Gaussian 09 GINC-KIMIK2024 CBGUSER 000274967 EM64L-G09RevD.01 9-Mar-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 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19919.inp" -scrdir="/scratch/" chk=000274967.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 000274967 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 12 12 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 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 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 0 0 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 10 18 7 10 20 9 18 26 6 7 9 8 12 11 10 14 13 15 21 16 22 15 23 17 24 25 17 27 28 19 29 30 31 1.2171 1.211 1.4087 1.4254 1.0248 1.4257 1.4222 1.0272 1.4615 1.4232 1.4308 1.4148 1.4142 1.4122 1.4727 1.4089 1.4007 1.3884 1.0863 1.3905 1.0891 1.3981 1.0957 1.3886 1.0953 1.0924 1.4044 1.0911 1.088 1.5023 1.0981 1.1044 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 18 6 6 7 5 5 8 3 3 5 6 6 10 4 4 5 1 1 3 7 7 15 6 6 16 9 9 15 8 8 17 11 11 13 12 12 17 14 14 16 2 2 4 18 18 18 29 29 30 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 20 20 18 26 26 7 9 9 8 12 12 5 11 11 10 14 14 5 13 13 3 8 8 15 21 21 16 22 22 15 23 23 17 24 24 13 25 25 17 27 27 16 28 28 4 19 19 29 30 31 30 31 31 123.4614 118.9936 117.4449 126.4773 115.6546 117.848 118.0454 125.7713 116.1728 119.2137 123.3627 117.3551 119.6703 118.3901 121.9264 121.3396 121.0278 117.5124 118.963 120.1856 120.717 117.3734 127.1272 115.4371 118.9782 120.599 120.4227 120.9837 120.1582 118.7519 120.2541 120.3512 119.3919 120.2317 118.7534 121.01 120.7065 119.957 119.3078 120.8177 119.7683 119.4107 119.2057 120.5721 120.204 122.5907 124.1909 113.2177 112.8233 109.6893 112.6125 106.7008 108.008 106.6577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 20 20 7 7 20 20 18 18 26 26 9 9 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 10 10 4 4 5 5 7 7 21 21 6 6 22 22 9 9 23 23 8 8 24 24 12 12 27 27 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 7 7 7 7 10 10 10 10 9 9 9 9 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 5 11 5 11 1 8 1 8 5 13 5 13 2 19 2 19 8 12 8 12 3 11 3 11 4 13 4 13 10 14 10 14 16 22 16 22 15 21 15 21 1 3 1 3 17 24 17 24 15 23 15 23 13 25 13 25 17 27 17 27 11 25 11 25 16 28 16 28 14 28 14 28 29 30 31 29 30 31 -0.7442 177.9594 -177.009 1.6947 -171.7315 10.9317 4.5871 -172.7497 -166.9373 17.2471 14.7374 -161.0782 2.5559 -177.7432 -179.1515 0.5495 18.3136 -158.5956 -162.9179 20.1729 -14.0974 167.2463 167.0159 -11.6404 17.9076 -166.2997 -163.3035 12.4892 -8.0051 176.0792 169.0885 -6.8272 -177.1466 6.6478 5.8907 -170.3149 -174.9887 4.9182 3.6841 -176.409 176.673 -6.2935 -7.2729 169.7606 2.8826 -177.9093 -173.1844 6.0237 170.1813 -9.2129 -5.5601 175.0457 3.9533 -178.0071 -175.9538 2.0859 -1.0077 179.6623 175.2502 -4.0798 -3.0139 178.9339 176.3861 -1.6661 2.2029 -179.3488 -176.9871 1.4612 -3.1495 178.3964 176.1829 -2.2713 118.5046 -0.2945 -118.905 -61.1908 -179.9899 61.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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= 8687 LenP2D= 28845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00681 0.01210 0.01324 0.01352 0.01471 0.01557 0.01641 0.01697 0.01767 0.01812 0.01921 0.01964 0.02020 0.02062 0.02072 0.02089 0.02107 0.02135 0.02148 0.02164 0.02183 0.02393 0.03426 0.03629 0.04027 0.06342 0.07523 0.14880 0.15460 0.15806 0.15932 0.15977 0.15985 0.15996 0.16018 0.16031 0.16108 0.16205 0.16907 0.21959 0.22051 0.22350 0.22712 0.23367 0.23521 0.23919 0.24068 0.24568 0.24732 0.25411 0.26465 0.29358 0.31170 0.33301 0.33433 0.33767 0.34084 0.34208 0.34384 0.34550 0.34692 0.34866 0.35045 0.35248 0.36103 0.36497 0.38019 0.38328 0.39733 0.40714 0.41116 0.42170 0.43010 0.43085 0.43487 0.43730 0.44455 0.44866 0.45511 0.46267 0.46903 0.47913 0.50062 0.61893 0.81752 0.98241 RFO step: Lambda=-1.05196273D-08. 