Gaussian 09 GINC-KIMIK2028 CBGUSER 000230938 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15669999999983 0 1 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31919.inp" -scrdir="/scratch/" chk=000230938.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230938 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 9 9 9 11 13 13 13 14 14 14 15 18 18 18 19 19 19 16 18 16 4 10 14 11 10 15 12 15 12 25 26 17 10 11 12 13 17 20 21 22 23 24 16 19 27 28 29 30 31 1.364 1.4686 1.2026 1.3696 1.3904 1.4691 1.3605 1.3799 1.35 1.3777 1.3729 1.3785 1.0061 1.0149 1.1553 1.4474 1.4362 1.4266 1.4904 1.4528 1.1209 1.1259 1.1065 1.1067 1.1089 1.5203 1.5125 1.1041 1.106 1.0962 1.0987 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 10 3 10 12 12 12 25 10 10 11 3 3 5 4 4 9 6 6 7 11 11 11 17 17 20 3 3 3 22 22 23 5 5 6 1 1 2 1 1 1 19 19 27 18 18 18 29 29 30 1 3 3 3 4 5 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 10 14 14 11 15 15 25 26 26 11 12 12 5 9 9 9 13 13 7 9 9 17 20 21 20 21 21 22 23 24 23 24 24 6 16 16 2 15 15 19 27 28 27 28 28 29 30 31 30 31 31 117.6635 110.9316 121.3993 127.6679 107.8911 112.9234 118.1026 120.2986 118.6321 115.9531 104.7753 115.8476 139.3744 128.6587 106.4121 124.9267 109.9886 120.7972 129.1853 116.6051 119.8653 123.4651 112.2197 109.6153 109.9329 110.449 109.426 104.946 110.6826 110.6712 109.7628 108.1596 108.795 108.7137 128.3267 116.7117 114.955 124.9605 107.9842 127.0517 109.877 108.4099 100.1861 112.9986 113.4922 111.0236 111.5754 111.5127 111.3384 107.8081 107.5063 106.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 8 8 17 17 13 13 1 1 -1 -2 180.1921 estimate D2E/DX2|estimate D2E/DX2 179.3003 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 18 18 16 16 16 10 14 4 4 14 14 4 4 4 10 10 10 3 3 15 15 10 10 15 15 12 12 25 25 26 26 11 11 12 12 10 10 12 12 10 10 11 11 4 4 4 9 9 9 5 5 6 6 1 1 1 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 4 4 10 10 10 10 14 14 14 14 14 14 11 11 10 10 15 15 12 12 15 15 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 2 15 19 27 28 11 11 5 9 5 9 22 23 24 22 23 24 9 13 3 9 6 16 7 9 5 16 6 9 6 9 3 5 3 5 4 13 4 13 6 7 6 7 17 20 21 17 20 21 1 2 1 2 29 30 31 29 30 31 29 30 31 -2.0837 178.5684 -75.2312 48.7008 165.0578 -0.1432 -179.7613 179.3419 -0.0986 -1.0699 179.4896 -56.5127 63.3878 -176.6166 123.938 -116.1616 3.8341 0.3324 -177.8853 -179.2796 0.0657 -0.836 178.1731 176.6036 -0.5765 1.1227 -177.901 162.4298 -20.5017 8.7289 -174.2026 0.2848 -179.1822 179.8035 0.3364 -0.3836 177.6411 -179.7183 -1.6935 -0.0631 -177.0405 179.2221 2.2447 -120.0259 116.8653 1.9999 62.1351 -60.9737 -175.839 89.7154 -89.615 -91.142 89.5276 -170.2686 -49.6471 69.6149 68.5149 -170.8636 -51.6016 -59.034 61.5875 -179.1505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8336 LenP2D= 26988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.68D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00327 0.00555 0.00715 0.00785 0.01280 0.01373 0.01649 0.01700 0.01768 0.01873 0.01920 0.02009 0.02124 0.02240 0.02291 0.02577 0.03587 0.05142 0.05606 0.05676 0.05840 0.05855 0.06756 0.07410 0.07560 0.07720 0.08469 0.08673 0.11606 0.13784 0.15487 0.15795 0.15979 0.15995 0.16005 0.16018 0.16039 0.16054 0.16106 0.16480 0.21683 0.23159 0.23475 0.24489 0.24818 0.24985 0.24996 0.25005 0.25034 0.25185 0.25197 0.25781 0.26931 0.29406 0.30579 0.31100 0.31151 0.31681 0.32767 0.32957 0.32974 0.33050 0.33229 0.33513 0.33759 0.33973 0.34169 0.35733 0.36085 0.36364 0.37499 0.39462 0.44362 0.45231 0.45363 0.46496 0.46847 0.47360 0.48992 0.49297 0.49946 0.51070 0.51389 0.53668 0.90904 1.21976 RFO step: Lambda=-1.78798920D-07. 1 2 3 0.00131505 0.00000138 0.00000000 0.00000101 0.00000023 0.00000023 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 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 2.62635 2.82990 2.36452 2.63414 2.61411 2.76254 2.57940 2.57443 2.57502 2.59129 2.58511 2.58785 1.92609 1.92801 2.25522 2.71592 2.71842 2.72259 2.86327 2.78456 2.09529 2.08869 2.08373 2.08343 2.08067 2.86151 2.89408 2.08703 2.08151 2.08989 2.08554 2.08353 2.02296 1.94389 2.11506 2.22423 1.85155 1.95939 2.08136 2.14275 2.03396 2.08498 1.82689 1.99985 2.45643 2.19973 1.86559 2.21775 1.93670 2.04167 2.30230 2.02420 2.08310 2.17588 1.99117 1.92895 1.88439 1.88145 1.91089 1.86290 1.92586 1.92440 1.87449 1.90593 1.91640 1.91664 2.22243 2.05663 2.00391 2.16987 1.94013 2.17319 1.93169 1.89589 1.80295 1.94275 1.95852 1.92650 1.91371 1.93455 1.93348 1.88927 1.88939 1.90234 3.11890 3.10417 0.00139 3.14076 -1.47460 0.66324 2.70901 0.00229 3.13911 3.11406 -0.01218 -0.02240 3.13454 -1.05626 1.05061 3.13850 2.07974 -2.09657 -0.00868 0.00877 -3.06586 -3.10527 0.01792 -0.04571 3.07213 -3.09125 0.05007 0.01267 -3.10579 2.92365 -0.21765 0.00494 -3.13636 0.01648 -3.10956 -3.11988 0.03727 -0.01587 3.04551 3.11821 -0.10361 -0.07047 3.07082 3.07912 -0.06277 -2.37968 1.78019 -0.25137 0.84598 -1.27734 2.97429 0.58359 -2.56023 -2.57881 0.56056 -3.04765 -0.96286 1.15125 1.12526 -3.07313 -0.95902 -1.04367 1.04112 -3.12795 -0.00009 0.00003 0.00006 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00010 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00010 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00009 0.00012 -0.00002 0.00000 0.00002 0.00010 -0.00001 -0.00002 0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00008 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00003 0.00042 -0.00025 0.00001 0.00024 0.00027 0.00023 -0.00009 -0.00002 0.00003 0.00011 -0.00004 0.00003 -0.00028 -0.00028 -0.00028 -0.00019 -0.00020 -0.00019 0.00004 -0.00002 0.00002 -0.00007 0.00015 -0.00001 -0.00004 -0.00005 -0.00010 0.00006 0.00006 0.00006 -0.00005 -0.00005 -0.00007 0.00000 -0.00013 -0.00005 0.00002 0.00008 0.00010 0.00016 0.00011 0.00011 0.00003 0.00003 -0.00042 -0.00049 -0.00044 -0.00049 -0.00056 -0.00051 0.00033 0.00059 0.00019 0.00045 0.00015 0.00010 0.00015 0.00014 0.00009 0.00014 0.00017 0.00013 0.00017 -0.00023 0.00009 0.00007 0.00017 -0.00004 -0.00001 -0.00004 0.00000 0.00009 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00003 0.00008 -0.00003 -0.00008 0.00004 0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00009 -0.00008 -0.00006 0.00014 0.00007 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00005 -0.00009 0.00000 0.00003 -0.00005 -0.00003 0.00030 -0.00028 0.00004 -0.00002 -0.00002 -0.00014 0.00003 0.00003 -0.00003 0.00008 0.00005 -0.00002 0.00006 0.00007 -0.00003 0.00009 -0.00016 0.00003 -0.00018 0.00015 0.00003 0.00004 -0.00007 -0.00016 -0.00002 0.00002 0.00000 0.00014 0.00001 0.00026 0.00004 -0.00024 0.00012 -0.00015 -0.00003 -0.00004 0.00030 0.00065 0.00088 -0.00156 -0.00167 -0.00166 -0.00121 -0.00071 0.00027 0.00147 -0.00027 0.00093 0.00198 0.00197 0.00184 0.00257 0.00256 0.00243 0.00046 0.00069 0.00134 -0.00010 -0.00036 -0.00016 0.00061 0.00016 0.00034 0.00014 -0.00049 -0.00002 -0.00028 0.00019 -0.00111 0.00011 -0.00068 0.00053 0.00041 0.00017 -0.00021 -0.00045 -0.00054 -0.00103 0.00011 -0.00037 0.00184 0.00196 0.00187 0.00211 0.00223 0.00213 0.00107 0.00131 0.00125 0.00149 -0.00196 -0.00163 -0.00180 -0.00183 -0.00150 -0.00167 -0.00196 -0.00162 -0.00180 -0.00021 0.00010 0.00006 0.00014 -0.00004 0.00001 -0.00004 0.00002 0.00008 0.00006 -0.00005 0.00001 0.00001 0.00000 0.00004 0.00009 -0.00001 -0.00006 0.00006 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00006 -0.00009 -0.00003 0.00012 0.00010 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00004 -0.00008 -0.00002 0.00004 -0.00004 -0.00006 0.00021 -0.00016 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00004 0.00007 -0.00003 0.00008 -0.00015 0.00004 -0.00017 0.00013 0.00000 0.00004 -0.00004 -0.00008 -0.00006 0.00001 0.00000 0.00012 0.00000 0.00021 0.00002 -0.00020 0.00011 -0.00013 -0.00001 -0.00002 0.00072 0.00040 0.00089 -0.00132 -0.00141 -0.00143 -0.00131 -0.00073 0.00031 0.00158 -0.00031 0.00096 0.00170 0.00168 0.00156 0.00237 0.00236 0.00224 0.00050 0.00066 0.00136 -0.00017 -0.00022 -0.00017 0.00057 0.00012 0.00024 0.00020 -0.00044 0.00004 -0.00034 0.00014 -0.00119 0.00010 -0.00081 0.00048 0.00043 0.00025 -0.00011 -0.00029 -0.00043 -0.00092 0.00014 -0.00035 0.00142 0.00147 0.00143 0.00162 0.00167 0.00163 0.00140 0.00190 0.00144 0.00194 -0.00181 -0.00153 -0.00166 -0.00169 -0.00140 -0.00153 -0.00178 -0.00150 -0.00163 2.62614 2.83000 2.36458 2.63428 2.61407 2.76255 2.57936 2.57445 2.57509 2.59135 2.58506 2.58786 1.92610 1.92801 2.25526 2.71601 2.71841 2.72253 2.86333 2.78458 2.09528 2.08866 2.08371 2.08345 2.08067 2.86155 2.89409 2.08702 2.08151 2.08989 2.08552 2.08356 2.02302 1.94379 2.11503 2.22435 1.85165 1.95936 2.08135 2.14272 2.03396 2.08498 1.82692 1.99988 2.45635 2.19972 1.86563 2.21771 1.93665 2.04188 2.30213 2.02422 2.08308 2.17589 1.99113 1.92897 1.88440 1.88142 1.91091 1.86293 1.92585 1.92444 1.87456 1.90590 1.91648 1.91649 2.22247 2.05645 2.00404 2.16986 1.94017 2.17315 1.93160 1.89584 1.80296 1.94275 1.95864 1.92650 1.91391 1.93457 1.93328 1.88938 1.88926 1.90232 3.11888 3.10489 0.00179 -3.14153 -1.47592 0.66183 2.70759 0.00098 3.13839 3.11437 -0.01060 -0.02271 3.13550 -1.05456 1.05229 3.14006 2.08212 -2.09421 -0.00644 0.00927 -3.06520 -3.10391 0.01775 -0.04593 3.07196 -3.09068 0.05019 0.01291 -3.10559 2.92321 -0.21761 0.00461 -3.13622 0.01529 -3.10946 -3.12069 0.03774 -0.01544 3.04576 3.11810 -0.10389 -0.07090 3.06990 3.07927 -0.06312 -2.37826 1.78166 -0.24994 0.84760 -1.27567 2.97592 0.58499 -2.55833 -2.57737 0.56250 -3.04947 -0.96439 1.14959 1.12357 -3.07453 -0.96055 -1.04545 1.03963 -3.12957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.005199 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.580168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 9 9 9 11 13 13 13 14 14 14 15 18 18 18 19 19 19 16 18 16 4 10 14 11 10 15 12 15 12 25 26 17 10 11 12 13 17 20 21 22 23 24 16 19 27 28 29 30 31 1.3898 1.4975 1.2512 1.3939 1.3833 1.4619 1.365 1.3623 1.3626 1.3713 1.368 1.3694 1.0192 1.0203 1.1934 1.4372 1.4385 1.4407 1.5152 1.4735 1.1088 1.1053 1.1027 1.1025 1.101 1.5142 1.5315 1.1044 1.1015 1.1059 1.1036 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 4 4 10 3 10 12 12 12 25 10 10 11 3 3 5 4 4 9 6 6 7 11 11 11 17 17 20 3 3 3 22 22 23 5 5 6 1 1 2 1 1 1 19 19 27 18 18 18 29 29 30 1 3 3 3 4 5 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 18 10 14 14 11 15 15 25 26 26 11 12 12 5 9 9 9 13 13 7 9 9 17 20 21 20 21 21 22 23 24 23 24 24 6 16 16 2 15 15 19 27 28 27 28 28 29 30 31 30 31 31 115.9069 111.3764 121.1839 127.439 106.086 112.2649 119.2534 122.7703 116.5372 119.4604 104.673 114.5828 140.743 126.0355 106.8903 127.0677 110.965 116.9793 131.912 115.9781 119.353 124.6689 114.0856 110.521 107.9674 107.7991 109.4857 106.7364 110.3434 110.2599 107.4004 109.2016 109.8016 109.8156 127.3357 117.836 114.8158 124.3241 111.1612 124.5145 110.6774 108.6266 103.3015 111.3112 112.2149 110.3803 109.6473 110.8414 110.78 108.2469 108.2543 108.