Gaussian 09 GINC-KIMIK2028 CBGUSER 000292007 EM64L-G09RevD.01 10-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 250.18739999999985 0 1 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15844.inp" -scrdir="/scratch/" chk=000292007.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 000292007 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 16 16 14 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 35 20 13 14 5 6 21 22 7 23 24 8 25 26 8 9 10 11 27 12 28 12 13 29 30 15 16 17 31 18 32 19 20 19 33 34 1.3804 0.9953 1.2104 1.2973 1.4275 1.5503 1.5504 1.102 1.1019 1.5023 1.1049 1.105 1.5017 1.105 1.1049 1.4177 1.3856 1.3886 1.4123 1.0915 1.4032 1.087 1.4032 1.4794 1.0892 1.1053 1.4046 1.4123 1.403 1.0927 1.3935 1.0918 1.4002 1.4806 1.3999 1.0904 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 20 13 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 3 3 11 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 2 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 20 20 20 35 14 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 11 27 27 12 28 28 12 13 13 11 29 29 11 30 30 15 16 16 17 31 31 18 32 32 19 20 20 19 33 33 18 34 34 2 17 17 112.046 121.9408 107.3894 110.7108 110.7168 110.7113 110.7164 106.6353 105.2218 111.4212 111.412 111.2573 111.2405 106.39 105.2032 111.3852 111.3953 111.2764 111.2914 106.3918 111.0514 128.1487 120.7999 111.1342 128.2557 120.6101 118.713 121.4332 119.8538 118.7744 121.027 120.1985 120.3011 121.2319 118.4668 120.8014 118.9803 120.2182 120.177 125.128 114.6918 122.8138 116.9364 120.0665 119.2246 121.0317 119.7364 119.8286 119.3996 120.7713 120.8575 117.766 121.3762 120.5181 119.8295 119.6517 119.5023 119.8454 120.652 118.9623 111.6163 129.4211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 35 35 14 14 13 13 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 9 9 13 13 9 9 12 12 3 3 16 16 3 3 15 15 14 14 31 31 14 14 32 32 15 15 20 20 15 15 19 19 16 16 33 33 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 2 17 11 30 15 16 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 27 11 27 12 28 12 28 12 13 12 13 11 29 11 29 10 29 10 29 3 30 3 30 17 31 17 31 18 32 18 32 19 20 19 20 19 33 19 33 18 34 18 34 1 2 1 2 17 34 17 34 0.3072 -179.8638 -178.9664 1.7178 49.0202 -135.9048 -0.0289 -120.7176 120.6344 -121.0002 118.3112 -0.3369 120.9521 0.2634 -118.3846 0.0284 -120.652 120.7324 120.9994 0.3189 -118.2966 -120.9529 118.3667 -0.2489 0.0189 179.9996 120.8152 -59.204 -120.7571 59.2237 -0.0175 -179.9872 120.7345 -59.2353 -120.7897 59.2405 -0.0009 179.9715 -179.9833 -0.0109 -179.9305 0.127 0.0486 -179.8939 179.9118 -0.0409 -0.0554 179.9918 -0.0201 179.8012 179.9233 -0.2553 0.0839 -179.968 -179.9629 -0.0148 -0.0467 -179.9942 -179.873 0.1796 7.0836 -173.5322 -173.0919 6.2923 175.1623 -3.848 0.236 -178.7743 -175.782 3.958 -0.5643 179.1757 0.1722 179.9678 179.1956 -1.0088 0.4862 -179.8086 -179.2502 0.455 -0.2523 