1 2 0.00076374 0.00000085 0.00000082 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.40033 2.39020 2.65382 2.64496 1.93608 2.69308 2.64822 1.93175 2.79631 2.70935 2.72767 2.71586 2.70753 2.67807 2.80679 2.67848 2.67532 2.65204 2.07094 2.65901 2.06639 2.66755 2.06044 2.65355 2.06932 2.06901 2.67867 2.07078 2.06857 2.88755 2.08672 2.08394 2.08716 2.20336 2.06798 2.00872 2.25176 2.01233 2.01569 2.04983 2.19969 2.03359 2.08005 2.16872 2.03236 2.08570 2.07005 2.12739 2.12216 2.11760 2.04072 2.07313 2.09851 2.10913 2.10767 2.17929 1.99473 2.08163 2.09116 2.11037 2.12122 2.09640 2.06188 2.09276 2.07543 2.11484 2.10670 2.04788 2.12822 2.10712 2.09311 2.08201 2.10824 2.08138 2.09336 2.07423 2.10511 2.10294 2.16765 2.12440 1.99113 1.99103 1.89853 1.90324 1.90298 1.89400 1.87040 -0.05721 3.07356 -3.10951 0.02125 -3.02130 0.17612 0.03364 -3.05212 -2.95930 0.25624 0.27585 -2.79180 0.07366 -3.06272 3.12155 -0.01483 0.24347 -2.82674 -2.88397 0.32901 -0.15999 2.99280 2.96881 -0.16159 0.23873 -2.97727 -2.88882 0.17836 -0.12430 3.09871 2.95141 -0.10876 -3.11907 0.11650 0.09213 -2.95549 -3.08928 0.04518 0.04121 -3.10751 3.12137 -0.07870 -0.09822 2.98490 0.04161 -3.12937 -3.02221 0.09000 2.98935 -0.13397 -0.07675 3.08311 0.06986 -3.11892 -3.06452 0.02987 -0.00806 -3.12808 3.04136 -0.07866 -0.05197 3.13652 3.07093 -0.02376 0.04661 -3.14043 -3.06422 0.03192 -0.06344 3.12354 3.05643 -0.03978 3.00143 0.87299 -1.16141 -0.14523 -2.27366 1.97512 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00007 0.00010 0.00002 -0.00007 -0.00001 0.00004 -0.00009 -0.00006 -0.00006 0.00000 0.00001 0.00001 0.00009 -0.00005 0.00002 -0.00011 -0.00014 -0.00012 -0.00015 -0.00008 -0.00016 -0.00007 -0.00015 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00147 0.00140 0.00154 0.00155 0.00147 0.00162 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00008 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00006 -0.00011 0.00007 -0.00001 0.00000 0.00003 0.00005 0.00005 0.00007 0.00009 -0.00016 0.00008 -0.00018 0.00080 0.00082 0.00077 0.00080 -0.00019 0.00005 -0.00016 0.00008 -0.00019 -0.00026 -0.00013 -0.00020 0.00015 0.00013 0.00010 0.00008 -0.00013 -0.00016 -0.00007 -0.00010 0.00006 0.00002 0.00012 0.00008 -0.00001 -0.00007 -0.00008 -0.00014 -0.00002 -0.00005 0.00000 -0.00003 -0.00015 0.00011 -0.00011 0.00015 -0.00002 0.00000 -0.00006 -0.00003 0.00002 -0.00004 0.00005 -0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00007 0.00007 0.00003 0.00001 0.00009 0.00007 -0.00005 -0.00003 -0.00007 -0.00006 0.00005 0.00003 0.00005 0.00004 0.00082 0.00069 0.00072 0.00059 0.00047 0.00049 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00007 -0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00007 0.00011 0.00009 0.00008 -0.00018 0.00006 0.00003 -0.00010 -0.00003 -0.00001 0.00005 0.00008 0.00010 -0.00008 0.00002 -0.00016 0.00068 0.00068 0.00065 0.00065 -0.00026 -0.00011 -0.00023 -0.00007 -0.00017 -0.00025 -0.00012 -0.00019 0.00015 0.00013 0.00011 0.00008 -0.00014 -0.00014 -0.00009 -0.00009 0.00006 0.00000 0.00013 0.00007 0.00001 -0.00006 -0.00007 -0.00013 -0.00003 -0.00007 0.00000 -0.00004 -0.00012 0.00006 -0.00007 0.00012 -0.00002 0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00007 0.00006 0.00005 0.00001 0.00008 0.00004 -0.00005 -0.00003 -0.00009 -0.00007 0.00006 0.00004 0.00006 0.00004 0.00229 0.00209 0.00226 0.00214 0.00194 0.00211 2.40037 2.39021 2.65379 2.64494 1.93610 2.69308 2.64830 1.93173 2.79635 2.70936 2.72767 2.71587 2.70754 2.67808 2.80678 2.67848 2.67531 2.65203 2.07094 2.65899 2.06637 2.66754 2.06044 2.65354 2.06932 2.06901 2.67867 2.07078 2.06857 2.88761 2.08669 2.08393 2.08717 2.20338 2.06798 