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 8 17 13 1 -1 178.6995 -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 18 18 16 16 16 10 14 4 4 14 14 4 4 4 10 10 10 3 3 15 15 10 10 15 15 12 12 25 25 26 26 11 11 12 12 10 10 12 12 10 10 11 11 4 4 4 9 9 9 5 5 6 6 1 1 1 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 4 4 10 10 10 10 14 14 14 14 14 14 11 11 10 10 15 15 12 12 15 15 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 2 15 19 27 28 11 11 5 9 5 9 22 23 24 22 23 24 9 13 3 9 6 16 7 9 5 16 6 9 6 9 3 5 3 5 4 13 4 13 6 7 6 7 17 20 21 17 20 21 1 2 1 2 29 30 31 29 30 31 29 30 0.0798 -180.0475 -84.4881 38.0009 155.2149 0.1309 179.858 178.4227 -0.698 -1.2832 179.5961 -60.5194 60.1954 179.8226 119.1605 -120.1248 -0.4975 0.5022 -175.6609 -177.9186 1.0268 -2.6192 176.0202 -177.1154 2.8688 0.7259 -177.9485 167.5128 -12.4706 0.2833 -179.7001 0.944 -178.1647 -178.7561 2.1351 -0.9091 174.4946 178.66 -5.9363 -4.0378 175.9451 176.4207 -3.5965 -136.3455 101.9972 -14.4022 48.4712 -73.1862 170.4144 33.4371 -146.6905 -147.7547 32.1176 -174.6177 -55.1681 65.9618 64.4729 -176.0775 -54.9476 -59.7977 59.652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15669999999983 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277474 0.000000 5.482583 5.660517 0.000000 6.505141 6.695780 1.369567 0.000000 3.100895 3.239209 2.496805 3.615283 0.000000 3.106502 3.229002 4.116952 4.625355 2.450731 0.000000 5.342391 5.465208 4.742894 4.548623 4.237938 2.345087 0.000000 7.879570 8.612474 5.408379 4.488071 6.299703 5.437470 3.709908 0.000000 4.872464 5.055103 2.272707 2.291202 2.507148 2.427066 2.470635 4.003395 0.000000 4.291947 4.466565 1.390367 2.273630 1.379857 2.745766 3.735036 5.227890 1.447378 0.000000 6.221962 6.412388 2.207183 1.360540 3.623430 3.846208 3.284024 3.462199 1.436194 2.284254 0.000000 4.334561 4.493664 3.593586 3.711739 2.863410 1.377738 1.378482 4.199559 1.426560 2.435235 2.684725 0.000000 7.456217 7.634297 3.625816 2.479695 5.051433 4.808394 3.481716 2.608028 2.643659 3.751015 1.490424 3.468152 0.000000 5.988536 6.151068 1.469069 2.475957 3.151285 5.265457 6.173909 6.714141 3.712528 2.566635 3.607374 4.960056 4.934230 0.000000 2.335006 2.441484 3.622288 4.504644 1.350033 1.372857 3.597844 6.283792 2.734951 2.275469 4.119636 2.358989 5.368170 4.472400 0.000000 1.364019 1.202649 4.930849 5.946026 2.445180 2.440710 4.781085 7.673395 4.253817 3.676771 5.636730 3.717208 6.880828 5.516326 1.520263 0.000000 7.582956 8.089914 4.516662 3.497955 5.630346 5.003270 3.373257 1.155258 3.214783 4.444237 2.443301 3.671110 1.452819 5.844670 5.750250 7.216264 0.000000 1.468644 2.753413 6.862817 7.939561 4.457056 4.435780 6.641718 9.259613 6.332074 5.715666 7.687948 5.728180 8.918151 7.228334 3.724246 2.424375 9.015343 0.000000 2.440309 3.148150 7.832686 8.787928 5.391837 4.692792 6.687452 9.584988 6.916237 6.563123 8.331703 6.032964 9.421434 8.383107 4.366945 3.074252 9.423355 1.512506 0.000000 7.746924 7.641475 4.217363 3.188490 5.388821 4.868311 3.311855 3.173441 2.984849 4.181802 2.144635 3.537152 1.120904 5.545058 5.556490 7.022466 2.122499 9.181626 9.558717 0.000000 8.345335 8.512094 3.909939 2.573526 5.754032 5.829065 4.606019 3.167588 3.528150 4.389757 2.152502 4.524866 1.125923 5.005063 6.252771 7.771188 2.113401 9.813454 10.406119 1.781886 0.000000 6.874367 6.750772 2.128553 2.779434 3.936952 5.976744 6.739281 7.244606 4.308212 3.300968 4.001795 5.596000 5.183147 1.106497 5.228156 6.258976 6.277223 8.090214 9.215049 5.676483 5.089718 0.000000 6.462193 6.938032 2.128563 2.824192 3.870234 5.919115 6.727441 6.752247 4.286733 3.260211 4.022100 5.559033 5.236457 1.106698 5.162219 6.193597 5.982759 7.677447 8.896124 6.010524 5.190297 1.792323 0.000000 5.333360 5.446523 2.118841 3.381189 2.750987 5.122367 6.429124 7.417669 4.070048 2.695206 4.318077 5.113302 5.742349 1.108905 4.095793 4.886967 6.596702 6.456897 7.685886 6.284987 5.950660 1.801289 1.800537 0.000000 6.187929 6.420372 4.907060 4.436104 4.869982 3.252377 1.006135 2.824636 2.716196 4.126829 3.088159 2.076526 2.879336 6.372718 4.417348 5.689770 2.541675 7.519710 7.608297 2.727893 3.982693 6.895919 6.830575 6.783159 0.000000 5.290694 5.424851 5.622086 5.528443 4.767413 2.510191 1.014866 4.344209 3.368845 4.501469 4.286577 2.066615 4.458741 7.017152 3.877319 4.805200 4.203481 6.456853 6.282095 4.235713 5.582147 7.621897 7.577937 7.171731 1.713474 0.000000 2.097633 2.584097 6.999304 8.176240 4.589449 4.958558 7.262515 9.959177 6.728178 5.939010 8.056374 6.252747 9.363215 7.191514 4.042163 2.625233 9.610716 1.104072 2.193525 9.597818 10.206960 7.968592 7.699872 6.308443 8.162199 7.148872 0.000000 1.988667 3.765367 7.125322 8.195990 4.882673 5.012939 7.122471 9.384040 6.716756 6.070119 8.003972 6.202383 9.233696 7.415630 4.304199 3.234901 9.224502 1.106050 2.201078 9.612718 10.094028 8.353693 7.712471 6.656944 7.925685 6.965992 1.821677 0.000000 3.399154 4.050378 8.854100 9.841221 6.409310 5.787223 7.746181 10.601165 8.002303 7.612365 9.412539 7.122940 10.506514 9.331029 5.438309 4.098784 10.478587 2.169979 1.096228 10.651561 11.488919 10.166793 9.812205 8.581917 8.660062 7.296840 2.611808 2.560706 0.000000 2.637271 3.690004 7.823534 8.651733 5.495502 4.412314 6.162331 8.944847 6.669247 6.516263 8.067789 5.668508 9.043998 8.520937 4.368780 3.359204 8.894387 2.171083 1.098701 9.193333 10.066277 9.399672 8.983226 7.938538 7.036813 5.666801 3.104254 2.576672 1.773573 0.000000 2.791606 2.631313 7.815942 8.748588 5.347896 4.504154 6.475392 9.661810 