Gaussian 09 GINC-KIMIK2067 CBGUSER 000275472 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19012.inp" -scrdir="/scratch/" chk=000275472.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 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 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 13 9 10 12 7 8 9 11 12 25 8 10 20 21 22 11 23 24 14 26 27 28 15 16 17 29 18 30 19 31 19 32 33 1.3758 1.454 1.2082 1.2049 1.2216 1.4846 1.4809 1.4275 1.471 1.4019 1.017 1.525 1.5033 1.1174 1.0991 1.0942 1.5359 1.1142 1.1226 1.4951 1.0954 1.095 1.0942 1.4017 1.4012 1.3976 1.0914 1.3974 1.0901 1.3989 1.0896 1.3993 1.0893 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 8 11 11 12 5 5 8 8 10 5 5 7 7 21 2 2 5 1 1 3 6 6 6 9 9 23 4 4 6 1 1 1 26 26 27 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 13 9 9 12 25 25 10 20 10 20 20 21 22 21 22 22 5 11 11 3 7 7 9 23 24 23 24 24 6 14 14 26 27 28 27 28 28 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 116.6056 124.3615 127.0804 120.199 116.4448 121.3641 115.2893 119.7938 120.0837 120.5829 112.2694 115.5101 120.7812 120.1064 119.8669 111.9968 121.7679 124.3558 113.5069 122.9027 107.9831 129.0739 109.9246 110.2668 109.8183 109.0402 111.3113 106.4219 120.8139 124.4734 114.7086 110.3627 102.6418 108.6281 111.9249 110.8577 112.0908 118.5347 120.9627 120.4787 119.6067 119.9903 120.4013 119.5881 120.327 120.0808 120.0623 119.8646 120.0724 120.0893 119.9046 120.0059 120.1694 119.921 119.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 10 10 10 9 9 9 9 7 7 8 8 12 12 12 25 25 25 11 11 25 25 10 10 20 20 5 5 8 8 20 20 2 2 2 5 5 5 4 4 6 6 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 13 13 13 7 7 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 26 27 28 10 20 21 22 2 11 2 11 9 23 24 9 23 24 4 14 4 14 21 22 21 22 1 3 1 3 1 3 6 23 24 6 23 24 15 16 15 16 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 1.7943 179.674 -46.5944 -166.0286 75.1336 -131.1681 7.7254 135.2692 -4.8443 -129.6546 57.0365 -51.1102 135.5809 77.2357 -162.5158 -45.5531 -86.9291 33.3194 150.2821 1.6478 -179.0544 165.0214 -15.6807 0.3742 146.7044 -147.9559 -1.6258 81.043 -101.25 148.344 -33.949 -60.8927 116.8142 57.3106 -63.678 179.2149 -129.5812 109.4302 -7.6769 -52.0651 126.1668 128.6664 -53.1017 179.1198 -0.4096 0.8791 -178.6503 -178.8176 0.4403 -0.62 178.6379 -0.5128 179.792 179.0146 -0.6805 -0.0053 179.8134 -179.2651 0.5536 -0.1067 -179.8653 179.5878 -0.1708 0.3678 -179.8735 -179.4507 0.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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= 10153 NPrTT= 52444 LenC2= 8741 LenP2D= 28150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.89D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00142 0.00188 0.00417 0.00753 0.01057 0.01572 0.01684 0.01791 0.02042 0.02085 0.02095 0.02101 0.02105 0.02106 0.02113 0.02115 0.02131 0.02643 0.02770 0.03673 0.04042 0.04099 0.04553 0.04721 0.05502 0.06436 0.06811 0.09650 0.10178 0.10552 0.11749 0.11912 0.12745 0.14132 0.15067 0.15554 0.15943 0.15999 0.16000 0.16011 0.16033 0.16059 0.16233 0.17082 0.18594 0.21972 0.22001 0.22222 0.22860 0.23661 0.23995 0.24873 0.24942 0.25224 0.25299 0.25894 0.26788 0.27312 0.29274 0.30352 0.31554 0.31651 0.32261 0.32317 0.32464 0.33734 0.33878 0.34116 0.34251 0.34292 0.34366 0.34640 0.34708 0.34814 0.34843 0.34883 0.35116 0.37352 0.39180 0.41715 0.41822 0.43780 0.44998 0.45642 0.45767 0.45839 0.47065 0.49651 0.52509 0.78420 0.96518 1.01996 RFO step: Lambda=-1.58500015D-08. 1 2 3 0.00351386 0.00001670 0.00000000 0.00001585 0.00000006 0.00000006 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 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 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 2.63642 2.80515 2.38218 2.36385 2.41241 2.82446 2.77515 2.64302 2.77076 2.61922 1.92710 2.92176 2.84046 2.06984 2.06785 2.07121 2.92269 2.08612 2.08365 2.83819 2.08430 2.07583 2.08413 2.68010 2.68332 2.66420 2.06879 2.66811 2.07215 2.67447 2.06985 2.67290 2.07000 2.07041 2.01670 2.22930 2.22200 2.08144 2.07096 2.09025 2.03991 2.02097 2.06422 2.06608 2.03586 2.01662 2.04637 2.05290 2.05105 2.04187 2.14846 2.13582 1.99508 2.16028 1.91424 2.20847 1.94196 1.89595 1.91588 1.89132 1.92081 1.89705 2.10450 2.13374 2.04495 1.92266 1.82793 1.92261 1.94192 1.90525 1.94262 2.05338 2.14584 2.08379 2.10023 2.06396 2.11899 2.09790 2.10524 2.07926 2.09602 2.09263 2.09453 2.09632 2.09173 2.09509 2.09190 2.09670 2.09454 -0.00942 3.11205 -1.04510 -3.13488 1.05771 -2.34499 0.15877 2.32782 -0.19042 -2.16443 1.06915 -0.72867 