2.00870 2.25175 2.01232 2.01571 2.04981 2.19972 2.03358 2.08005 2.16876 2.03233 2.08572 2.07003 2.12739 2.12218 2.11762 2.04069 2.07315 2.09848 2.10914 2.10768 2.17930 1.99472 2.08165 2.09115 2.11036 2.12123 2.09640 2.06186 2.09278 2.07545 2.11481 2.10670 2.04788 2.12822 2.10710 2.09312 2.08202 2.10825 2.08137 2.09336 2.07422 2.10511 2.10295 2.16761 2.12432 1.99124 1.99112 1.89860 1.90306 1.90304 1.89404 1.87031 -0.05724 3.07355 -3.10946 0.02133 -3.02120 0.17605 0.03367 -3.05227 -2.95862 0.25692 0.27649 -2.79116 0.07340 -3.06283 3.12133 -0.01490 0.24330 -2.82699 -2.88408 0.32881 -0.15984 2.99292 2.96891 -0.16151 0.23859 -2.97741 -2.88891 0.17827 -0.12424 3.09871 2.95154 -0.10869 -3.11906 0.11644 0.09206 -2.95562 -3.08932 0.04512 0.04121 -3.10755 3.12125 -0.07864 -0.09829 2.98502 0.04159 -3.12935 -3.02228 0.08996 2.98938 -0.13397 -0.07672 3.08311 0.06980 -3.11895 -3.06455 0.02989 -0.00805 -3.12808 3.04143 -0.07860 -0.05192 3.13653 3.07101 -0.02372 0.04656 -3.14046 -3.06431 0.03186 -0.06339 3.12357 3.05649 -0.03973 3.00372 0.87508 -1.15915 -0.14309 -2.27173 1.97723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004612 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 10 18 7 10 20 9 18 26 6 7 9 8 12 11 10 14 13 15 21 16 22 15 23 17 24 25 17 27 28 19 29 30 31 1.2702 1.2648 1.4043 1.3997 1.0245 1.4251 1.4014 1.0222 1.4797 1.4337 1.4434 1.4372 1.4328 1.4172 1.4853 1.4174 1.4157 1.4034 1.0959 1.4071 1.0935 1.4116 1.0903 1.4042 1.095 1.0949 1.4175 1.0958 1.0946 1.528 1.1042 1.1028 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 9 9 18 6 6 7 5 5 8 3 3 5 6 6 10 4 4 5 1 1 3 7 7 15 6 6 16 9 9 15 8 8 17 11 11 13 12 12 17 14 14 16 2 2 4 18 18 18 29 29 30 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 10 20 20 18 26 26 7 9 9 8 12 12 5 11 11 10 14 14 5 13 13 3 8 8 15 21 21 16 22 22 15 23 23 17 24 24 13 25 25 17 27 27 16 28 28 4 19 19 29 30 31 30 31 31 126.2432 118.4866 115.0914 129.0164 115.2979 115.4906 117.4464 126.0331 116.5159 119.178 124.2588 116.4455 119.5016 118.6051 121.8903 121.5909 121.3294 116.9246 118.7819 120.2357 120.8442 120.7608 124.8643 114.2897 119.2684 119.8148 120.9155 121.5367 120.1149 118.1368 119.9065 118.9136 121.1715 120.7048 117.3351 121.9378 120.729 119.9263 119.2902 120.7935 119.2542 119.9408 118.8444 120.614 120.4899 124.197 121.719 114.0833 114.0773 108.7776 109.0475 109.0325 108.5185 107.1662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 20 20 7 7 20 20 18 18 26 26 9 9 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 6 6 14 14 6 6 10 10 4 4 5 5 7 7 21 21 6 6 22 22 9 9 23 23 8 8 24 24 12 12 27 27 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 7 7 7 7 10 10 10 10 9 9 9 9 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 5 11 5 11 1 8 1 8 5 13 5 13 2 19 2 19 8 12 8 12 3 11 3 11 4 13 4 13 10 14 10 14 16 22 16 22 15 21 15 21 1 3 1 3 17 24 17 24 15 23 15 23 13 25 13 25 17 27 17 27 11 25 11 25 16 28 16 28 14 28 14 28 29 30 31 29 30 -3.2778 176.1019 -178.162 1.2177 -173.1078 10.0912 1.9276 -174.8733 -169.5555 14.6812 15.8048 -159.9585 4.2206 -175.4809 178.8518 -0.8497 13.9497 -161.9605 -165.2391 18.8507 -9.1668 171.4747 170.1001 -9.2585 13.6783 -170.5851 -165.5171 10.2195 -7.1217 177.5433 169.1035 -6.2315 -178.7094 6.6749 5.2786 -169.3371 -177.0029 2.5888 2.3612 -178.047 178.8413 -4.5091 -5.6275 171.0221 2.3841 -179.2997 -173.1596 5.1566 171.2774 -7.6758 -4.3974 176.6494 4.003 -178.7012 -175.5841 1.7117 -0.4616 -179.2255 174.257 -4.5069 -2.9777 179.7095 175.9514 -1.3615 2.6704 -179.9334 -175.567 1.8292 -3.6351 178.9654 175.1204 -2.2791 171.9693 50.0189 -66.5438 -8.3209 -130.2713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.404758 0.000000 2.260180 6.617960 0.000000 6.341947 2.311860 4.863293 0.000000 4.107038 4.321243 2.448353 