6.813542 6.511657 8.247759 5.870060 9.309684 8.415342 4.245707 2.912515 9.418594 2.170800 1.101181 9.324277 10.308900 9.154911 9.047432 7.727970 7.446695 6.044095 2.507388 3.115030 1.772163 1.766865 0.000000 0.6602465 0.2102894 0.1731192 -14.03209 -14.01696 -14.01038 -10.02926 -10.01543 -9.99403 -9.98777 -9.97499 -9.96944 -9.96682 -9.95430 -9.95017 -9.94091 -9.88731 -1.03087 -0.99879 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20.8091 6.5295 3.9844 8.8632 -12.8476 -5.6585 20.8091 6.5295 -36.1282 -61.9905 2.4661 24.9344 -24.3913 -6.3636 -11.2304 -10.9309 -0.9941 -10.4706 -5380.7471 -1131.1854 -973.7825 -206.8129 396.2006 -93.0033 -217.4650 129.4430 -319.7781 -1234.6738 -1339.3302 -317.0369 -156.8895 8.5702 -7.4660 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 0 248.15669999999983 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336305 0.000000 5.100811 5.941030 0.000000 6.324841 6.902905 1.393928 0.000000 2.749473 3.573250 2.446802 3.606773 0.000000 3.557022 2.874280 4.083555 4.637079 2.447287 0.000000 5.844573 5.017125 4.752395 4.605366 4.230751 2.323954 0.000000 8.521967 8.232786 5.617726 4.701103 6.404072 5.374907 3.389793 0.000000 4.987877 5.029933 2.265924 2.310319 2.506355 2.427524 2.489106 4.019986 0.000000 4.084881 4.660812 1.383329 2.293973 1.362327 2.714522 3.721840 5.338831 1.437202 0.000000 6.258686 6.439291 2.204659 1.364960 3.608449 3.852402 3.341180 3.557641 1.438528 2.276466 0.000000 4.708292 4.221159 3.589183 3.746462 2.866754 1.371251 1.369432 4.089371 1.440732 2.421581 2.711948 0.000000 7.671834 7.620906 3.629107 2.456704 5.078666 4.893244 3.650214 2.666356 2.697602 3.774625 1.515178 3.574300 0.000000 5.320754 6.568754 1.461873 2.488040 3.074135 5.208331 6.166720 6.980985 3.696590 2.551351 3.600120 4.939354 4.922993 0.000000 2.396649 2.450653 3.593060 4.520231 1.362641 1.367981 3.583622 6.323401 2.747364 2.262617 4.127809 2.363270 5.436847 4.413470 0.000000 1.389804 1.251249 4.898986 5.955582 2.465094 2.429632 4.747809 7.705136 4.258633 3.665720 5.637202 3.708781 6.940751 5.452462 1.514247 0.000000 8.058044 7.874002 4.647317 3.625132 5.707860 5.011980 3.273244 1.193410 3.242956 4.522499 2.507855 3.653587 1.473525 6.001032 5.809841 7.270154 0.000000 1.497520 2.767465 6.546488 7.800418 4.218050 4.817232 7.112122 9.921664 6.456556 5.567460 7.746104 6.068589 9.148701 6.634842 3.784814 2.448012 9.506191 0.000000 2.491513 3.310830 7.481475 8.650745 5.148911 5.262497 7.400247 10.175530 7.122173 6.416853 8.458895 6.537386 9.788629 7.695496 4.501754 3.204758 9.930864 1.531480 0.000000 8.037500 7.729349 4.162539 3.073944 5.463247 5.114159 3.782256 3.175107 3.128604 4.227997 2.168641 3.829655 1.108778 5.436605 5.726951 7.181736 2.097501 9.477629 10.185872 0.000000 8.374005 8.529037 3.858385 2.497014 5.707675 5.850672 4.726468 3.224722 3.522328 4.351702 2.133222 4.571387 1.105286 4.942200 6.252605 7.764295 2.116480 9.866176 10.548605 1.776758 0.000000 6.054502 7.150904 2.115117 2.804785 3.809540 5.877505 6.742903 7.487392 4.277125 3.255367 4.000454 5.557570 5.170126 1.102663 5.113212 6.119245 6.416869 7.309686 8.483050 5.516024 5.091118 0.000000 5.925432 7.359898 2.113955 2.801259 3.829968 5.892610 6.709060 7.109353 4.273806 3.259378 3.999399 5.547886 5.203516 1.102506 5.144158 6.184909 6.182771 7.219748 8.168253 5.872166 5.051725 1.797513 0.000000 4.454245 5.912477 2.076547 3.368450 2.621563 5.001710 6.351037 7.601976 4.003947 2.632533 4.270568 5.029945 5.704110 1.101041 3.976061 4.770704 6.690941 5.679757 6.800436 6.186629 5.863609 1.802978 1.803004 0.000000 6.725377 6.024289 4.961789 4.529724 4.899847 3.267458 1.019241 2.419107 2.768869 4.155152 3.183103 2.103614 3.086880 6.415865 4.442177 5.694074 2.420964 8.038630 8.317693 3.254109 4.134582 6.957148 6.859460 6.755662 0.000000 5.886925 4.753998 5.606939 5.578453 4.719937 2.446919 1.020259 4.087943 3.375691 4.458959 4.344638 2.040767 4.649784 6.976804 3.811618 4.708482 4.166075 7.014132 7.154061 4.717048 5.729263 7.578529 7.546210 7.048052 1.761437 0.000000 2.125740 2.464477 6.943649 8.171496 4.580590 4.979099 7.271998 10.276574 6.746460 5.922253 8.061912 6.277700 9.426209 7.078279 4.029917 2.575929 9.832948 1.104406 2.189646 9.631454 10.193422 7.634799 7.784323 6.139545 8.242381 7.112225 0.000000 2.053013 3.764657 6.679227 8.007767 4.545044 5.596025 7.893061 10.531424 6.945666 5.885547 8.134767 6.756534 9.595032 6.525692 4.422694 3.272017 10.048723 1.101490 2.198702 9.967738 10.220794 7.169020 7.040773 5.490957 8.777680 7.892408 1.811154 0.000000 3.445072 4.129669 8.496481 9.699084 6.168546 6.316619 8.455600 11.270662 8.204752 7.464851 9.540481 7.613398 10.879849 8.623210 5.550796 4.185274 11.033060 2.169662 1.105922 11.258259 11.637293 9.374496 9.091088 7.677976 9.386273 8.165047 2.555669 2.537209 0.000000 2.718968 3.979415 7.319636 8.466479 5.145048 5.391353 7.422899 9.933766 7.049542 6.331154 8.320701 6.553618 9.649956 7.500042 4.634103 3.594920 9.730210 2.183137 1.103623 10.158945 10.350451 8.377717 7.833672 6.637654 8.269189 7.242078 3.106098 2.553268 1.790354 0.000000 2.803293 2.830022 7.601079 8.666800 5.217576 4.814630 6.830279 9.733707 6.910055 6.411356 8.303466 6.124428 9.539958 8.012920 4.314877 3.024150 9.572722 2.181555 1.102554 9.885348 10.378420 8.802691 8.536456 7.204873 7.770080 6.458039 2.510784 3.110625 1.789572 1.796036 0.000000 0.6911188 0.2049764 0.1669132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8295 LenP2D= 