2.50492 1.15789 -3.04472 -0.97259 -1.68113 0.39944 2.47156 0.02092 -3.12176 2.85656 -0.28612 -0.01213 2.57495 -2.63667 -0.04959 2.42857 -0.73385 -2.70312 0.41765 -0.06972 3.05105 0.84761 -1.23573 2.97523 -2.38523 1.81462 -0.25761 -0.36001 2.76138 2.78270 -0.37910 -3.14033 0.00450 0.02073 -3.11763 -3.13840 -0.03970 -0.01734 3.08135 -0.00833 3.13409 3.12992 -0.01084 0.00159 3.13292 -3.09774 0.03359 -0.00759 -3.13992 3.13318 0.00084 0.01094 -3.13989 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0.00000 0.00000 0.00000 0.00000 -0.00029 0.00523 0.00500 0.00521 0.00015 0.00054 -0.00059 -0.00067 0.00005 0.00018 0.00060 0.00072 -0.00061 -0.00070 -0.00068 -0.00089 -0.00099 -0.00096 0.00007 0.00017 0.00036 0.00047 -0.00037 -0.00030 0.00015 0.00023 0.00333 0.00303 0.00341 0.00311 0.00286 0.00256 0.00048 0.00056 0.00060 0.00035 0.00043 0.00047 -0.00018 -0.00021 -0.00029 -0.00032 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00009 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00009 0.00001 -0.00004 -0.00002 -0.00001 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0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00030 0.00005 0.00000 0.00004 0.00000 0.00028 0.00009 0.00006 -0.00024 -0.00008 0.00008 0.00003 0.00005 -0.00010 0.00002 -0.00001 0.00004 -0.00005 0.00000 -0.00007 0.00006 0.00003 -0.00002 0.00007 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00016 0.00001 -0.00019 0.00019 -0.00001 -0.00017 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00034 0.00726 0.00694 0.00723 0.00004 0.00046 -0.00044 -0.00065 0.00021 0.00039 0.00068 0.00085 -0.00065 -0.00070 -0.00069 -0.00080 -0.00085 -0.00084 0.00011 0.00015 0.00027 0.00030 -0.00028 -0.00034 0.00026 0.00020 0.00439 0.00396 0.00448 0.00406 0.00390 0.00347 0.00046 0.00050 0.00055 0.00029 0.00032 0.00038 -0.00006 -0.00003 -0.00010 -0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.63644 2.80514 2.38215 2.36386 2.41241 2.82418 2.77505 2.64300 2.77075 2.61922 1.92710 2.92194 2.84042 2.06985 2.06785 2.07121 2.92267 2.08612 2.08365 2.83816 2.08427 2.07583 2.08415 2.68009 2.68333 2.66421 2.06879 2.66809 2.07215 2.67447 2.06985 2.67290 2.07000 2.07041 2.01669 2.22960 2.22206 2.08144 2.07100 2.09025 2.04019 2.02107 2.06428 2.06584 2.03578 2.01671 2.04640 2.05294 2.05094 2.04189 2.14845 2.13586 1.99504 2.16028 1.91417 2.20853 1.94199 1.89593 1.91594 1.89127 1.92079 1.89704 2.10449 2.13376 2.04494 1.92282 1.82794 1.92242 1.94211 1.90524 1.94245 2.05340 2.14582 2.08379 2.10023 2.06397 2.11898 2.09790 2.10522 2.07928 2.09602 2.09263 2.09453 2.09632 2.09173 2.09508 2.09191 2.09671 2.09454 -0.00935 3.11171 -1.03784 -3.12794 1.06494 -2.34495 0.15923 2.32738 -0.19107 -2.16422 1.06954 -0.72799 2.50577 1.15724 -3.04542 -0.97329 -1.68193 0.39859 2.47073 0.02104 -3.12161 2.85683 -0.28582 -0.01241 2.57461 -2.63641 -0.04939 2.43295 -0.72988 -2.69864 0.42171 -0.06583 3.05452 0.84807 -1.23523 2.97579 -2.38494 1.81494 -0.25723 -0.36007 2.76136 2.78260 -0.37916 -3.14031 0.00452 0.02071 -3.11764 -3.13842 -0.03971 -0.01734 3.08137 -0.00832 3.13410 3.12992 -0.01084 0.00160 3.13293 -3.09774 0.03359 -0.00758 -3.13994 3.13318 0.00082 0.01093 -3.13989 -3.12039 0.01199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.023419 0.003514 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.169486e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 13 9 10 12 7 8 9 11 12 25 8 10 20 21 22 11 23 24 14 26 27 28 15 16 17 29 18 30 19 31 19 32 33 1.3951 1.4844 1.2606 1.2509 1.2766 1.4946 1.4685 1.3986 1.4662 1.386 1.0198 1.5461 1.5031 1.0953 1.0943 1.096 1.5466 1.1039 1.1026 1.5019 1.103 1.0985 1.1029 1.4182 1.42 1.4098 1.0948 1.4119 1.0965 1.4153 1.0953 1.4144 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 8 11 11 12 5 5 8 8 10 5 5 7 7 21 2 2 5 1 1 3 6 6 6 9 9 23 4 4 6 1 1 1 26 26 27 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 13 9 9 12 25 25 10 20 10 20 20 21 22 21 22 22 5 11 11 3 7 7 9 23 24 23 24 24 6 14 14 26 27 28 27 28 28 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 115.5483 127.7292 127.3115 119.2575 118.6572 119.7625 116.8785 115.7933 118.2709 118.3777 116.6461 115.544 117.2482 117.6223 117.5162 116.9908 123.0976 122.3732 114.3099 123.7751 109.6776 126.5359 111.266 108.6299 109.7716 108.3644 110.0545 108.6932 120.5789 122.2544 117.1668 110.16 104.7325 110.1574 111.2638 109.1629 111.3042 117.6501 122.9476 119.3923 120.3345 118.2562 121.4091 120.2007 120.6214 119.133 120.0932 119.8989 120.0079 120.1105 119.8471 120.0398 119.8573 120.1322 120.