2.460736 0.000000 3.661332 5.142217 2.825239 3.000064 1.461455 0.000000 3.562330 5.269708 1.408666 3.714244 1.423152 2.473257 0.000000 2.411233 6.517531 2.450322 4.338796 2.481079 1.414780 2.848878 0.000000 5.501731 2.925201 3.712260 1.425682 1.430770 2.574404 2.422544 3.813521 0.000000 1.217087 7.205830 1.425409 5.163713 2.899505 2.517527 2.496072 1.472735 4.307382 0.000000 4.677398 5.211888 2.422862 4.225588 2.478951 3.778722 1.412171 4.258661 2.813609 3.758258 0.000000 4.821381 4.987833 4.216237 2.943134 2.531587 1.414179 3.767399 2.416653 3.102818 3.778198 4.951627 0.000000 6.270929 2.807683 4.191141 2.450036 2.460980 3.825418 2.788013 4.939692 1.400700 5.129888 2.421793 4.444952 0.000000 2.875191 7.500991 3.724092 5.270362 3.782142 2.457962 4.254609 1.408919 5.008887 2.463945 5.661701 2.795109 6.232158 0.000000 5.924529 4.141059 3.687524 3.724763 2.838517 4.284795 2.412846 5.109284 2.426962 4.904908 1.388438 5.200187 1.398137 6.495080 0.000000 5.056818 6.209071 5.045124 4.188922 3.797888 2.440868 4.897668 2.783670 4.476694 4.248357 6.179374 1.390463 5.831226 2.409062 6.547475 0.000000 4.260989 7.371088 4.861232 5.209661 4.298151 2.838020 5.107026 2.425589 5.278902 3.746044 6.491351 2.430299 6.609461 1.388624 7.115361 1.404351 0.000000 7.759672 1.211028 6.199632 1.422213 3.801243 4.372524 4.960578 5.737246 2.542857 6.576267 5.215666 4.087527 2.997073 6.603842 4.394159 5.229035 6.389720 0.000000 8.554206 2.401718 7.270001 2.442171 4.875951 5.101794 6.154810 6.396623 3.817668 7.418919 6.580116 4.506599 4.461584 7.016202 5.849519 5.351471 6.561869 1.502302 0.000000 2.464569 7.357087 1.024772 5.747597 3.370104 3.848383 2.105687 3.376085 4.514452 2.104382 2.600144 5.233032 4.756360 4.542276 3.978493 6.032425 5.759422 7.037402 8.169803 0.000000 4.779251 6.212140 2.654025 5.307965 3.460311 4.637178 2.176250 4.876104 3.899350 4.079086 1.086316 5.880850 3.406562 6.246043 2.152988 7.037276 7.207949 6.278869 7.653085 2.391692 0.000000 5.776769 4.160067 4.860862 2.416468 2.781835 2.175643 4.129412 3.408499 2.850302 4.666040 5.098730 1.089055 4.107565 3.880193 5.062714 2.139212 3.405603 3.304219 3.721625 5.859790 6.102577 0.000000 7.351450 2.093313 5.285116 2.692130 3.454634 4.724502 3.883410 5.926674 2.171050 6.203304 3.406830 5.132879 1.095680 7.166219 2.158464 6.510092 7.417894 2.675960 4.144684 5.829473 4.300730 4.606877 0.000000 2.552037 8.529089 4.047729 6.284603 4.639950 3.438231 4.866520 2.160917 5.940253 2.641532 6.243458 3.890023 7.097831 1.095344 7.217968 3.412092 2.166860 7.641909 8.056617 4.687857 6.682692 4.974364 8.075949 0.000000 6.824396 4.553374 4.572237 4.599030 3.929488 5.371521 3.407794 6.172137 3.411432 5.871316 2.153064 6.255656 2.154812 7.563720 1.092352 7.612258 8.198034 5.039934 6.517485 4.687197 2.484244 6.049740 2.470741 8.259059 0.000000 6.018635 3.200612 4.878514 1.027203 2.598597 2.653737 3.952216 3.893390 2.087051 4.896861 4.736862 2.404322 3.327663 4.633114 4.479879 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2.176130 8.299225 2.186797 1.094639 7.373152 7.365889 6.668491 8.293348 4.328636 8.571048 2.541127 9.388123 5.465385 2.520109 0.000000 8.181711 3.363083 7.067564 2.570046 4.745600 4.639594 6.121062 5.874893 3.984594 7.049134 6.785904 3.851206 4.943184 6.325521 6.282625 4.522847 5.744386 2.220578 1.104246 8.025771 7.869412 3.153925 4.843367 7.368660 7.090937 2.170704 4.411446 6.447688 0.000000 9.465519 2.701186 8.072122 3.237311 5.628628 5.788838 6.943902 7.154652 4.564668 8.259423 7.349600 5.007643 5.155005 7.720603 6.563799 5.796687 7.134644 2.153090 1.102772 8.986054 8.436516 4.054595 4.726222 8.800105 7.188599 3.366632 5.578813 7.857454 1.797131 0.000000 9.260567 2.805979 7.867471 3.135431 5.540283 5.841996 6.753731 7.120670 4.438548 8.094107 7.099289 