179.9673 179.9596 0.1792 176.6425 -3.5512 -3.563 176.2433 -0.0807 179.6979 -179.7864 -0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9207 LenP2D= 29560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.29D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00727 0.00987 0.01016 0.01158 0.01350 0.01568 0.01721 0.01753 0.01887 0.01951 0.01992 0.02014 0.02048 0.02057 0.02060 0.02066 0.02092 0.02117 0.02126 0.02145 0.02150 0.02152 0.03070 0.03118 0.03251 0.04467 0.04707 0.05093 0.05776 0.05793 0.05947 0.07398 0.07509 0.08420 0.08436 0.09673 0.11224 0.14576 0.15420 0.15997 0.15999 0.16000 0.16000 0.16004 0.16043 0.16196 0.21641 0.21957 0.22134 0.22479 0.22670 0.23190 0.23544 0.23604 0.24042 0.24440 0.24723 0.24966 0.25034 0.25294 0.27019 0.27260 0.27892 0.30942 0.31944 0.33020 0.33114 0.33138 0.33145 0.33149 0.33306 0.33467 0.33503 0.34495 0.34539 0.34606 0.34640 0.34760 0.34907 0.35138 0.35394 0.38454 0.40610 0.41171 0.41433 0.42264 0.43841 0.44355 0.44777 0.45294 0.45626 0.46380 0.46815 0.47906 0.48992 0.49710 0.68592 0.90280 RFO step: Lambda=-3.98589945D-08. 1 2 0.00147436 0.00000079 0.00000046 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65646 1.87955 2.37291 2.47965 2.68110 2.96494 2.96488 2.08550 2.08553 2.87461 2.09086 2.09090 2.87121 2.09192 2.09197 2.68749 2.65372 2.66867 2.69280 2.06972 2.66712 2.07115 2.69084 2.77765 2.07383 2.10073 2.68465 2.69126 2.67643 2.07056 2.66383 2.06872 2.68137 2.81035 2.66888 2.06949 2.06542 1.89294 2.11823 1.87161 1.93217 1.93242 1.93140 1.93173 1.86539 1.83448 1.94864 1.94807 1.93954 1.93865 1.85645 1.83384 1.94950 1.94939 1.93956 1.93909 1.85454 1.94066 2.23817 2.10435 1.94418 2.23867 2.10033 2.08576 2.13326 2.06416 2.08085 2.10427 2.09807 2.08715 2.11809 2.07794 2.10793 2.09475 2.08051 2.13768 2.12642 2.01890 2.15602 2.05221 2.07352 2.09856 2.11519 2.06891 2.10608 2.06056 2.11653 2.10397 2.05365 2.12555 2.10305 2.08845 2.09164 2.08070 2.08498 2.11741 2.11626 1.96807 2.19885 0.00006 3.13919 -3.06864 0.09458 0.64542 -2.55452 0.00051 -2.10412 2.10375 -2.10802 2.07053 -0.00478 2.10960 0.00497 -2.07035 -0.00129 -2.10602 2.10281 2.10772 0.00300 -2.07136 -2.11081 2.06765 -0.00671 0.00054 3.14145 2.11116 -1.03112 -2.10891 1.03201 0.00169 -3.13976 2.11296 -1.02849 -2.10920 1.03254 -0.00144 3.14002 3.14078 -0.00095 -3.14065 0.00010 0.00021 3.14096 -3.14076 0.00119 0.00099 -3.14024 0.00047 3.13975 -3.14031 -0.00104 -0.00031 -3.14086 3.14092 0.00037 -0.00042 3.14014 -3.13976 0.00081 0.02523 -3.13675 -3.11867 0.00254 3.10529 -0.00074 0.02272 -3.08331 -3.12148 0.02447 -0.03539 3.11056 0.00105 -3.13390 3.10801 -0.02694 0.02421 -3.12857 -3.12187 0.00853 -0.01266 -3.13943 3.12201 -0.00476 3.14004 -0.00415 0.00518 -3.13901 0.00008 3.12656 -3.13030 -0.00382 0.00002 0.00002 0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00000 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0.00017 0.00030 -0.00010 0.00003 -0.00006 -0.00027 