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 13 13 10 10 10 9 9 9 9 7 7 8 8 12 12 12 25 25 25 11 11 25 25 10 10 20 20 5 5 8 8 20 20 2 2 2 5 5 5 4 4 6 6 12 12 16 16 12 12 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 13 13 13 7 7 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 26 27 28 10 20 21 22 2 11 2 11 9 23 24 9 23 24 4 14 4 14 21 22 21 22 1 3 1 3 1 3 6 23 24 6 23 24 15 16 15 16 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -0.5395 178.3074 -59.8797 -179.6156 60.602 -134.3579 9.0966 133.3744 -10.9101 -124.0129 61.2579 -41.7497 143.5211 66.3424 -174.4496 -55.7256 -96.3219 22.8861 141.6101 1.1989 -178.8638 163.6691 -16.3935 -0.695 147.5337 -151.07 -2.8412 139.1465 -42.0463 -154.8775 23.9297 -3.9949 174.8122 48.5644 -70.8019 170.4683 -136.6636 103.9701 -14.7597 -20.6268 158.2157 159.437 -21.7206 -179.9274 0.2581 1.1875 -178.627 -179.8169 -2.2749 -0.9937 176.5483 -0.4776 179.5701 179.331 -0.6214 0.0913 179.5031 -177.4871 1.9247 -0.4346 -179.9044 179.5177 0.0479 0.6268 -179.9027 -178.7839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 248.15009999999984 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.122078 0.000000 2.268450 5.699434 0.000000 3.952231 4.000721 5.147559 0.000000 3.087454 2.305123 3.399893 3.536395 0.000000 4.697570 2.968284 6.204511 2.283018 3.567569 0.000000 2.330183 3.547206 2.448500 3.046218 1.484606 3.978086 0.000000 3.693614 3.109319 3.119659 3.979173 1.480881 4.600075 1.524994 0.000000 3.941951 1.208203 4.742753 3.218371 1.427509 2.462289 2.575683 2.603836 0.000000 1.375825 4.790062 1.204948 4.060702 2.524005 5.019981 1.503259 2.623672 3.734188 0.000000 3.687266 2.431735 5.172420 2.776675 2.479099 1.471006 3.144929 3.789342 1.535937 4.011594 0.000000 4.747545 3.737832 6.115853 1.221648 3.948811 1.401859 3.881155 4.623771 3.172962 4.970698 2.490703 0.000000 1.454040 6.471689 2.697258 5.258712 4.417298 5.976642 3.695666 4.956694 5.302831 2.408103 4.947993 6.047960 0.000000 6.174092 4.783351 7.522970 2.407346 5.362059 2.439804 5.289858 5.919681 4.474243 6.405083 3.816926 1.495078 7.423883 0.000000 6.976065 5.282809 8.001883 3.027091 5.923618 3.558616 5.751777 6.168161 5.143279 6.979922 4.839110 2.490393 8.275418 1.401674 0.000000 6.925795 5.684406 8.532165 3.512773 6.377922 3.013155 6.386782 7.117866 5.381028 7.372985 4.432096 2.520771 8.053578 1.401222 2.433213 0.000000 8.316077 6.502235 9.370028 4.370401 7.304237 4.737829 7.144592 7.529581 6.463548 8.357458 6.107372 3.777430 9.577890 2.419433 1.397608 2.802951 0.000000 8.272699 6.833486 9.824118 4.717423 7.676539 4.345283 7.662875 8.323168 6.654827 8.686286 5.791962 3.797040 9.385744 2.418668 2.802219 1.397440 2.425363 0.000000 8.889755 7.186661 10.198695 5.062926 8.077555 5.054194 7.990010 8.501687 7.118445 9.120924 6.507745 4.285577 10.076095 2.790873 2.422565 2.423163 1.398852 1.399330 0.000000 2.644737 3.821655 3.167439 2.081353 2.258563 3.540660 1.117379 2.303926 2.856791 2.186645 3.099054 3.096399 4.025870 4.424121 4.837246 5.557705 6.212894 6.786084 7.064430 0.000000 4.069206 3.836727 2.943238 5.039354 2.191538 5.608087 2.283635 1.099060 3.436513 2.851390 4.659240 5.705967 5.126039 7.017080 7.253307 8.202963 8.606090 9.418084 9.595582 3.220995 0.000000 4.591519 3.107282 4.034183 3.964478 2.246980 4.681027 2.277050 1.094238 2.909679 3.553534 4.173979 4.542255 5.908241 5.654174 5.671417 6.943584 6.972271 8.038405 8.050212 2.638588 1.818294 0.000000 4.220336 2.799180 5.798976 3.834257 3.136113 2.130913 4.018176 4.566219 2.171900 4.687549 1.114206 3.397148 5.300330 4.558906 5.675766 4.918405 6.854688 6.245303 7.097094 4.129416 5.301894 5.030761 0.000000 2.700565 3.327066 4.466464 2.599712 2.531903 2.131632 2.738149 3.783529 2.207410 3.277368 1.122607 2.707082 3.914491 4.131777 5.184547 4.732980 6.482266 6.128018 6.880703 2.650897 4.603712 4.342844 1.791349 0.000000 5.636504 3.107306 7.122294 3.186416 4.257200 1.016985 4.866656 5.305091 2.960202 5.949269 2.128510 2.117431 6.889942 2.619440 3.698391 2.909449 4.690894 4.101792 4.854624 4.491961 6.286119 5.300562 2.380435 2.987587 0.000000 2.103020 7.157572 2.517735 5.667191 4.985604 6.713980 4.017323 5.232970 6.003757 2.615517 5.774284 6.599364 1.095439 7.930918 8.656303 8.639154 9.943703 9.926705 10.519823 4.287439 5.316868 6.132220 6.244604 4.742334 7.672399 0.000000 2.002531 6.829564 3.723008 5.264965 4.983340 5.875948 4.317508 5.693342 5.634493 3.246702 4.979437 5.951713 1.094987 7.237912 8.199221 7.695848 9.436312 9.001772 9.794830 4.441508 6.001531 6.588835 5.253565 3.886915 6.761631 1.815142 0.000000 2.080364 6.572853 2.889496 5.999077 