5.346054 4.950251 7.773049 6.315832 6.199789 7.367820 2.157843 1.104480 8.731114 8.150894 4.628815 4.513911 8.789852 6.912547 3.196636 6.181198 8.131255 1.792752 1.776216 0.000000 0.5642281 0.3034640 0.2021170 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= 208 208 209 209 210 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 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= 8658 LenP2D= 28709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.54D-04 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= 208 208 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.348084703434 -837.191302660480 0.156782042954 -837.590486865302 -0.399184204822 -837.660432596525 -0.069945731223 -837.713709338219 -0.053276741694 -837.718305363115 -0.004596024896 -837.719216369498 -0.000911006383 -837.719282680239 -0.000066310741 -837.719305190874 -0.000022510635 -837.719266339067 0.000038851806 -837.719266230799 0.000000108268 -837.719266687538 -0.000000456738 -837.719266856165 -0.000000168628 -837.719266884359 -0.000000028194 -837.719266887267 -0.000000002908 -837.719266887357 -0.000000000090 -837.719266887402 -0.000000000045 -837.719266887404 -0.000000000002 -837.719266887 18 8.344511755483e+02 -4.629937555707e+03 1.618850563717e+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. -4.86144006e-01 -9.90503247e-01 2.27501754e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 6 6 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 0.073762019 -0.002448338 0.021342310 -0.050499007 0.049598796 -0.024988220 -0.013449127 -0.017065445 -0.008130625 -0.002248262 -0.002127693 -0.002487519 -0.001388445 0.004530818 -0.001671997 -0.006650720 0.004742333 0.003678770 0.011763509 0.008636147 0.003509187 0.006573809 0.001798515 0.002119401 -0.004316505 -0.011567047 0.000419381 -0.056929127 0.021791387 -0.012815130 0.005447872 -0.000067345 0.001255051 -0.009553880 -0.002465000 -0.002489345 -0.017858996 0.004949370 -0.000157675 0.010697504 0.004068443 0.004165366 -0.004560952 0.008679795 -0.002793281 -0.002172084 -0.010420964 -0.005265824 0.004286509 -0.009533581 -0.000008680 0.056263959 -0.039132933 0.021974907 -0.013689507 -0.013901264 0.002690765 0.001781250 -0.003243236 0.000528899 0.004591663 0.004684769 0.001265462 -0.002862996 0.000196222 -0.000567715 0.005248291 -0.001997106 0.001310131 -0.000295974 0.002145300 -0.000334987 -0.001097177 0.001486985 0.000189449 -0.004166956 0.001875834 -0.001190543 -0.001584942 -0.002179385 -0.002020232 0.002806299 -0.003611083 -0.000536740 0.004850894 -0.002251161 -0.002477727 0.001950639 0.002843270 -0.000569010 0.003300441 -0.000016403 0.004056172 0.073762019 0.015825572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.733116865525 -837.733130218885 -0.000013353360 -837.733130037911 0.000000180974 -837.733130247102 -0.000000209191 -837.733130250595 -0.000000003494 -837.733130251237 -0.000000000641 -837.733130251295 -0.000000000059 -837.733130251314 -0.000000000018 -837.733130251 8 8.336580526176e+02 -4.603368225084e+03 1.605908045141e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748600 -18.740032 -14.055338 -14.055056 -10.020798 -10.012325 -9.974934 -9.973462 -9.951547 -9.942091 -9.935171 -9.930553 -9.928581 -9.924805 -9.922865 -9.922484 -9.920198 -9.915996 -9.908110 -0.963045 -0.957655 -0.885225 -0.875394 -0.803857 -0.783026 -0.730903 -0.708329 -0.706157 -0.681730 -0.668194 -0.611464 -0.597616 -0.593924 -0.558128 -0.549056 -0.521916 -0.507403 -0.493100 -0.464507 -0.448274 -0.437688 -0.430282 -0.420117 -0.418302 -0.409244 -0.403610 -0.401273 -0.394782 -0.374970 -0.363206 -0.362995 -0.357348 -0.348124 -0.347221 -0.340531 -0.332804 -0.324410 -0.315589 -0.292552 -0.275957 -0.259577 -0.244794 -0.215724 -0.214650 -0.207301 -0.201555 -0.090963 -0.081792 -0.056260 -0.031003 -0.015041 0.008121 0.048537 0.053359 0.072776 0.084566 0.091305 0.094901 0.112449 0.115801 0.126501 0.131484 0.133489 0.140032 0.144664 0.157445 0.161692 0.168988 0.174537 0.184053 0.186002 0.198472 0.201016 0.202416 0.206213 0.230860 0.235924 0.241189 0.243860 0.249499 0.256078 0.263694 0.266777 0.273780 0.283150 0.290075 0.295438 0.299125 0.301638 0.312858 0.318993 0.320497 0.342740 0.346647 0.350169 0.357629 0.359090 0.363139 0.367346 0.371952 0.375378 0.383326 0.392526 0.393956 0.398436 0.411054 0.413389 0.420639 0.428772 0.441608 0.446031 0.459264 0.466432 0.483235 0.502214 0.511108 0.515937 0.519599 0.526625 0.531426 0.553770 0.569510 0.586143 0.599562 0.611790 0.621650 0.629920 0.634346 0.657660 0.660067 0.664588 0.684792 0.692326 0.717066 0.763583 0.767312 0.780461 0.798615 0.809076 0.817064 0.830175 0.850934 0.861096 0.888963 0.909015 0.912492 0.925946 0.942169 0.952107 0.966273 0.980352 0.988002 1.003179 1.019918 1.049546 1.057497 1.080419 1.101935 1.117651 1.131479 1.139630 1.159849 1.175341 1.182936 1.205250 1.223934 1.241332 1.299787 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0.000010277 -0.000005795 0.000003024 0.000017409 -0.000011118 0.000000328 0.000007250 240.17269999999985 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000274967 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21006.inp" -scrdir="/scratch/" chk=000274967-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 000274967 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 12 12 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 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 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 0 0 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 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| 0.000103 0.000029 0.014108 0.002672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.230100e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.0689745018 214 504 214 66 66 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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.610378 0.000000 2.321856 6.729191 0.000000 6.479291 2.357144 4.889213 0.000000 4.207269 4.419879 2.451688 2.468859 0.000000 3.731329 5.250513 2.816091 3.014596 1.479741 0.000000 3.636039 5.387013 1.404343 3.738992 1.433724 2.490164 0.000000 2.444669 6.651925 2.423928 4.396585 2.515686 1.437171 2.857806 0.000000 5.623579 3.011105 3.734122 1.425117 1.443423 2.604993 2.446804 3.866210 0.000000 1.270200 7.349355 1.399654 5.237972 2.941065 2.551076 2.501077 1.485291 4.365789 0.000000 4.738728 5.334711 2.426161 4.249298 2.492141 3.808240 1.417175 4.272913 2.835351 3.754314 0.000000 4.878674 5.109500 4.226765 2.954854 2.574763 1.432762 3.817319 2.439737 3.158987 3.817762 5.026339 0.000000 6.389185 2.907397 4.220398 2.463156 2.486591 3.875448 2.818950 4.997766 1.415718 5.182015 2.446776 4.536354 0.000000 2.864007 7.648598 3.703380 5.344651 3.826870 2.488534 4.272366 1.417392 5.075231 2.474201 5.685382 2.816416 6.305399 0.000000 6.013555 4.257689 3.706458 3.747138 2.861179 4.332115 2.433647 5.149766 2.447381 4.929001 1.403402 5.297070 1.411606 6.548615 0.000000 5.090619 6.353182 5.056678 4.240075 3.857076 2.478232 4.953466 2.812462 4.554129 4.288437 6.258641 1.407085 5.938906 2.429313 6.654279 0.000000 4.266050 7.529643 4.863051 5.288447 4.360758 2.882182 5.152278 2.452210 5.362930 3.776964 6.551238 2.455882 6.711434 1.404199 7.205578 1.417492 0.000000 7.878965 1.264837 6.221864 1.401379 3.809099 4.377691 4.990595 5.777252 2.551348 6.634461 5.259728 4.092792 3.037575 6.657165 4.446837 5.265729 6.448643 0.000000 8.671895 2.442729 7.295327 2.458929 4.890310 5.093060 6.191885 6.427416 3.845827 7.479936 6.636305 4.467798 4.523860 7.053890 5.921023 