0.00019 -0.00001 0.00000 0.00007 -0.00012 -0.00004 -0.00019 0.00001 0.00002 0.00022 0.00001 -0.00001 -0.00007 -0.00009 0.00021 0.00026 0.00029 0.00034 0.00009 0.00011 -0.00011 -0.00009 0.00000 0.00001 0.00003 0.00005 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00007 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00014 0.00002 0.00000 0.00003 0.00007 -0.00002 0.00000 -0.00007 0.00007 -0.00008 0.00005 0.00005 0.00000 0.00001 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00011 -0.00003 -0.00008 0.00011 -0.00011 0.00001 -0.00003 0.00012 -0.00010 0.00002 -0.00012 0.00010 0.00003 -0.00007 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00014 -0.00009 -0.00006 0.00011 -0.00003 -0.00037 -0.00030 -0.00186 -0.00159 0.00140 0.00146 0.00145 0.00155 0.00161 0.00160 0.00149 0.00156 0.00155 -0.00140 -0.00148 -0.00148 -0.00154 -0.00162 -0.00162 -0.00151 -0.00158 -0.00159 -0.00088 -0.00080 -0.00090 -0.00082 -0.00091 -0.00082 0.00090 0.00082 0.00094 0.00086 0.00094 0.00085 -0.00001 0.00007 -0.00009 -0.00001 -0.00011 -0.00007 -0.00002 0.00002 0.00015 0.00011 0.00005 0.00001 0.00002 -0.00010 -0.00003 -0.00015 -0.00006 0.00010 -0.00002 0.00014 0.00003 -0.00014 0.00014 -0.00002 0.00015 0.00009 0.00004 -0.00002 0.00023 0.00036 -0.00004 0.00009 -0.00012 -0.00030 0.00014 -0.00004 -0.00003 0.00009 -0.00015 -0.00004 -0.00018 -0.00001 0.00001 0.00018 -0.00001 -0.00002 -0.00013 -0.00014 0.00057 0.00043 0.00069 0.00054 0.00011 0.00012 -0.00006 -0.00004 2.65646 1.87956 2.37294 2.47970 2.68119 2.96495 2.96488 2.08551 2.08554 2.87463 2.09088 2.09089 2.87124 2.09192 2.09199 2.68748 2.65375 2.66869 2.69281 2.06973 2.66713 2.07117 2.69084 2.77766 2.07383 2.10076 2.68459 2.69133 2.67646 2.07056 2.66381 2.06872 2.68134 2.81049 2.66889 2.06949 2.06545 1.89301 2.11821 1.87161 1.93209 1.93249 1.93132 1.93178 1.86543 1.83449 1.94865 1.94807 1.93948 1.93869 1.85646 1.83385 1.94951 1.94939 1.93961 1.93902 1.85454 1.94066 2.23818 2.10435 1.94418 2.23870 2.10031 2.08578 2.13327 2.06414 2.08087 2.10430 2.09801 2.08713 2.11808 2.07797 2.10793 2.09472 2.08054 2.13779 2.12639 2.01882 2.15614 2.05210 2.07353 2.09853 2.11531 2.06881 2.10610 2.06045 2.11663 2.10400 2.05358 2.12558 2.10301 2.08849 2.09163 2.08071 2.08496 2.11742 2.11640 1.96798 2.19879 0.00017 3.13917 -3.06901 0.09428 0.64356 -2.55611 0.00191 -2.10266 2.10520 -2.10648 2.07214 -0.00318 2.11109 0.00653 -2.06880 -0.00269 -2.10749 2.10133 2.10618 0.00138 -2.07298 -2.11232 2.06606 -0.00830 -0.00035 3.14065 2.11026 -1.03193 -2.10982 1.03118 0.00259 -3.13894 2.11390 -1.02763 -2.10826 1.03339 -0.00145 3.14009 3.14069 -0.00096 -3.14076 0.00004 0.00019 3.14098 -3.14062 0.00130 0.00104 -3.14022 0.00049 3.13964 -3.14034 -0.00119 -0.00037 -3.14076 3.14090 0.00051 -0.00040 3.14000 -3.13961 0.00079 0.02538 -3.13666 -3.11863 0.00252 3.10552 -0.00037 0.02268 -3.08322 -3.12159 0.02417 -0.03524 3.11052 0.00103 -3.13381 3.10786 -0.02697 