4.539933 6.430522 4.101582 5.144868 5.470476 2.790852 5.230563 6.696913 1.094198 8.124621 9.011729 8.742064 10.341847 10.107165 10.835599 4.660866 5.139434 6.182580 5.409168 4.304109 7.274641 1.802996 1.815886 0.000000 6.713648 4.988443 7.448941 2.872280 5.479234 3.805312 5.222237 5.486275 4.874221 6.514241 4.867923 2.686767 8.056557 2.164541 1.091415 3.420374 2.165255 3.893523 3.414222 4.329358 6.539645 4.874955 5.814328 5.187176 4.089262 8.353069 8.117957 8.782125 0.000000 6.627108 5.724127 8.435452 3.732126 6.326371 2.855477 6.405801 7.251451 5.316505 7.248625 4.129573 2.742159 7.653393 2.166650 3.421522 1.090123 3.892999 2.160626 3.411434 5.666073 8.301966 7.234035 4.429503 4.360864 2.738110 8.327581 7.196219 8.290636 4.320674 0.000000 9.035904 7.101763 9.893881 5.096745 7.908965 5.648236 7.700275 7.956944 7.143920 8.951325 6.959043 4.647215 10.316588 3.407628 2.158035 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6.945690 2.726820 4.611360 4.311549 1.792947 0.000000 6.498557 3.211647 6.988082 3.212347 4.361354 1.019779 5.101593 5.497702 3.081168 6.177482 2.150320 2.089096 7.770597 2.635455 3.965960 2.661529 4.951083 3.986448 4.961252 4.769764 6.430733 5.489731 2.344521 2.958681 0.000000 2.132737 7.587257 2.730509 6.482964 5.279605 7.608672 4.093974 5.114188 6.475870 2.725929 6.606621 7.492544 1.102961 8.814841 9.186872 9.862611 10.509395 11.105020 11.402466 4.435224 5.012400 5.920896 7.154741 5.702227 8.575500 0.000000 2.059008 7.781981 3.810866 5.962119 5.651502 7.101145 4.427202 5.790787 6.578249 3.314021 6.317047 6.895318 1.098481 8.083236 8.483616 9.022672 9.724844 10.197982 10.521135 4.400693 6.003354 6.508271 6.897430 5.274229 8.068060 1.817134 0.000000 2.132640 7.210200 2.733700 6.234482 4.996739 6.877553 4.115251 5.335023 6.001257 2.731077 5.798987 7.013820 1.102876 8.368691 8.992896 9.219513 10.318855 10.517192 11.020690 4.489071 5.357717 6.264685 6.147147 4.819480 7.771754 1.797626 1.817501 0.000000 6.585501 5.190863 7.837612 2.536188 5.666597 3.993227 5.421080 5.812361 5.068357 6.678096 4.979169 2.658840 7.970447 2.163331 1.094759 3.432304 2.189711 3.920795 3.449134 4.467877 6.884477 5.227718 5.953433 5.137435 4.448215 8.553198 7.962824 8.552204 0.000000 7.713309 5.272118 8.682583 4.038233 6.283286 2.674672 6.707793 7.311658 5.116045 7.722126 4.043870 2.813552 8.920797 2.191994 3.449399 1.096534 3.923078 2.168708 3.436114 6.106399 8.322586 7.198596 4.281949 4.485096 2.186652 9.821610 8.969601 8.996067 4.342096 0.000000 9.000988 7.269047 10.353911 4.936885 8.105045 5.847973 7.943094 8.281536 7.339679 9.183336 7.102608 4.672502 10.327717 3.444513 2.174134 3.922676 1.095319 3.441725 2.180196 6.984104 9.346241 7.616987 7.934725 7.353423 5.963696 10.946297 10.194944 10.911904 2.526416 5.018300 0.000000 9.833333 7.296072 10.979327 5.831718 8.517878 5.011349 8.845121 9.367141 7.341878 9.942203 6.450579 4.739286 11.055249 3.446265 3.921670 2.175501 3.442085 1.095399 2.179854 8.107151 10.422365 9.057656 6.738526 6.884950 4.503068 11.940972 10.979763 11.238848 5.016017 2.491120 4.347761 0.000000 10.377206 8.117570 11.692724 6.177329 9.265626 6.223282 9.353638 9.773349 8.240487 10.556319 7.667364 5.432103 11.662751 3.931376 3.440636 3.441226 2.181776 2.179695 1.095616 8.464875 10.858685 9.237859 8.237060 8.032904 5.978377 12.431951 11.512921 12.068389 4.358266 4.337887 2.513056 2.510766 0.000000 0.7457614 0.1601682 0.1471900 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10153 NPrTT= 52444 LenC2= 8624 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.625696147512 -912.433573126899 0.192123020613 -912.881935099899 -0.448361973000 -912.926275887308 -0.044340787409 -912.986688607157 -0.060412719849 -912.991789635111 -0.005101027954 -912.992637987390 -0.000848352279 -912.992727071417 -0.000089084027 -912.992736498880 -0.000009427464 -912.992735117261 0.000001381620 -912.992734302767 0.000000814493 -912.992735487492 -0.000001184725 -912.992735493269 -0.000000005777 -912.992735522739 -0.000000029470 -912.992735524756 -0.000000002016 -912.992735524845 -0.000000000089 -912.992735524853 -0.000000000009 -912.992735524846 0.000000000008 -912.992735525 18 9.096578974564e+02 -4.879940812607e+03 1.684228737498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26209886e+00 -4.31878951e-01 -1.02712595e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 7 6 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 1 0.016976662 0.004622227 -0.007326536 0.028935432 0.064945025 0.023953017 -0.061536862 -0.012112983 0.032961689 -0.042181141 -0.042439478 0.034164657 