418436 8.101257 7.545244 7.463721 3.887625 2.471816 0.000000 2.114177 4.395548 2.546563 4.328287 5.597186 7.888533 8.934108 8.567976 3.033621 3.279601 2.189873 1.107919 2.186430 5.377680 5.052566 6.517384 6.341911 7.727273 6.920866 7.502412 3.189282 3.898698 2.869916 0.000000 2.633762 5.633254 4.643189 4.751639 6.738322 8.633039 9.037760 7.654666 4.004811 4.217641 3.531596 2.169567 1.103025 6.027275 4.760699 6.729508 6.040718 8.080420 8.000330 6.815974 4.713636 4.168842 3.749199 2.554452 0.000000 3.426155 5.327886 3.985929 5.520160 7.431156 9.543371 10.123107 8.805660 4.465711 4.095823 2.943873 2.183831 1.105976 6.846855 5.692095 7.707686 7.076103 9.081906 8.773566 7.930449 5.092459 4.106190 2.700589 2.504964 1.788668 0.000000 2.777891 4.609069 4.223019 4.353457 6.590999 8.459929 8.740574 7.120081 3.649758 3.269662 2.806104 2.190816 1.104884 5.752272 4.207395 6.393115 5.567298 7.813849 7.880685 6.297339 4.569669 2.882176 2.686214 3.110911 1.786484 1.794770 0.000000 2.876159 4.250942 5.359464 2.167699 4.566690 5.710716 5.500833 3.903234 2.839666 3.222360 4.190453 3.865605 3.959814 3.305721 1.086609 3.360325 2.253897 4.771977 5.557932 2.957519 3.867591 2.613591 4.656110 4.827044 4.085330 5.001230 3.374378 0.000000 3.934932 0.996211 2.082576 3.776931 4.256023 6.428035 7.727203 8.150187 2.834127 1.973658 2.514336 3.810778 5.032652 4.338951 4.785532 5.528791 5.755429 6.486055 5.418559 7.028190 2.663042 2.846118 3.061830 4.229967 5.880980 5.454332 5.047017 5.027816 0.000000 3.913946 3.550192 0.987296 5.283062 6.055346 8.484654 9.838251 9.872082 3.849207 3.264115 2.047497 2.872539 3.980559 6.149759 6.237740 7.447742 7.487418 8.544312 7.345478 8.751816 3.669503 4.126255 2.364966 2.632240 4.813668 3.893950 4.528850 6.150565 2.937259 0.000000 6.127680 5.814915 6.780051 4.531355 2.093853 2.090416 4.436491 7.366465 5.063354 6.093192 7.104090 7.245389 8.539706 3.259039 5.530904 3.820836 5.231142 3.325040 1.093729 6.362955 4.377174 6.702641 8.111201 7.390850 8.719838 9.414868 8.668893 6.563407 5.776790 7.614356 0.000000 7.047609 7.416528 9.186844 4.916852 4.878144 3.288823 1.018239 2.896033 6.358631 7.215349 8.588357 8.444208 8.989543 4.109535 4.415539 2.716552 3.024179 2.097000 4.443067 2.683955 6.656040 6.984277 9.311657 9.116573 8.942766 10.073109 8.586013 5.246999 8.071971 10.140791 5.358822 0.000000 7.807480 7.922740 9.630111 5.630038 4.756443 2.501161 1.018558 4.658513 6.968745 7.921270 9.285693 9.217097 9.986960 4.472622 5.529652 3.366082 4.264206 2.055631 3.863054 4.320069 6.991223 7.903302 10.111244 9.754365 9.970199 11.054842 9.713204 6.504957 8.422602 10.585187 4.509967 1.765097 0.000000 C12H13N5O3 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 0 262.16009999999983 AuxInfo=1/0/N:13,20,15,19,12,17,16,11,10,18,14,9,8,7,6,5,4,3,2,1/CRV:2.2,3.3,4.3,6.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:33OOONN2N2NN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;;;s1s4;s2s9;s3s10;s1s11;s12;s4s5;s4;s14;s15s16;s6s7s16;s5s6;s8s17;s9;s10;s11;s12;s13;s13;s13;s15;s2;s3;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6059366 0.2088444 0.1729217 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= 10731 NPrTT= 55737 LenC2= 9422 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.27D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -963.014099902408 -963.004797363950 0.009302538459 -963.189977562968 -0.185180199018 -963.172024253749 0.017953309219 -963.270747981869 -0.098723728120 -963.281502896950 -0.010754915082 -963.282108407683 -0.000605510732 -963.282255264644 -0.000146856961 -963.282278298939 -0.000023034295 -963.282282444566 -0.000004145626 -963.282289478704 -0.000007034138 -963.282289840091 -0.000000361387 -963.282289637359 0.000000202732 -963.282289919626 -0.000000282267 -963.282289949259 -0.000000029633 -963.282289949788 -0.000000000529 -963.282289949918 -0.000000000130 -963.282289949876 0.000000000042 -963.282289949890 -0.000000000014 -963.282289950 19 9.589121702759e+02 -5.318405781140e+03 1.861571673018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 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= 1.11D-14 1.00D-09 XBig12= 5.34D+02 1.