0.02403 -3.12858 -3.12187 0.00871 -0.01267 -3.13945 3.12188 -0.00490 3.14061 -0.00372 0.00587 -3.13847 0.00019 3.12669 -3.13036 -0.00387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.006382 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 35 20 13 14 5 6 21 22 7 23 24 8 25 26 8 9 10 11 27 12 28 12 13 29 30 15 16 17 31 18 32 19 20 19 33 34 1.4057 0.9946 1.2557 1.3122 1.4188 1.569 1.5689 1.1036 1.1036 1.5212 1.1064 1.1065 1.5194 1.107 1.107 1.4222 1.4043 1.4122 1.425 1.0952 1.4114 1.096 1.4239 1.4699 1.0974 1.1117 1.4207 1.4242 1.4163 1.0957 1.4096 1.0947 1.4189 1.4872 1.4123 1.0951 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 20 13 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 3 3 11 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 2 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 20 20 20 35 14 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 9 9 7 10 10 11 27 27 12 28 28 12 13 13 11 29 29 11 30 30 15 16 16 17 31 31 18 32 32 19 20 20 19 33 33 18 34 34 2 17 17 108.4574 121.3658 107.2352 110.7049 110.7195 110.6612 110.6802 106.8789 105.1082 111.6487 111.6162 111.1275 111.0762 106.367 105.0715 111.698 111.6919 111.1286 111.1015 106.2574 111.1917 128.2378 120.5705 111.3933 128.2665 120.3402 119.5053 122.2267 118.2679 119.2237 120.566 120.2103 119.5849 121.3576 119.0573 120.7752 120.0203 119.2044 122.4798 121.835 115.6745 123.531 117.5828 118.8039 120.2387 121.1913 118.5395 120.6695 118.0616 121.2684 120.5486 117.6654 121.7848 120.4957 119.6591 119.8421 119.2155 119.4605 121.3185 121.253 112.7621 125.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 35 35 14 14 13 13 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 9 9 5 5 8 8 6 6 7 7 7 7 27 27 8 8 28 28 9 9 13 13 9 9 12 12 3 3 16 16 3 3 15 15 14 14 31 31 14 14 32 32 15 15 20 20 15 15 19 19 16 16 33 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 20 20 13 13 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 2 17 11 30 15 16 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 27 11 27 12 28 12 28 12 13 12 13 11 29 11 29 10 29 10 29 3 30 3 30 17 31 17 31 18 32 18 32 19 20 19 20 19 33 19 33 18 34 18 34 1 2 1 2 17 34 17 0.0035 179.8625 -175.8203 5.4189 36.9799 -146.3633 0.0292 -120.5572 120.536 -120.7807 118.6328 -0.274 120.871 0.2845 -118.6222 -0.0739 -120.666 120.4821 120.7637 0.1716 -118.6802 -120.9405 118.4674 -0.3845 0.0308 179.9919 120.9603 -59.0786 -120.8316 59.1295 0.0966 -179.8948 121.0636 -58.9279 -120.8483 59.1603 -0.0822 179.91 179.9532 -0.0546 -179.9459 0.0058 0.012 179.9637 -179.9525 0.0684 0.0568 -179.9224 0.027 179.8943 -179.9267 -0.0593 -0.0175 -179.9581 179.9617 0.0211 -0.0243 179.9167 -179.8948 0.0463 1.4456 -179.7225 -178.6864 0.1455 177.9201 -0.0422 1.3017 -176.6606 -178.8474 1.402 -2.0275 178.2219 0.0603 -179.5591 178.076 -1.5434 1.3874 -179.2536 -178.8701 0.4889 -0.7256 -179.8762 178.8779 -0.2728 179.9111 -0.2378 0.2966 -179.8522 0.0046 179.139 -179.