0.016910904 -0.001252007 -0.004804122 -0.002569453 -0.001883740 -0.004085181 -0.001129284 -0.010731341 0.006903162 -0.010291255 0.003073002 0.007593674 -0.041027326 -0.058009103 -0.017535625 0.051368344 0.014381124 -0.016362564 -0.004203943 -0.013773461 -0.009896362 0.033858294 0.046341584 -0.037794450 0.002886637 -0.004016956 -0.006003731 -0.010758948 0.001716831 0.000161679 -0.003395088 -0.001787934 0.008398447 -0.001714993 0.002541834 -0.008546403 0.002249411 -0.000070973 0.010452572 0.007101608 -0.000991996 -0.007875141 0.011784287 -0.000811124 0.000920994 -0.006077552 0.012631731 -0.001980115 0.000769096 -0.003200282 -0.002981647 0.006503622 0.000254464 -0.003270993 0.003848054 -0.000828517 0.006112871 0.005395449 0.010117676 0.004709408 0.006349897 -0.000405953 0.000685451 -0.003683186 -0.003706116 0.000920706 -0.003715458 -0.003742984 -0.004774173 -0.006407469 -0.000242109 -0.003653790 -0.002242305 0.000167414 0.001252397 -0.001974518 -0.000036264 -0.003248467 0.001539131 0.000212879 0.003608477 0.002662265 -0.000619411 -0.003192014 0.003769686 -0.000343057 0.000532114 0.064945025 0.017800444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.014135842378 -913.014179607216 -0.000043764837 -913.014177581075 0.000002026140 -913.014174757093 0.000002823982 -913.014178033976 -0.000003276883 -913.014178044713 -0.000000010737 -913.014178076537 -0.000000031824 -913.014178078818 -0.000000002281 -913.014178079022 -0.000000000204 -913.014178079036 -0.000000000014 -913.014178079031 0.000000000005 -913.014178079 11 9.087977657585e+02 -4.830403432422e+03 1.660057457587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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0.81398 0.80977 0.21978 0.88750 0.79445 0.76067 0.06133 0.05419 0.15302 1.17428 0.81424 0.73407 0.66447 0.78075 0.96409 0.91031 0.08024 0.20970 0.15234 1.17452 0.81398 0.79202 0.24140 0.91796 0.79393 0.77995 0.04373 0.09895 0.12742 1.17437 0.81432 0.75211 0.67368 0.82480 0.88627 0.91836 0.11727 0.16717 0.17393 1.17435 0.81391 0.75375 0.47222 0.89022 0.81611 0.90059 -0.08902 0.15845 -0.14845 1.17441 0.81401 0.75598 0.56161 0.94064 0.76807 0.89540 0.08798 0.19560 0.14999 1.17439 0.81404 0.75160 0.55672 0.91909 0.78590 0.90485 0.04934 0.23996 0.16907 1.17442 0.81415 0.75634 0.52562 0.91556 0.78598 0.90351 -0.02891 0.22503 0.14916 1.17442 0.81414 0.75598 0.52113 0.92295 0.78437 0.89705 0.06107 0.20399 0.09571 1.17444 0.81416 0.75909 0.52497 0.94174 0.77391 0.87952 0.13887 0.19205 0.02556 0.50045 0.15425 0.50910 0.22796 0.50856 0.22799 0.50902 0.24249 0.50959 0.22963 0.49430 0.18486 0.50942 0.24690 0.51265 0.24889 0.50951 0.24687 0.51023 0.21868 0.51664 0.25663 0.51522 0.25099 0.51544 0.25334 0.51523 0.25074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C 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 H -0.262639 -0.221089 -0.226305 -0.300194 -0.121642 -0.362750 -0.267226 -0.419834 0.183960 0.270687 -0.484497 0.216144 -0.502280 0.257857 -0.343689 -0.364953 -0.220863 -0.230798 -0.224308 0.345306 0.262934 0.263455 0.248492 0.260775 0.320835 0.243683 0.238462 0.243615 0.271088 0.226735 0.233792 0.231214 0.234030 0.00000 1.06794375e+00 -9.81498001e-01 -8.14062687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7144 -2.4947 -2.0691 4.2277 -96.0312 -115.8456 -98.1554 13.4580 -1.5411 -5.4734 7.3128 -12.5016 5.1887 13.4580 -1.5411 -5.4734 151.5650 -86.0838 -2.4062 -30.7637 -75.4384 3.8270 -1.5410 -8.0393 -28.8140 -38.6614 -7215.8849 -1359.2119 -630.8185 95.9602 -141.4965 -17.5267 -47.0661 -138.8468 -46.3663 -1356.4355 -1240.0514 -295.5798 4.3199 -6.2840 -57.2045 0 -913.0141781 4.181E-9 1.359E-5 5.4369136,-9.2946067,3.8576931,10.0057097,-1.1457366,-4.0693558 C01 [X(C13H14N2O4)] 1.0679438 -0.981498 -0.8140627 @ 0.000005354 -0.000014398 -0.000013843 -0.000008191 -0.000005880 -0.000011391 -0.000014517 0.000002414 -0.000004959 0.000008457 0.000004413 -0.000002279 -0.000051015 0.000047421 -0.000060126 0.000001164 -0.000007538 -0.000019331 -0.000016506 -0.000030109 0.000013723 0.000005913 0.000002723 0.000013578 0.000052663 -0.000014074 0.000029158 0.000028667 0.000020707 0.000019033 -0.000011013 0.000014464 0.000005990 -0.000006416 -0.000012180 0.000016349 -0.000005315 -0.000007208 0.000004589 -0.000000437 -0.000002044 -0.000001882 -0.000003000 0.000004324 0.000000159 -0.000002582 -0.000000113 -0.000000543 0.000000560 -0.000001464 0.000000277 -0.000001431 -0.000001398 0.000002935 -0.000000220 -0.000000652 0.000002936 0.000004177 0.000002325 0.000004673 0.000000082 -0.000007084 0.000001750 