26849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -903.848802495521 -903.751210742885 0.097591752636 -904.027969397900 -0.276758655016 -904.033189700586 -0.005220302686 -904.149998601763 -0.116808901177 -904.154267546923 -0.004268945161 -904.155023961694 -0.000756414771 -904.155297335491 -0.000273373797 -904.155319133223 -0.000021797732 -904.155322935466 -0.000003802242 -904.155329893862 -0.000006958397 -904.155329710980 0.000000182882 -904.155330163185 -0.000000452204 -904.155330265817 -0.000000102632 -904.155330292050 -0.000000026233 -904.155330293094 -0.000000001044 -904.155330293296 -0.000000000202 -904.155330293318 -0.000000000022 -904.155330293321 -0.000000000004 -904.155330293 19 9.005418178362e+02 -4.839080334231e+03 1.669696109570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87345236e-01 1.25538188e-01 2.91725918e-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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010414010 0.007380352 -0.012656257 -0.036086074 -0.028302000 0.056288079 -0.022993072 0.000407532 0.001214566 0.023428697 0.000452372 -0.000227754 0.015096990 0.009517025 0.004858406 0.005265660 0.001515152 0.002185876 -0.004952041 0.006499556 -0.001504753 0.005305046 -0.017368985 -0.084123932 -0.002539014 0.012154029 0.005397822 -0.008630933 -0.009463831 -0.004967983 -0.015240227 0.007609552 0.005354721 -0.010017525 -0.009812689 -0.000062652 0.018348980 -0.000052332 0.020526682 -0.000686898 0.004071574 0.001893105 0.000932058 -0.007994685 -0.002158030 0.044711970 0.022851116 -0.039555991 -0.001369581 0.011136358 0.071016091 -0.002618370 0.010398594 -0.005945110 -0.003552032 -0.011613134 0.000721990 0.000339390 0.004234277 -0.006505896 -0.010641456 -0.004000146 -0.004294520 -0.000341251 -0.002325154 -0.002306572 -0.000193685 -0.002755457 -0.000075759 0.004693711 -0.004531222 -0.002683208 0.012549437 0.000482043 -0.002124412 -0.006969772 -0.002031043 0.001378153 -0.002787767 -0.000296978 -0.000610466 -0.007505428 -0.002200997 0.002436834 -0.005787078 0.001855938 -0.001516150 0.002059198 0.001480314 -0.004117740 -0.000232946 0.000702868 0.002164860 0.084123932 0.016865127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.169614979707 -904.170424089725 -0.000809110019 -904.170426244619 -0.000002154894 -904.170427770218 -0.000001525598 -904.170354225293 0.000073544925 -904.170350254491 0.000003970802 -904.170354758921 -0.000004504430 -904.170354821115 -0.000000062194 -904.170354839998 -0.000000018883 -904.170354847876 -0.000000007878 -904.170354848170 -0.000000000295 -904.170354848233 -0.000000000062 -904.170354848204 0.000000000029 -904.170354848 13 9.000596632964e+02 -4.824389158401e+03 1.662759450912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.801619 -18.757686 -14.094772 -14.053186 -14.043496 -14.036354 -14.016492 -14.008658 -10.028212 -10.015806 -9.992241 -9.990770 -9.979544 -9.976881 -9.973226 -9.953656 -9.946389 -9.943647 -9.890854 -1.005108 -0.992683 -0.928354 -0.924036 -0.877275 -0.867599 -0.818108 -0.800437 -0.746507 -0.737384 -0.700083 -0.660558 -0.646153 -0.610122 -0.587045 -0.555623 -0.531667 -0.517878 -0.498059 -0.487692 -0.479937 -0.468373 -0.451228 -0.443584 -0.430147 -0.422732 -0.411218 -0.410397 -0.408896 -0.391716 -0.387601 -0.371589 -0.358708 -0.352790 -0.343454 -0.332180 -0.324513 -0.322584 -0.320578 -0.317630 -0.290943 -0.278325 -0.264580 -0.260476 -0.250117 -0.248184 -0.226971 -0.214780 -0.212257 -0.099247 -0.063522 -0.043772 -0.037189 -0.027627 -0.001532 0.033583 0.056880 0.068944 0.079401 0.085903 0.091934 0.099526 0.104151 0.109018 0.112590 0.131855 0.137680 0.140477 0.151468 0.153718 0.159555 0.160351 0.162990 0.170953 0.172115 0.187419 0.194966 0.196497 0.202034 0.206519 0.210754 0.214147 0.236570 0.237429 0.244323 0.252459 0.254917 0.262888 0.271621 0.273651 0.277614 0.293093 0.298049 0.302188 0.312784 0.319455 0.325402 0.336562 0.349383 0.354084 0.355784 0.361870 0.372762 0.384880 0.401381 0.409050 0.415692 0.418171 0.432000 0.440411 0.455658 0.457794 0.464678 0.470886 0.483928 0.487955 0.497209 0.512491 0.516336 0.524683 0.542900 0.548162 0.567941 0.578671 0.581903 0.610401 0.618533 0.629868 0.640837 0.642809 0.679382 0.691695 0.701871 0.728784 0.735216 0.748486 0.769932 0.777765 0.807741 0.818741 0.834247 0.842311 0.871970 0.872646 0.887032 0.904622 0.929365 0.945781 0.959059 0.985844 0.994858 1.012706 1.032730 1.045752 1.057727 1.062357 1.080314 1.085046 1.087708 1.091964 1.093694 1.122385 1.137033 1.167016 1.195644 1.244456 1.284801 1.286843 1.299017 1.356091 1.436748 1.447731 1.467454 1.518044 1.673969 1.730510 22.308378 22.412422 22.484301 22.489849 22.534296 22.556009 22.571646 22.592668 22.615352 22.630980 22.719241 31.443974 31.460149 31.473318 31.515766 31.527190 31.561796 41.509996 41.546305 29.115631 29.116948 22.045081 22.047598 22.047684 22.045225 22.045286 22.045191 15.955776 15.956369 15.952363 15.955358 15.949087 15.956006 15.954216 15.959659 15.956834 15.951426 15.956849 2.467970 1.895277 2.496748 2.180641 1.967548 2.203685 1.989117 1.962520 1.861449 1.591599 1.583732 1.704009 1.761837 1.758505 1.641753 1.607834 1.424595 1.672040 1.522596 1.706068 1.623199 1.343442 1.338202 1.369423 1.361808 1.525175 1.360063 1.687125 1.545675 1.307178 1.884270 1.240057 1.322498 1.408572 1.263750 1.818844 1.625642 1.387729 1.527556 1.501102 1.894257 2.004392 1.613211 2.016271 2.330003 1.553154 2.240847 2.126419 1.797856 2.011412 1.956439 1.822139 1.768761 2.088474 2.130329 1.519896 2.240880 1.761461 1.853086 1.583605 