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233560 0.000000 6.097354 5.287325 0.000000 12.538900 11.227710 6.648062 0.000000 11.259660 10.092693 5.359092 1.550347 0.000000 12.263565 10.801817 6.493337 1.550373 2.498787 0.000000 10.160728 8.901700 4.250548 2.425631 1.502344 2.408334 0.000000 10.800598 9.362659 5.069537 2.424816 2.407708 1.501667 1.417705 0.000000 8.814866 7.654555 2.868661 3.785796 2.597817 3.719416 1.385610 2.437518 0.000000 10.219094 8.680261 4.843251 3.788441 3.720850 2.601075 2.437841 1.388635 2.834283 0.000000 8.068004 6.775165 2.408483 4.778593 3.848358 4.279119 2.407263 2.790128 1.412333 2.440094 0.000000 8.855844 7.367748 3.656132 4.773610 4.275300 3.842768 2.785966 2.402708 2.441979 1.403158 1.403156 0.000000 6.639253 5.474304 1.297270 6.190675 5.114423 5.758255 3.774351 4.268839 2.519890 3.777496 1.479358 2.477131 0.000000 4.788245 4.321054 1.427471 8.067895 6.749668 7.910758 5.676066 6.471711 4.292391 6.140292 3.744172 4.858803 2.383268 0.000000 3.654120 2.919725 2.486681 8.932313 7.677021 8.661517 6.532173 7.197543 5.179500 6.710899 4.448034 5.371897 3.027578 1.404582 0.000000 4.973784 5.118567 2.420513 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9.441932 11.140206 10.850849 11.639149 12.166570 1.772898 0.000000 11.681258 10.538683 5.548515 2.228622 1.106437 3.291435 2.179795 3.186877 2.981800 4.446923 4.304961 4.885724 5.426366 6.901227 8.006474 7.349647 9.304515 8.743992 9.640108 10.462024 2.957205 2.367622 0.000000 11.398675 10.102846 5.555567 2.228224 1.106455 3.290992 2.179164 3.185549 2.981293 4.444830 4.303798 4.883811 5.424636 6.883437 7.807200 7.505070 9.119627 8.862250 9.600198 10.144719 2.366775 2.956983 1.771550 0.000000 12.649207 10.864069 7.184114 2.229639 3.293101 1.106994 3.189113 2.178647 4.442227 2.985751 4.893487 4.294069 6.341339 8.551960 9.123880 9.557635 10.538552 10.910631 11.365173 11.261847 2.367623 2.956970 4.197286 3.805106 0.000000 12.902082 11.268198 7.176346 2.229584 3.291772 1.107022 3.187481 2.178328 4.440350 2.986671 4.892157 4.293952 6.340464 8.563956 9.292614 9.433811 10.696592 10.812509 11.396567 11.546152 2.957880 2.367879 3.803946 4.196081 1.771181 0.000000 8.652715 7.575702 2.587315 4.386542 2.942110 4.623912 2.193625 3.461202 1.095249 3.944579 2.169880 3.443516 2.724098 3.929503 4.996557 4.549570 6.288041 5.938304 6.695244 7.442469 5.018042 5.018717 3.038049 3.037919 5.329681 5.327656 0.000000 10.727724 8.879372 5.857173 4.368252 4.612591 2.921182 3.455227 2.183968 3.945747 1.096004 3.457634 2.179429 4.672582 7.053021 7.397528 8.203553 8.762045 9.443504 9.702925 9.348322 4.997248 5.000063 5.318875 5.316283 3.013352 3.016168 5.040544 0.000000 8.291001 6.514334 4.003522 5.871530 5.425093 4.805119 3.917010 3.433062 3.452309 2.178566 2.181019 1.097423 2.693205 4.935704 5.085535 6.175459 6.388097 7.276228 7.379103 6.934303 6.573882 6.576463 5.967022 5.964594 5.102593 5.103248 