0.000004533 -0.000002877 -0.000002352 0.000003356 -0.000002781 -0.000003398 0.000001058 -0.000000810 -0.000002904 0.000004513 0.000007963 0.000004233 -0.000000113 0.000005611 -0.000004708 -0.000000727 -0.000000642 0.000001188 0.000002727 -0.000001937 -0.000001301 0.000000174 0.000000018 0.000001605 0.000001512 0.000001051 0.000002527 -0.000001916 0.000001081 0.000001466 -0.000000483 -0.000001034 0.000001438 -0.000001026 -0.000000292 0.000001410 248.15009999999984 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000275472 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20118.inp" -scrdir="/scratch/" chk=000275472-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 000275472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 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 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| 0.000124 0.000038 0.127103 0.025952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.723616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.5340306122 218 512 218 69 69 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 0 248.15009999999984 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790223 0.000000 2.334851 5.368761 0.000000 4.389392 3.647122 5.531649 0.000000 3.628709 2.338974 3.056864 3.456122 0.000000 5.513611 2.942140 6.131217 2.313231 3.615222 0.000000 2.370225 3.594300 2.462269 3.206871 1.494640 4.177548 0.000000 3.759948 3.082598 3.040314 3.958391 1.468546 4.726430 1.546131 0.000000 4.625336 1.260597 4.375706 3.011630 1.398625 2.487330 2.597789 2.569584 0.000000 1.395131 4.865738 1.250898 4.388467 2.554337 5.247402 1.503104 2.617503 3.778382 0.000000 4.621877 2.463526 4.867740 2.758058 2.475720 1.466221 3.237868 3.815340 1.546619 4.143029 0.000000 5.363554 3.503830 6.346078 1.276591 3.957262 1.386032 4.112511 4.731733 3.074999 5.288351 2.461166 0.000000 1.484421 7.132645 2.747136 5.808333 4.895427 6.812726 3.747691 5.005544 5.947840 2.436431 5.856261 6.736537 0.000000 6.697671 4.601528 7.821046 2.435544 5.405476 2.465306 5.539072 6.074628 4.437321 6.730058 3.822910 1.501907 8.044467 0.000000 7.142973 5.338630 8.388246 2.877230 6.069942 3.714848 5.997480 6.437035 5.264755 7.240951 4.936515 2.498831 8.510194 1.418246 0.000000 7.738648 5.352554 8.824403 3.702607 6.377262 2.942979 6.669876 7.223830 5.261866 7.785262 4.400513 2.567441 9.013288 1.419953 2.450391 0.000000 8.487357 6.555927 9.794121 4.278160 7.457082 4.896041 7.403094 7.804299 6.592432 8.638409 6.218679 3.805484 9.822715 2.453312 1.409836 2.827360 0.000000 8.994635 6.570358 10.171380 4.872245 7.711331 4.341809 7.958786 8.466749 6.592619 9.100421 5.804538 3.852064 10.261650 2.454937 2.826360 1.411901 2.448833 0.000000 9.330655 7.094662 10.609173 5.105776 8.183236 5.150263 8.279504 8.722312 7.167073 9.481111 6.585853 4.336595 10.631468 2.835763 2.447762 2.449040 1.415270 1.414435 0.000000 2.487988 3.797687 3.380929 2.318155 2.204168 3.785282 1.095315 2.280354 2.834492 2.221657 3.197952 3.402289 3.970534 4.740021 5.083628 5.949047 6.476834 7.176894 7.405160 0.000000 4.080553 3.818035 2.752693 5.034350 2.177129 5.695797 2.270850 1.094259 3.390365 2.788040 4.649878 5.798750 5.096988 7.158330 7.527185 8.281813 8.889037 9.538411 9.809600 3.182762 0.000000 4.500610 2.997900 4.081147 3.797950 2.198135 4.771790 2.271043 1.096035 2.828444 3.537064 4.157234 4.571348 5.824372 5.750056 5.923473 6.969116 7.230500 8.111137 8.226005 2.573543 1.867441 0.000000 5.300272 2.845936 5.268861 3.833622 3.077168 2.098235 4.046326 4.513722 2.164836 4.750409 1.103925 3.362427 6.387009 4.562147 5.792460 4.860946 6.991445 6.244101 7.185978 4.183803 5.196911 4.952946 0.000000 3.704322 3.337630 4.269488 2.683464 2.529164 2.111715 2.821131 3.812037 2.185720 3.449832 1.102622 2.731116 4.875764 4.152720 5.188843 4.812607 6.507677 6.213293 6.945690 2.726820 4.611360 4.311548 1.792946 0.000000 6.498558 3.211648 6.988082 3.212347 4.361354 1.019779 5.101593 5.497702 3.081169 6.177481 2.150320 2.089095 7.770597 2.635455 3.965961 2.661529 4.951083 3.986448 4.961252 4.769765 6.430734 5.489731 2.344521 2.958681 0.000000 2.132737 7.587257 2.730509 6.482963 5.279604 7.608672 4.093973 5.114188 6.475870 2.725929 6.606621 7.492544 1.102961 8.814841 9.186872 9.862610 10.509394 11.105019 11.402466 4.435223 5.012400 5.920896 7.154740 5.702227 8.575500 0.000000 2.059008 7.781981 3.810866 5.962119 5.651502 7.101146 4.427203 5.790787 6.578249 3.314022 6.317047 6.895319 1.098481 8.083237 8.483617 9.022672 9.724845 10.197983 10.521136 4.400692 6.003354 6.508271 6.897430 5.274229 8.068060 1.817133 