1.509442 1.166229 1.723311 1.223294 1.560341 1.847679 1.614716 1.674922 1.856878 1.746062 1.011444 0.958439 1.268596 1.570943 1.211735 1.762137 1.216254 1.588498 1.598044 1.768298 1.314347 1.447732 1.932738 1.822568 1.762667 1.525049 1.588735 1.464824 1.663103 1.671619 1.552558 1.807974 1.994813 1.785284 1.715481 1.895532 2.189840 1.774844 2.060134 1.967505 1.545341 1.769618 1.834677 2.090659 2.105143 2.257387 2.623260 2.505904 2.054166 1.919044 2.097701 2.001838 1.842788 2.214894 2.051828 1.791711 2.672005 2.468998 1.996719 2.821035 2.258954 2.244878 2.075058 2.081935 2.695681 2.151838 2.276408 2.131381 2.357277 2.307337 2.435877 2.374000 2.194350 2.541941 2.541792 2.367443 2.447597 3.183937 2.543937 2.775525 2.808628 2.692438 2.874386 2.965917 2.879991 2.896601 3.305163 2.764921 2.824552 2.792505 2.767072 2.726259 2.766991 2.728560 2.641658 2.790985 2.642748 2.894299 2.646537 2.879840 2.575024 2.704030 2.697181 2.685403 2.821474 2.932072 3.081481 3.040672 3.702716 3.802019 4.155299 3.946285 3.943366 4.181600 5.059496 5.290475 57.415300 57.418649 57.413486 57.406510 57.392741 57.410365 57.400309 57.386231 57.380669 57.387733 57.389761 80.084881 80.061789 80.075170 80.049185 80.071208 80.066645 105.849549 105.841761 9.000596632964D+02 PT4444.200S Thu Jan 4 00:04:47 2018 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 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.232326 -0.184732 -0.163362 -0.049699 -0.015954 -0.071243 -0.610066 0.021404 -0.095365 0.127752 0.164543 0.147967 -0.568069 -0.611560 -0.091095 0.159830 -0.153692 -0.248294 -0.681798 0.272895 0.285393 0.248890 0.249864 0.265516 0.332199 0.336774 0.227501 0.221266 0.222170 0.233900 0.259393 0.00000 -14.03635 -14.01649 -14.00866 -10.02821 -10.01581 -9.99224 -9.99077 -9.97954 -9.97688 -9.97323 -9.95366 -9.94639 -9.94365 -9.89085 -1.00511 -0.99268 -0.92835 -0.92404 -0.87727 -0.86760 -0.81811 -0.80044 -0.74651 -0.73738 -0.70008 -0.66056 -0.64615 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 1.13243 0.85924 0.95556 0.89607 1.01379 1.15672 1.23677 0.20640 0.32619 0.45608 1.13255 0.85913 0.97902 0.85717 1.26722 1.08773 1.01547 0.38581 0.26502 0.36413 1.15924 0.83095 0.83204 0.72414 0.91582 1.00830 1.12949 0.06885 0.14227 0.36993 1.16006 0.82996 0.90772 0.83663 0.89228 1.01570 0.91244 0.08099 0.15086 0.27805 1.15973 0.83029 0.88586 0.75203 0.98416 1.04281 0.90777 0.01789 0.14193 0.27878 1.15969 0.83035 0.88256 0.73685 0.94477 1.08452 0.91683 -0.03475 0.23907 0.29154 1.15908 0.83127 0.82200 0.75545 1.01005 0.99514 1.14434 0.19977 0.23817 0.46578 1.16044 0.82961 0.95199 0.76577 0.82132 0.90363 0.98485 0.22427 0.20796 0.17628 1.17417 0.81393 0.74109 0.46217 0.89550 0.90104 0.87169 -0.04280 0.04451 0.23592 1.17429 0.81396 0.77026 0.24343 0.90020 0.85849 0.83233 0.00375 0.06733 0.18717 1.17432 0.81400 0.75831 0.37341 0.89532 0.84562 0.84119 -0.08656 0.01709 0.21419 1.17442 0.81394 0.77688 0.26769 0.88288 0.87340 0.78409 0.02520 0.08776 0.15834 1.17417 0.81421 0.72624 0.68316 0.91320 0.93644 0.87134 0.13505 0.16430 0.11229 1.17422 0.81437 0.73655 0.70467 0.96383 0.78841 0.95015 0.19147 0.09788 0.19324 1.17441 0.81407 0.77747 0.38656 0.90676 0.85059 0.79219 -0.00318 0.21729 0.21755 1.17460 0.81383 0.80308 0.26898 0.89831 0.81052 0.74015 0.09630 0.05405 0.15646 1.17467 0.81376 0.78854 0.34253 0.78264 0.82749 0.88942 0.20441 0.16494 0.13206 1.17445 0.81420 0.75181 0.60296 0.65495 0.97728 0.94025 0.05022 0.17573 0.11028 1.17423 0.81440 0.72761 0.67622 0.91580 0.93192 0.87108 0.19976 0.22479 0.13185 0.50043 0.22000 0.49754 0.21632 0.50911 0.24437 0.50893 0.24295 0.50387 0.22508 0.48510 0.17239 0.48427 0.17278 0.51042 0.25723 0.51603 0.25921 0.50719 0.27647 0.50845 0.26275 0.50809 0.23756 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 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.239246 -0.213251 -0.181044 -0.064678 -0.001247 -0.051443 -0.621044 -0.026124 -0.097219 0.148795 0.153106 0.155395 -0.530409 -0.614799 -0.133702 0.183736 -0.120467 -0.252149 -0.667659 0.279563 0.286140 0.246530 0.248119 0.271052 0.342503 0.342953 0.232350 0.224758 0.216336 0.228795 0.254353 0.00000 4.47677501e-01 9.63787574e-01 5.88543996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1379 2.4497 1.4959 3.0877 -100.1472 -105.4945 -113.0380 -6.8680 13.4979 2.5507 6.0794 0.7321 -6.8115 -6.8680 13.4979 2.5507 -78.9327 -13.1613 -3.1432 23.2515 31.4459 29.7967 -15.1504 -0.3647 -2.3247 -23.6087 -5577.1410 -1332.6921 -580.2736 -12.8641 275.6643 -21.3682 -180.4754 31.8173 -275.8355 -1443.8026 -1237.1974 -336.1685 -173.0160 18.4884 41.6343 0 -904.1703548 5.679E-9 3.876E-5 4.5198919,0.5442654,-5.0641573,-5.1061844,10.0353893,1.8964037 C01 [X(C11H12N6O2)] 0.4476775 0.9637876 0.588544 @ 0.000071445 -0.000099580 0.000026205 -0.000032621 -0.000045238 0.000041956 -0.000070198 0.000000292 0.000083169 -0.000000994 -0.000026051 -0.000051344 0.000003501 0.000051097 0.000028028 -0.000040784 0.000021679 0.000015938 -0.000024962 0.000014640 -0.000008415 0.000029661 -0.000018025 -0.000108412 -0.000002498 -0.000042890 0.000031810 0.000013017 0.000061125 -0.000099701 0.000018910 0.000033804 0.000017298 0.000055539 -0.000006165 0.000031850 0.000032851 0.000016838 -0.000035407 0.000004699 -0.000014434 0.000030514 0.000039220 -0.000072379 -0.000024834 -0.000041531 0.000125975 -0.000091167 -0.000019156 -0.000006129 0.000130838 -0.000030488 0.000004768 0.000000843 -0.000013288 0.000045733 -0.000008941 0.000002013 -0.000006321 -0.000013322 -0.000009391 -0.000004784 0.000015698 0.000014119 0.000006298 -0.000012471 -0.000020728 0.000005767 -0.000008845 0.000000823 0.000005908 0.000002493 0.000013341 -0.000003231 -0.000008196 -0.000002127 -0.000003574 -0.000001398 -0.000007850 -0.000000342 0.000001251 0.000011995 -0.000000210 0.000006577 -0.000003839 -0.000036279 0.000000137 -0.000003857 0.000001937 0.000005387 0.000013177 -0.000010227 0.000002463 248.15669999999983 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230938 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15669999999983 0 1 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-381.inp" -scrdir="/scratch/" chk=000230938-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230938 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000153 0.000049 0.121046 0.030885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.856457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.3997387666 214 504 214 68 68 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 31 31 31 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 0 248.15669999999983 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336305 0.000000 5.100812 5.941030 0.000000 6.324841 6.902905 1.393927 0.000000 2.749473 3.573250 2.446803 3.606773 0.000000 3.557023 2.874280 4.083555 4.637079 2.447286 0.000000 5.844572 5.017125 4.752395 4.605366 4.230750 2.323954 0.000000 8.521967 8.232786 5.617726 4.701103 6.404072 5.374907 3.389794 0.000000 4.987877 5.029932 2.265924 2.310319 2.506354 2.427524 2.489106 4.019986 0.000000 4.084881 4.660811 1.383330 2.293973 1.362327 2.714521 3.721840 5.338831 1.437202 0.000000 6.258686 6.439290 2.204659 1.364960 3.608448 3.852402 3.341180 3.557641 1.438528 2.276466 0.000000 4.708292 4.221158 3.589183 3.746462 2.866754 1.371251 1.369432 4.089372 1.440732 2.421581 2.711948 0.000000 7.671835 7.620906 3.629107 2.456705 5.078666 4.893244 3.650214 2.666356 2.697603 3.774626 1.515179 3.574300 0.000000 5.320754 6.568754 1.461873 2.488040 3.074135 5.208330 6.166719 6.980985 3.696590 2.551351 3.600120 4.939353 4.922993 0.000000 2.396649 2.450652 3.593060 4.520231 1.362640 1.367981 3.583622 6.323401 2.747364 2.262617 4.127808 2.363271 5.436848 4.413470 0.000000 1.389804 1.251248 4.898987 5.955582 2.465094 2.429632 4.747809 7.705136 4.258633 3.665720 5.637202 3.708781 6.940752 5.452462 1.514247 0.000000 8.058044 7.874001 4.647318 3.625133 5.707860 5.011979 3.273244 1.193409 3.242956 4.522499 2.507855 3.653586 1.473526 6.001032 5.809841 7.270154 0.000000 1.497519 2.767466 6.546488 7.800418 4.218050 4.817233 7.112121 9.921664 6.456556 5.567459 7.746103 6.068589 9.148702 6.634842 3.784814 2.448012 9.506191 0.000000 2.491513 3.310830 7.481475 8.650745 5.148911 5.262496 7.400247 10.175529 7.122172 6.416852 8.458895 6.537385 9.788629 7.695495 4.501753 3.204757 9.930864 1.531480 0.000000 8.037501 7.729349 4.162539 3.073944 5.463247 5.114158 3.782256 3.175107 3.128605 4.227997 2.168641 3.829655 1.108778 5.436605 5.726952 7.181737 2.097502 9.477629 10.185872 0.000000 8.374005 8.529037 3.858385 2.497014 5.707674 5.850671 4.726468 3.224722 3.522328 4.351702 2.133222 4.571387 1.105285 4.942200 6.252605 7.764295 2.116481 9.866175 10.548604 1.776757 0.000000 6.054502 7.150904 2.115116 2.804786 3.809539 5.877504 6.742903 7.487392 4.277125 3.255367 4.000454 5.557569 5.170126 1.102664 5.113212 6.119244 6.416869 7.309686 8.483049 5.516024 5.091119 0.000000 5.925432 7.359898 2.113954 2.801258 3.829968 5.892609 6.709060 7.109353 4.273805 3.259378 3.999398 5.547885 5.203516 1.102505 5.144158 6.184908 6.182771 7.219747 8.168253 5.872165 5.051725 1.797512 0.000000 4.454245 5.912477 2.076546 3.368449 2.621563 5.001709 6.351036 7.601976 4.003946 2.632533 4.270567 5.029944 5.704109 1.101041 3.976061 4.770704 6.690941 5.679756 6.800436 6.186629 5.863609 1.802978 1.803003 0.000000 6.725377 6.024288 4.961789 4.529724 4.899846 3.267457 1.019240 2.419108 2.768868 4.155152 3.183103 2.103613 3.086880 6.415864 4.442177 5.694074 2.420964 8.038629 8.317692 3.254109 4.134582 6.957148 6.859460 6.755661 0.000000 5.886925 4.753998 5.606939 5.578453 4.719937 2.446920 1.020259 4.087944 3.375691 4.458959 4.344638 2.040767 4.649785 6.976804 3.811618 4.708482 4.166075 7.014132 7.154060 4.717048 5.729263 7.578529 7.546210 7.048051 1.761437 0.000000 2.125739 2.464477 6.943649 8.171496 4.580589 4.979099 7.271997 10.276574 6.746459 5.922253 8.061911 6.277700 9.426209 7.078278 4.029917 2.575929 9.832948 1.104407 2.189646 9.631454 10.193422 7.634798 7.784322 6.139545 8.242380 7.112225 0.000000 2.053012 3.764657 6.679227 8.007767 4.545043 5.596025 7.893060 10.531423 6.945666 5.885547 8.134766 6.756534 9.595032 6.525691 4.422694 3.272016 10.048722 1.101489 2.198701 9.967738 10.220793 7.169019 7.040772 5.490957 8.777679 7.892408 1.811154 0.000000 3.445071 4.129670 8.496481 9.699084 6.168546 6.316620 8.455600 11.270663 8.204751 7.464851 9.540480 7.613398 10.879849 8.623209 5.550796 4.185274 11.033060 2.169662 1.105922 11.258259 11.637293 9.374495 9.091088 7.677976 9.386272 8.165047 2.555670 2.537209 0.000000 2.718968 3.979415 7.319637 8.466479 5.145048 5.391353 7.422899 9.933766 7.049541 6.331153 8.320700 6.553618 9.649956 7.500042 4.634103 3.594919 9.730210 2.183136 1.103623 10.158945 10.350451 8.377717 7.833672 6.637653 8.269188 7.242078 3.106098 2.553267 1.790353 0.000000 2.803293 2.830022 7.601079 8.666799 5.217576 4.814630 6.830278 9.733708 6.910055 6.411355 8.303465 6.124428 9.539959 8.012919 