4.340388 2.511910 0.000000 6.153499 4.698320 2.120479 7.027218 6.074866 6.385861 4.637388 4.868820 3.489291 4.063841 2.193668 2.654215 1.111660 2.652432 2.775848 3.935796 4.081092 4.935707 5.006021 4.832642 7.730430 7.733654 6.399100 6.395899 6.838062 6.838715 3.819016 4.743870 2.377139 0.000000 4.037791 2.547351 2.782665 8.761212 7.647812 8.289572 6.363348 6.802266 5.095883 6.119459 4.113813 4.770776 2.818069 2.197980 1.095693 3.452992 2.165477 3.923047 3.442625 2.654265 9.291902 9.574966 8.004488 7.664694 8.612382 8.913792 5.052944 6.795527 4.476713 2.404326 0.000000 6.119350 6.194432 2.612519 8.461736 6.999500 8.603954 6.237334 7.281355 4.918586 7.239663 4.837309 6.128504 3.814938 2.166433 3.430793 1.094718 3.914746 2.188021 3.448780 5.400696 9.160319 8.914545 6.734793 7.057578 9.355677 9.112459 4.177096 8.221254 6.416902 4.382001 4.348544 0.000000 4.837996 5.848852 4.601881 10.938759 9.474157 11.015021 8.658787 9.632050 7.293228 9.421220 6.993594 8.173012 5.715586 3.450943 3.923304 2.171217 3.436601 1.095126 2.175588 4.710216 11.603105 11.425503 9.242238 9.461671 11.708539 11.529702 6.593253 10.332424 8.227864 5.923856 5.018085 2.519825 0.000000 2.414147 4.012571 5.362735 12.084155 10.710198 11.919152 9.676086 10.443230 8.272996 9.961265 7.634762 8.592826 6.190552 3.945806 3.446389 3.447089 2.175639 2.189503 1.092971 2.757579 12.685807 12.726627 10.708448 10.660840 12.445083 12.483550 7.773214 10.741595 8.378950 6.018710 4.332570 4.364058 2.525431 0.000000 0.994613 2.375666 6.934622 13.313859 12.137797 12.853576 10.911976 11.365614 9.602139 10.595674 8.656116 9.228608 7.276500 5.697116 4.435806 5.989376 3.260374 5.181643 3.770297 1.962311 13.809219 14.120642 12.415792 12.061517 13.132066 13.455850 9.389709 11.148805 8.721166 6.718843 4.571798 7.071280 5.829613 3.378672 0.000000 0.9611133 0.1132115 0.1042235 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= 217 217 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9181 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.72D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.552161297612 -860.594147490836 -0.041986193224 -860.794944032323 -0.200796541486 -859.926576257735 0.868367774587 -860.788793872733 -0.862217614998 -860.886568753461 -0.097774880727 -860.887192753695 -0.000624000235 -860.887428678105 -0.000235924409 -860.887494351032 -0.000065672927 -860.887498438455 -0.000004087423 -860.887463099061 0.000035339394 -860.887462925337 0.000000173724 -860.887463292227 -0.000000366890 -860.887463358936 -0.000000066708 -860.887463370181 -0.000000011245 -860.887463370578 -0.000000000397 -860.887463370651 -0.000000000073 -860.887463370657 -0.000000000005 -860.887463371 18 8.574277642090e+02 -4.666824732430e+03 1.617983224994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.41162784e-01 -4.49011490e-01 -9.81215938e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 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 