0.000000 2.132639 7.210200 2.733701 6.234481 4.996739 6.877553 4.115251 5.335023 6.001256 2.731078 5.798987 7.013820 1.102877 8.368691 8.992896 9.219512 10.318855 10.517192 11.020689 4.489071 5.357717 6.264685 6.147146 4.819479 7.771753 1.797626 1.817502 0.000000 6.585501 5.190863 7.837612 2.536188 5.666597 3.993227 5.421080 5.812361 5.068357 6.678096 4.979169 2.658840 7.970446 2.163331 1.094759 3.432304 2.189712 3.920795 3.449134 4.467877 6.884477 5.227717 5.953432 5.137435 4.448215 8.553197 7.962823 8.552203 0.000000 7.713308 5.272119 8.682583 4.038232 6.283286 2.674672 6.707793 7.311657 5.116045 7.722125 4.043871 2.813551 8.920796 2.191993 3.449398 1.096534 3.923078 2.168708 3.436113 6.106399 8.322586 7.198595 4.281949 4.485096 2.186652 9.821609 8.969601 8.996066 4.342096 0.000000 9.000989 7.269047 10.353911 4.936885 8.105046 5.847973 7.943095 8.281536 7.339679 9.183336 7.102608 4.672502 10.327717 3.444513 2.174134 3.922676 1.095319 3.441724 2.180196 6.984104 9.346241 7.616987 7.934725 7.353424 5.963696 10.946297 10.194944 10.911903 2.526416 5.018300 0.000000 9.833333 7.296072 10.979326 5.831718 8.517878 5.011349 8.845121 9.367141 7.341878 9.942202 6.450579 4.739285 11.055248 3.446265 3.921669 2.175501 3.442085 1.095399 2.179853 8.107151 10.422365 9.057655 6.738526 6.884950 4.503067 11.940971 10.979763 11.238848 5.016017 2.491120 4.347760 0.000000 10.377206 8.117570 11.692723 6.177330 9.265626 6.223281 9.353638 9.773349 8.240487 10.556318 7.667364 5.432102 11.662751 3.931376 3.440635 3.441225 2.181776 2.179694 1.095615 8.464875 10.858685 9.237858 8.237060 8.032904 5.978377 12.431950 11.512921 12.068388 4.358265 4.337886 2.513056 2.510765 0.000000 C13H14N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:13,19,17,18,15,16,11,8,14,7,9,12,10,6,5,2,4,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:33OO1O1O1NNCCC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s2s5;s1s3s7;s6s9;s4s6;s1;s12;s14;s14;s15;s16;s17s18;s7;s8;s8;s11;s11;s6;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7457614 0.1601682 0.1471900 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= 10153 NPrTT= 52444 LenC2= 8624 LenP2D= 27617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.04D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.637990929411 -912.315490566557 0.322500362854 -912.898349188297 -0.582858621740 -912.956952553108 -0.058603364811 -913.006459257936 -0.049506704828 -913.012611450413 -0.006152192477 -913.014050470194 -0.001439019781 -913.014183898897 -0.000133428703 -913.014196775688 -0.000012876791 -913.014180063018 0.000016712670 -913.014177974425 0.000002088593 -913.014180458531 -0.000002484106 -913.014180459297 -0.000000000767 -913.014180494225 -0.000000034927 -913.014180497515 -0.000000003291 -913.014180497635 -0.000000000119 -913.014180497691 -0.000000000056 -913.014180497691 0.000000000000 -913.014180498 18 9.087977227321e+02 -4.830403305604e+03 1.660057371762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. 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= 23871 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= 1.03D-14 1.00D-09 XBig12= 3.75D+02 8.81D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.96D+02 4.06D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.08D-01 6.52D-02. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.56D-04 1.95D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.19D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.47D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.40D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.987 -0.110 135.102 -0.262 -10.819 139.241 375.210 4.405 251.815 -6.436 -43.534 272.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.400S 2018-04-25T23:25:17.000+02:00 -18.81755 -18.76866 -18.74821 -18.74475 -14.04097 -14.04042 -10.03739 -10.01213 -10.01089 -9.96423 -9.95650 -9.95495 -9.95260 -9.93232 -9.92722 -9.92328 -9.92284 -9.92003 -9.91838 -1.01734 -0.96599 -0.95476 -0.93988 -0.90732 -0.85577 -0.79217 -0.71722 -0.70121 -0.69026 -0.68131 -0.64837 -0.60100 -0.57901 -0.55977 -0.54303 -0.53040 -0.50470 -0.49768 -0.48293 -0.46419 -0.45248 -0.43664 -0.43107 -0.41469 -0.41399 -0.40466 -0.39749 -0.39347 -0.38848 -0.37914 -0.37226 -0.36828 -0.36620 -0.35467 -0.33447 -0.32811 -0.32564 -0.32000 -0.31413 -0.31347 -0.31120 -0.26615 -0.24357 -0.24216 -0.24041 -0.23848 -0.22855 -0.21707 -0.20706 -0.08267 -0.07106 -0.05272 -0.04349 -0.00137 0.03240 0.04936 0.05883 0.08020 0.09032 0.09080 0.09416 0.09732 0.11040 0.11881 0.12401 0.13062 0.13679 0.14085 0.14983 0.15386 0.15977 