4.314876 3.024149 9.572721 2.181554 1.102553 9.885348 10.378419 8.802690 8.536455 7.204872 7.770080 6.458039 2.510784 3.110624 1.789572 1.796036 0.000000 C11H12N6O2 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 0 248.15669999999983 AuxInfo=1/0/N:19,14,18,13,17,11,9,12,15,10,16,8,7,6,5,4,3,2,1/CRV:5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.2,15.2,16.2,18.1/rA:31OO1NN2N2N2NN1C3C3C3C3CCC3C3C2CCHHHHHHHHHHHH/rB:;;s3;;;;;;s3s5s9;s4s9;s6s7s9;s11;s3;s5s6;s1s2s15;s8s13;s1;s18;s13;s13;s14;s14;s14;s7;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6911188 0.2049764 0.1669132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49890 LenC2= 8295 LenP2D= 26849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -903.865444506312 -903.591093988166 0.274350518146 -903.944619064315 -0.353525076149 -904.072193781325 -0.127574717010 -904.151555626939 -0.079361845614 -904.167066479225 -0.015510852286 -904.169770603537 -0.002704124312 -904.170243982944 -0.000473379408 -904.170354787503 -0.000110804559 -904.170365255030 -0.000010467527 -904.170354502186 0.000010752845 -904.170354112487 0.000000389698 -904.170354771732 -0.000000659245 -904.170354832040 -0.000000060309 -904.170354864889 -0.000000032849 -904.170354867283 -0.000000002394 -904.170354867529 -0.000000000246 -904.170354867551 -0.000000000023 -904.170354867574 -0.000000000023 -904.170354868 19 9.000596248255e+02 -4.824389065796e+03 1.662759347337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.39D+02 1.61D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 3.29D+02 2.49D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.38D+00 9.60D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.24D-03 4.35D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.02D-07 3.97D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.01D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.45D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.103 1.824 189.768 -2.206 2.826 96.847 367.139 -7.029 444.132 -13.418 19.778 170.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1993.900S Thu Jan 4 00:13:26 2018 -18.80161 -18.75768 -14.09478 -14.05319 -14.04350 -14.03636 -14.01650 -14.00866 -10.02821 -10.01581 -9.99225 -9.99077 -9.97955 -9.97688 -9.97323 -9.95366 -9.94639 -9.94365 -9.89085 -1.00511 -0.99268 -0.92835 -0.92404 -0.87728 -0.86760 -0.81811 -0.80044 -0.74651 -0.73739 -0.70008 -0.66056 -0.64615 -0.61012 -0.58705 -0.55562 -0.53167 -0.51788 -0.49806 -0.48769 -0.47994 -0.46837 -0.45123 -0.44358 -0.43015 -0.42274 -0.41122 -0.41040 -0.40890 -0.39172 -0.38760 -0.37159 -0.35871 -0.35279 -0.34345 -0.33218 -0.32452 -0.32258 -0.32058 -0.31763 -0.29094 -0.27833 -0.26458 -0.26048 -0.25011 -0.24819 -0.22697 -0.21478 -0.21226 -0.09925 -0.06352 -0.04377 -0.03719 -0.02763 -0.00153 0.03358 0.05688 0.06895 0.07940 0.08590 0.09193 0.09953 0.10414 0.10901 0.11259 0.13186 0.13766 0.14048 0.15147 0.15372 0.15955 0.16035 0.16300 0.17095 0.17211 0.18740 0.19497 0.19650 0.20202 0.20651 0.21076 0.21414 0.23655 0.23742 0.24431 0.25246 0.25491 0.26287 0.27161 0.27365 0.27760 0.29308 0.29804 0.30216 0.31278 0.31945 0.32539 0.33654 0.34937 0.35406 0.35576 0.36188 0.37275 0.38486 0.40137 0.40905 0.41569 0.41815 0.43198 0.44041 0.45565 0.45778 0.46467 0.47086 0.48395 0.48796 0.49721 0.51250 0.51632 0.52466 0.54289 0.54816 0.56794 0.57867 0.58191 0.61040 0.61853 0.62985 0.64084 0.64280 0.67937 0.69170 0.70188 0.72879 0.73521 0.74850 0.76993 0.77775 0.80775 0.81874 0.83426 0.84231 0.87197 0.87265 0.88704 0.90464 0.92936 0.94579 0.95906 0.98583 0.99488 1.01271 1.03276 1.04575 1.05773 1.06234 1.08033 1.08505 1.08770 1.09193 1.09369 1.12238 1.13703 1.16701 1.19562 1.24445 1.28478 1.28684 1.29901 1.35609 1.43672 1.44770 1.46745 1.51801 1.67397 1.73050 22.30837 22.41242 22.48430 22.48985 22.53430 22.55600 22.57164 22.59267 22.61535 22.63098 22.71924 31.44397 31.46015 31.47332 31.51576 31.52718 31.56179 41.51000 41.54631 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 O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.239263 -0.213243 -0.180991 -0.064618 -0.001167 -0.051418 -0.621032 -0.026115 -0.097115 0.148620 0.152940 0.155387 -0.530303 -0.614717 -0.133792 0.183754 -0.120498 -0.252154 -0.667639 0.279549 0.286134 0.246515 0.248086 0.271050 0.342495 0.342954 0.232351 0.224767 0.216331 0.228789 0.254340 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 O O N N N N N N C C C C C C C C C C C -0.239263 -0.213243 -0.180991 -0.064618 -0.001167 -0.051418 0.064418 -0.026115 -0.097115 0.148620 0.152940 0.155387 0.035379 0.150934 -0.133792 0.183754 -0.120498 0.204964 0.031822 0.00000 -4.52664913e-01 1.11533018e+00 -1.62611589e-01 2.26103185e+02 1.82390034e+00 1.89767913e+02 -2.20641770e+00 2.82582069e+00 9.68470433e+01 -3.4582 0.0003 0.0007 0.0007 1.2104 5.3068 15.6056 36.5228 54.5005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5187 36.5177 54.4996 70.8269 77.5980 97.6029 103.0582 116.0551 138.2486 174.4159 206.0650 218.1463 226.0082 240.5243 268.2140 275.3853 303.6087 358.1914 360.0948 374.6013 387.1126 440.0231 469.7191 517.0116 530.3803 549.7959 584.0517 598.6560 632.1844 639.3008 674.9335 694.8601 718.0465 736.5432 763.6938 803.1701 809.1619 821.9003 885.0228 919.1993 927.5068 963.2467 990.9040 1020.0903 1030.0094 1095.6431 1124.7864 1129.6319 1151.3385 1156.1874 1186.6930 1222.4224 1248.2168 1276.9295 1298.1976 1321.7973 1352.7218 1354.8728 1381.2867 1390.2460 1399.8310 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