1 1 1 0.027072295 -0.014267522 0.006586267 -0.031116390 0.061011173 -0.021949830 0.014644010 -0.007524687 0.003253966 -0.008822822 -0.000749147 0.005267866 0.000073366 -0.003245030 0.009365067 -0.008221259 0.002644986 -0.004168506 -0.006646919 0.001197711 -0.001362384 -0.004328391 -0.002512769 0.008311627 0.005598316 -0.003049465 0.004991371 0.003175573 0.002684794 -0.009207791 0.018323049 -0.000709553 0.000075433 -0.002885092 0.004335529 -0.008654273 -0.018202895 0.004818863 -0.001081402 -0.018988534 0.000747600 0.003324629 -0.004042361 0.004541921 -0.002991470 -0.005115651 -0.004307785 0.002407101 0.001574589 0.010363960 -0.003972117 0.005782539 -0.008805054 0.001380933 0.013113469 -0.005852428 0.001991501 0.018067950 -0.042630516 0.015219052 -0.000880735 0.000556927 0.000748591 -0.001044860 -0.000740798 0.000266134 0.000710269 -0.000911177 0.000897721 0.000810430 -0.000085566 0.001196560 -0.000601297 0.001133874 -0.001141587 -0.000777993 -0.000005009 -0.001568614 0.003216937 -0.000539379 0.000342508 -0.003144007 0.002067385 -0.004727743 0.004494105 0.000914114 -0.003696437 0.005626246 -0.001291462 -0.002021550 -0.000289183 0.001966803 0.000081783 -0.002466164 0.000160734 0.000589569 0.001095699 -0.002978729 0.000682463 -0.000176759 0.001153220 0.000082016 -0.005627527 -0.000093516 -0.000518454 0.061011173 0.010380156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.897129388319 -860.897148833133 -0.000019444813 -860.897147831232 0.000001001901 -860.897149018189 -0.000001186957 -860.897149040087 -0.000000021898 -860.897149046806 -0.000000006719 -860.897149047704 -0.000000000897 -860.897149047779 -0.000000000075 -860.897149047789 -0.000000000010 -860.897149048 9 8.566121504416e+02 -4.644521255088e+03 1.607292470077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809338 -18.763775 -14.003023 -10.037035 -9.950094 -9.947970 -9.931824 -9.918332 -9.917173 -9.916843 -9.916539 -9.916464 -9.915785 -9.913308 -9.912803 -9.909919 -9.905170 -9.904502 -9.901756 -9.901016 -1.014170 -0.932946 -0.861395 -0.796284 -0.783851 -0.742578 -0.706231 -0.694705 -0.682092 -0.658891 -0.632661 -0.608757 -0.589039 -0.560717 -0.538588 -0.530111 -0.525603 -0.501857 -0.479411 -0.454228 -0.444376 -0.425175 -0.424366 -0.419447 -0.406634 -0.405158 -0.399711 -0.397215 -0.389460 -0.377487 -0.367114 -0.361151 -0.351152 -0.342733 -0.336159 -0.332986 -0.317129 -0.312756 -0.311610 -0.309027 -0.307082 -0.293692 -0.283581 -0.274875 -0.248204 -0.238555 -0.233552 -0.223744 -0.211576 -0.196481 -0.094857 -0.087643 -0.041800 -0.033330 -0.002248 0.016219 0.039991 0.080060 0.084014 0.094430 0.095207 0.101836 0.107618 0.115903 0.120552 0.129802 0.132443 0.135468 0.143260 0.144876 0.150033 0.154209 0.162243 0.166777 0.180405 0.190472 0.196924 0.200034 0.213111 0.222768 0.228910 0.236500 0.237268 0.250164 0.251105 0.255901 0.257695 0.263824 0.272062 0.273470 0.283810 0.285038 0.292325 