5.339796 6.588134 1.528025 0.000000 2.489388 7.470011 1.024531 5.774800 3.371807 3.839792 2.096262 3.342814 4.534672 2.055457 2.594461 5.245424 4.781248 4.509054 3.989947 6.041502 5.752190 7.064480 8.202324 0.000000 4.804810 6.349324 2.649918 5.341179 3.477804 4.665336 2.180305 4.875823 3.930440 4.048545 1.095891 5.957513 3.443135 6.251601 2.179646 7.113418 7.255629 6.335909 7.720038 2.372436 0.000000 5.847372 4.280051 4.887728 2.398770 2.830778 2.195600 4.198564 3.437258 2.912330 4.713952 5.203129 1.093485 4.221237 3.904044 5.190528 2.150991 3.429741 3.294595 3.649241 5.892115 6.215172 0.000000 7.462875 2.171492 5.309353 2.678812 3.465030 4.757150 3.908842 5.972147 2.164658 6.247352 3.438536 5.205340 1.090340 7.227297 2.185128 6.602187 7.506231 2.707227 4.200881 5.854488 4.350402 4.701993 0.000000 2.481085 8.671222 3.998473 6.361180 4.667658 3.457892 4.854706 2.152564 5.993577 2.618506 6.229684 3.910005 7.148488 1.095037 7.238017 3.438093 2.190368 7.697464 8.108586 4.617891 6.641610 4.996265 8.117763 0.000000 6.903494 4.673835 4.591084 4.625619 3.955472 5.424395 3.428839 6.212788 3.435186 5.888592 2.168270 6.365223 2.168783 7.618105 1.094871 7.731705 8.295008 5.106672 6.605156 4.697475 2.512830 6.196552 2.511811 8.275038 0.000000 6.162459 3.223332 4.901878 1.022238 2.596622 2.645894 3.968879 3.948723 2.078699 4.978643 4.750172 2.357690 3.332255 4.706823 4.492341 3.487788 4.525401 2.059577 2.509740 5.855818 5.817572 1.967267 3.664630 5.736290 5.446651 0.000000 6.160014 6.566242 6.118780 4.666778 4.737123 3.462197 5.924944 3.907083 5.219836 5.380022 7.173706 2.165109 6.594046 3.423642 7.439294 1.095810 2.181880 5.464774 5.288551 7.108842 8.072243 2.459428 7.133337 4.351597 8.493386 3.901469 0.000000 4.921957 8.487250 5.832279 6.278921 5.455080 3.976672 6.216975 3.446760 6.436762 4.647634 7.622135 3.447352 7.796166 2.176130 8.299225 2.186797 1.094639 7.373152 7.365888 6.668491 8.293348 4.328636 8.571048 2.541128 9.388122 5.465385 2.520109 0.000000 8.181711 3.363083 7.067564 2.570046 4.745600 4.639593 6.121061 5.874893 3.984593 7.049134 6.785904 3.851205 4.943183 6.325521 6.282624 4.522847 5.744386 2.220577 1.104245 8.025770 7.869412 3.153924 4.843367 7.368660 7.090937 2.170704 4.411446 6.447687 0.000000 9.465520 2.701186 8.072122 3.237311 5.628629 5.788838 6.943902 7.154653 4.564669 8.259424 7.349601 5.007644 5.155005 7.720603 6.563800 5.796687 7.134644 2.153090 1.102772 8.986053 8.436516 4.054595 4.726222 8.800106 7.188599 3.366632 5.578814 7.857454 1.797131 0.000000 9.260567 2.805978 7.867471 3.135430 5.540283 5.841996 6.753731 7.120670 4.438548 8.094107 7.099290 5.346054 4.950250 7.773048 6.315832 6.199788 7.367820 2.157843 1.104480 8.731114 8.150893 4.628815 4.513911 8.789853 6.912547 3.196635 6.181198 8.131254 1.792752 1.776216 0.000000 C15H12N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,16,17,15,12,14,13,11,18,6,8,9,7,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s4s5;s1s3s8;s7;s6;s9;s8;s11s13;s12;s14s16;s2s4;s18;s3;s11;s12;s13;s14;s15;s4;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5642280 0.3034640 0.2021170 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= 8658 LenP2D= 28709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.54D-04 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.361447983592 -837.084480566998 0.276967416594 -837.607369534365 -0.522888967367 -837.684146362360 -0.076776827995 -837.724098346022 -0.039951983662 -837.731663060423 -0.007564714401 -837.733052152566 -0.001389092143 -837.733139945676 -0.000087793110 -837.733167691314 -0.000027745637 -837.733142858190 0.000024833123 -837.733142240532 0.000000617659 -837.733143291245 -0.000001050714 -837.733143361291 -0.000000070046 -837.733143441853 -0.000000080562 -837.733143445230 -0.000000003377 -837.733143445317 -0.000000000086 -837.733143445380 -0.000000000063 -837.733143445361 0.000000000019 -837.733143445 18 8.336580667352e+02 -4.603368464141e+03 1.605908279459e+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=269604871. 