0.16686 0.17114 0.17989 0.19019 0.19738 0.19873 0.20400 0.21269 0.21491 0.22416 0.23666 0.24152 0.25119 0.25768 0.26139 0.26365 0.27075 0.28250 0.28801 0.29642 0.30160 0.31512 0.31808 0.32344 0.32758 0.33089 0.33970 0.34800 0.35467 0.36100 0.37203 0.37434 0.37534 0.38206 0.38537 0.38808 0.39712 0.40274 0.41160 0.42006 0.42861 0.44427 0.45528 0.46341 0.46916 0.47660 0.48771 0.49029 0.50293 0.50546 0.51486 0.53760 0.55985 0.58960 0.60740 0.61169 0.61733 0.63674 0.64785 0.65587 0.68519 0.69145 0.69413 0.71182 0.73357 0.75216 0.76410 0.79162 0.80195 0.81448 0.82941 0.83496 0.85815 0.86468 0.87826 0.89517 0.90396 0.90977 0.92063 0.93714 0.94742 0.96626 0.96965 0.98060 0.99767 1.02998 1.03918 1.05318 1.07385 1.09212 1.10093 1.11461 1.12704 1.15467 1.16842 1.18027 1.20438 1.23743 1.25918 1.30233 1.35059 1.40904 1.47257 1.53366 1.63323 1.65495 1.71806 1.75027 22.26841 22.34639 22.43382 22.48626 22.49642 22.53160 22.54039 22.57112 22.57968 22.61689 22.65471 22.66503 22.76090 31.47593 31.48515 41.48789 41.53342 41.53849 41.57957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C 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 H -0.262591 -0.221081 -0.226297 -0.300169 -0.121600 -0.362705 -0.267198 -0.419800 0.183932 0.270611 -0.484485 0.216028 -0.502340 0.257981 -0.343723 -0.365032 -0.220858 -0.230820 -0.224324 0.345261 0.262930 0.263462 0.248493 0.260766 0.320835 0.243699 0.238473 0.243635 0.271110 0.226755 0.233800 0.231218 0.234037 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 O O N N C C C C C C C C C C C C C -0.262591 -0.221081 -0.226297 -0.300169 -0.121600 -0.041871 0.078063 0.106592 0.183932 0.270611 0.024774 0.216028 0.223466 0.257981 -0.072613 -0.138278 0.012942 0.000397 0.009713 0.00000 9.63798390e-01 -1.10629504e+00 -7.83049423e-01 2.26987461e+02 -1.10169886e-01 1.35102235e+02 -2.62286529e-01 -1.08187693e+01 1.39241385e+02 -6.2383 -2.6669 -1.9211 0.0007 0.0008 0.0009 21.7348 27.5886 28.3419 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 21.7082 27.5590 28.2508 50.2276 59.6196 74.0108 77.3253 93.1833 118.8877 153.5060 164.0979 195.8009 214.2648 257.8642 264.8805 301.2035 313.5325 347.1973 379.1390 403.1595 419.2624 438.4431 498.0869 524.1528 555.9438 579.1299 614.5944 648.7704 660.0880 688.3521 703.4873 733.4266 765.1427 793.6838 803.7050 817.6512 857.3001 880.4913 915.5573 937.9427 959.3321 983.7960 985.3595 990.5934 1005.6088 1009.1419 1025.0439 1045.1331 1067.8289 1084.5906 1111.9379 1112.5582 1126.5693 1136.3137 1149.7262 1153.0853 1163.9606 1174.5753 1190.7007 1236.5813 1286.1234 1315.1814 1318.1633 1343.4434 1385.5830 1409.9616 1426.5079 1431.2809 1438.7563 1452.8299 1454.7077 1462.2268 1469.0188 1496.5205 1564.8733 1600.7400 1611.8751 1613.2413 1648.7028 3005.9198 3028.1919 3086.4665 3094.3363 3108.0996 3124.7822 3134.4673 3141.8952 3147.4404 3153.7288 3159.9700 3171.3917 3201.8138 3573.6390 4.6243 5.6492 5.9669 4.8084 6.3964 5.6963 5.8690 1.1489 4.2959 4.0963 4.8471 3.5503 4.6364 3.7353 5.8164 4.3632 5.6851 3.9733 4.2347 2.8123 4.8130 5.0348 2.9475 1.5228 4.6153 4.1435 6.3591 3.8047 6.0181 5.0756 1.5512 6.0226 5.2796 2.4252 2.7304 4.1875 1.2501 6.0137 5.8124 1.4421 3.9975 3.5772 1.4782 4.6310 1.3442 2.0372 2.3469 2.6289 1.2069 1.5903 1.4217 1.2856 2.2225 2.1677 1.5389 2.1719 2.8637 1.0609 1.1487 1.2300 2.2648 1.6636 1.3417 1.5271 9.2149 1.8731 1.4064 1.7493 1.3733 1.0497 1.2628 1.0517 1.9123 2.2963 6.3682 6.6301 6.2628 8.6595 9.6615 1.0296 1.0587 1.0532 1.1046 1.1046 1.0862 1.0877 1.0914 1.0924 1.1048 1.0959 1.1007 1.1186 1.0782 0.0013 0.0025 0.0028 0.0071 0.0134 0.0184 0.0207 0.0059 0.0358 0.0569 0.0769 0.0802 0.1254 0.1463 0.2404 0.2332 0.3293 0.2822 0.3586 0.2693 0.4985 0.5702 0.4308 0.2465 0.8404 0.8188 1.4152 0.9435 1.5450 1.4170 0.4523 1.9087 1.8211 0.9001 1.0391 1.6494 0.5413 2.7469 2.8706 0.7475 2.1676 2.0399 0.8456 2.6774 0.8009 1.2223 1.4529 1.6919 0.8108 1.1022 1.0357 0.9375 1.6619 1.6491 1.1985 1.7014 2.2859 0.8624 0.9596 1.1082 2.2072 1.6954 1.3735 1.6239 10.4233 2.1939 1.6862 2.1114 1.6749 1.3055 1.5745 1.3248 2.4315 3.0300 9.1881 10.0095 9.5869 13.2782 15.4732 5.4812 5.7202 5.9111 6.2317 6.2870 6.2490 6.2962 6.3476 6.3758 6.4742 6.4477 6.5227 6.7567 8.1129 2.1860 1.5212 0.1704 1.1953 5.3124 3.2078 2.0895 0.3026 2.3292 8.7442 2.6842 10.2141 12.3477 5.8577 6.9286 17.2498 11.0442 14.4690 0.1732 0.3891 10.2024 16.1774 31.5252 60.2935 28.7549 7.2884 0.7686 17.8894 1.5499 6.0013 87.7170 8.5045 16.0017 16.8490 10.4022 2.8041 1.1070 4.7640 2.2048 3.1724 24.3788 3.2704 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