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.33D+02 3.44D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.52D+00 1.14D-01. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.32D-03 4.27D-03. 79 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.78D-07 5.85D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.77D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.43D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.821 8.728 194.115 8.775 12.182 97.915 447.705 49.983 388.428 24.467 38.633 160.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2723S Mon Jul 3 02:32:45 2017 -18.80276 -18.78749 -18.77360 -14.07848 -14.02795 -14.01985 -14.00475 -13.99877 -10.00524 -10.00181 -9.98824 -9.98379 -9.98037 -9.97902 -9.96767 -9.96342 -9.95703 -9.95474 -9.93454 -9.91345 -0.98713 -0.96522 -0.94298 -0.93802 -0.90442 -0.86105 -0.84112 -0.79633 -0.77474 -0.73446 -0.70781 -0.70117 -0.65229 -0.61829 -0.60585 -0.59170 -0.56172 -0.54832 -0.53588 -0.51560 -0.50157 -0.48998 -0.47134 -0.46330 -0.46013 -0.43184 -0.43065 -0.42292 -0.41343 -0.40989 -0.39560 -0.38939 -0.37951 -0.37761 -0.37076 -0.35682 -0.34626 -0.33673 -0.32530 -0.32074 -0.30947 -0.30676 -0.30465 -0.29150 -0.26126 -0.25082 -0.24973 -0.24558 -0.24156 -0.22230 -0.20919 -0.19767 -0.07702 -0.04906 -0.03723 -0.02757 -0.00639 0.03169 0.04608 0.04985 0.05400 0.07034 0.07369 0.08704 0.09398 0.09778 0.10216 0.10715 0.11505 0.12296 0.12529 0.13631 0.14029 0.14302 0.15546 0.15600 0.16503 0.17395 0.17811 0.18537 0.19568 0.20046 0.20292 0.21868 0.22674 0.23237 0.23817 0.24217 0.25129 0.25838 0.26240 0.27204 0.27860 0.28165 0.28717 0.29460 0.29520 0.30671 0.32295 0.32877 0.33100 0.34144 0.34712 0.35123 0.36232 0.36576 0.37161 0.37978 0.38869 0.39651 0.39889 0.41111 0.41836 0.42390 0.42666 0.43397 0.44836 0.45565 0.46523 0.49090 0.49412 0.50434 0.50602 0.52470 0.52861 0.54568 0.55874 0.57116 0.57763 0.58521 0.60472 0.62528 0.63146 0.63725 0.64722 0.66224 0.69268 0.70095 0.71111 0.74351 0.75410 0.75831 0.77433 0.78865 0.80763 0.81867 0.82988 0.84055 0.85555 0.86834 0.88586 0.90763 0.91375 0.92378 0.94325 0.95799 0.98224 0.99975 1.01331 1.02191 1.02500 1.03094 1.03395 1.05123 1.06192 1.08027 1.09089 1.10208 1.11253 1.13156 1.15155 1.17178 1.20106 1.23135 1.24142 1.30302 1.31529 1.33136 1.37935 1.40899 1.44839 1.47661 1.55513 1.65584 1.75246 1.81119 22.30891 22.41455 22.47903 22.50571 22.53906 22.54374 22.57864 22.61089 22.61722 22.62235 22.66895 22.75808 31.44873 31.47254 31.49985 31.53946 31.55765 41.47023 41.51823 41.55443 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.271699 -0.424272 -0.486233 -0.148272 -0.054280 -0.071846 -0.627636 -0.052050 -0.054538 -0.162324 -0.181863 -0.008179 -0.702873 0.136630 -0.319569 -0.025826 0.264500 0.156060 -0.370880 -0.254908 0.285309 0.265040 0.237663 0.232653 0.250343 0.211192 0.218049 0.288293 0.372896 0.364615 0.245578 0.351328 0.337102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N N N N C C C C C C C C C C C C -0.271699 -0.051377 -0.121618 -0.148272 -0.054280 -0.071846 0.060795 -0.052050 0.230771 0.102716 0.055800 0.224474 -0.023289 0.136630 -0.031277 -0.025826 0.264500 0.156060 -0.125302 -0.254908 0.00000 -2.65186609e+00 -1.93683023e-03 -2.35158108e-01 2.37821222e+02 8.72789342e+00 1.94115325e+02 8.77479623e+00 1.21819335e+01 9.79146421e+01 -7.0667 -0.0012 -0.0010 -0.0006 2.1278 7.6757 24.7406 39.6575 53.5432 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 24.1205 39.6226 53.4904 63.0983 91.4724 104.9929 135.7926 167.9408 197.8231 201.5277 220.1649 222.6740 248.8930 269.8893 279.2577 301.4497 323.9509 328.4168 402.3069 442.0015 477.4644 495.9026 499.4872 506.5187 510.0861 532.6368 546.0554 555.3913 567.4688 575.9677 637.6131 647.2340 661.8353 669.9803 685.0603 727.6631 797.4674 811.3630 816.9076 836.4786 867.0080 903.2619 930.1015 942.9529 962.1822 964.5748 995.7914 1007.8148 1054.7967 1067.1557 1103.6454 1106.7153 1123.1184 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