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= 1.02D-14 1.04D-09 XBig12= 7.97D+02 1.86D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 2.00D+02 1.90D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 9.16D-01 8.20D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 5.38D-04 1.59D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 8.14D-08 2.69D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.04D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.81D-15 3.80D-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 195.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.435 -13.808 238.788 10.849 0.167 82.272 568.521 -38.037 486.639 49.803 1.354 135.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2333.100S Fri Mar 9 15:40:28 2018 -18.74860 -18.74003 -14.05533 -14.05505 -10.02080 -10.01232 -9.97493 -9.97346 -9.95155 -9.94210 -9.93517 -9.93055 -9.92858 -9.92479 -9.92285 -9.92248 -9.92020 -9.91600 -9.90810 -0.96305 -0.95765 -0.88522 -0.87539 -0.80386 -0.78302 -0.73090 -0.70833 -0.70616 -0.68173 -0.66819 -0.61146 -0.59761 -0.59392 -0.55812 -0.54905 -0.52191 -0.50740 -0.49310 -0.46451 -0.44827 -0.43769 -0.43028 -0.42011 -0.41830 -0.40924 -0.40361 -0.40127 -0.39478 -0.37497 -0.36320 -0.36299 -0.35735 -0.34812 -0.34722 -0.34052 -0.33280 -0.32441 -0.31559 -0.29255 -0.27596 -0.25957 -0.24479 -0.21573 -0.21465 -0.20730 -0.20155 -0.09096 -0.08179 -0.05626 -0.03100 -0.01504 0.00812 0.04854 0.05336 0.07278 0.08457 0.09130 0.09490 0.11246 0.11581 0.12650 0.13149 0.13350 0.14003 0.14467 0.15745 0.16169 0.16902 0.17456 0.18406 0.18600 0.19850 0.20098 0.20242 0.20621 0.23087 0.23593 0.24119 0.24389 0.24951 0.25610 0.26368 0.26683 0.27382 0.28318 0.29007 0.29546 0.29917 0.30163 0.31286 0.31900 0.32051 0.34274 0.34667 0.35019 0.35764 0.35908 0.36314 0.36736 0.37193 0.37541 0.38333 0.39254 0.39395 0.39845 0.41106 0.41341 0.42066 0.42877 0.44161 0.44603 0.45927 0.46643 0.48323 0.50222 0.51110 0.51595 0.51961 0.52661 0.53145 0.55378 0.56951 0.58615 0.59954 0.61180 0.62166 0.62994 0.63434 0.65764 0.66007 0.66460 0.68477 0.69233 0.71708 0.76358 0.76735 0.78046 0.79864 0.80909 0.81705 0.83017 0.85093 0.86108 0.88895 0.90902 0.91249 0.92596 0.94217 0.95211 0.96631 0.98034 0.98799 1.00319 1.01992 1.04953 1.05749 1.08042 1.10187 1.11764 1.13149 1.13963 1.15986 1.17531 1.18291 1.20526 1.22395 1.24131 1.29980 1.33288 1.38197 1.43587 1.46009 1.48368 1.66921 1.71157 22.24506 22.39702 22.43914 22.50657 22.55116 22.55816 22.59142 22.59643 22.61000 22.65266 22.66303 22.68271 22.73050 22.76708 22.77508 31.48202 31.49296 41.53350 41.56837 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 C C 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 -0.258385 -0.246851 -0.441324 -0.479234 0.064355 0.301917 0.331241 0.094543 0.334721 -0.028637 -0.439335 -0.415705 -0.399444 -0.352989 -0.218343 -0.235331 -0.245486 0.215229 -0.784482 0.334267 0.234690 0.269724 0.309082 0.281421 0.233638 0.330478 0.233569 0.239559 0.216322 0.261250 0.259541 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 C C C C C C C C C C C C C C C -0.258385 -0.246851 -0.107057 -0.148756 0.064355 0.301917 0.331241 0.094543 0.334721 -0.028637 -0.204645 -0.145981 -0.090362 -0.071569 0.015295 -0.001762 -0.005927 0.215229 -0.047369 0.00000 -4.14633216e-01 -8.80587580e-01 1.83010287e-01 2.65435251e+02 -1.38077345e+01 2.38788083e+02 1.08493265e+01 1.67235026e-01 8.22715223e+01 -5.5190 -0.0007 -0.0001 0.0003 1.5092 5.5886 40.1900 57.9580 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