0.295743 0.305600 0.310810 0.314214 0.323561 0.326226 0.330977 0.340342 0.347049 0.350449 0.359064 0.367468 0.370398 0.372929 0.377575 0.384262 0.386048 0.390304 0.395382 0.400806 0.403351 0.415393 0.417787 0.424665 0.428501 0.435873 0.440043 0.446279 0.450870 0.455026 0.456145 0.464776 0.473267 0.482346 0.497248 0.517603 0.521607 0.534370 0.545155 0.557308 0.559549 0.583972 0.595542 0.604277 0.613820 0.620772 0.634291 0.637860 0.657224 0.658836 0.661613 0.682793 0.695149 0.702042 0.732307 0.751954 0.772202 0.779641 0.792039 0.814015 0.833194 0.843232 0.890790 0.908421 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85938 0.95268 0.89309 1.01575 1.17666 1.25260 0.25173 0.40578 0.49961 1.13254 0.85916 0.97525 0.85949 1.27341 1.06856 1.03207 0.44309 0.25085 0.35985 1.15967 0.83037 0.87569 0.76468 0.96864 0.92058 1.05038 0.03714 0.23553 0.24075 1.17432 0.81426 0.72370 0.62964 0.87984 0.90636 0.86023 0.13894 0.20153 0.11880 1.17427 0.81420 0.72276 0.65853 0.84559 0.92221 0.90539 0.11019 0.22392 0.17961 1.17427 0.81420 0.72292 0.65550 0.87301 0.91754 0.88200 0.12947 0.22289 0.15705 1.17442 0.81379 0.75725 0.42315 0.92318 0.78965 0.86679 -0.11497 0.13558 -0.03607 1.17445 0.81383 0.76094 0.42143 0.89810 0.78379 0.88631 -0.05399 0.12700 -0.06313 1.17435 0.81391 0.74908 0.59475 0.92408 0.79511 0.89874 0.13810 0.22395 0.22473 1.17436 0.81405 0.74858 0.55451 0.91596 0.80732 0.89803 0.08532 0.23067 0.16327 1.17436 0.81395 0.75598 0.41950 0.90094 0.81490 0.89322 -0.13043 0.09730 -0.21268 1.17440 0.81403 0.75253 0.56251 0.92481 0.79077 0.89003 0.11273 0.21632 0.15517 1.17447 0.81396 0.77149 0.55288 0.92691 0.75665 0.88227 0.06879 0.20692 0.24448 1.17440 0.81404 0.76741 0.36039 0.85023 0.91364 0.81415 -0.03985 -0.08252 0.15180 1.17436 0.81393 0.75002 0.58678 0.91521 0.92839 0.77279 0.09918 0.20265 0.23280 1.17442 0.81402 0.75730 0.56082 0.93111 0.89907 0.77000 0.07458 0.17498 0.21572 1.17434 0.81395 0.75465 0.44231 0.91480 0.88374 0.81673 -0.15473 -0.09748 0.18246 1.17441 0.81414 0.75575 0.51780 0.91687 0.90966 0.78258 -0.03652 0.12991 0.22557 1.17439 0.81402 0.75370 0.57756 0.95969 0.87926 0.76683 0.17708 0.05559 0.19173 1.17465 0.81383 0.80621 0.24681 0.80380 0.88208 0.75159 0.10411 0.14003 0.17230 0.51625 0.25606 0.51627 0.25651 0.51223 0.25511 0.51215 0.25438 0.51151 0.25522 0.51153 0.25555 0.51094 0.20431 0.51578 0.24220 0.51508 0.25562 0.51371 0.26397 0.50909 0.20742 0.51239 0.23025 0.51519 0.25215 0.51159 0.21257 0.47262 0.14432 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 34 35 O O N C C 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 H H H -0.439651 -0.254271 -0.083448 -0.447623 -0.556655 -0.548852 0.267232 0.251288 -0.536819 -0.392071 0.472979 -0.393296 -0.398805 0.276306 -0.476118 -0.372029 0.269242 -0.190176 -0.349858 0.104598 0.227693 0.227218 0.232661 0.233463 0.233269 0.232925 0.284748 0.242015 0.229296 0.222326 0.283490 0.257358 0.232663 0.275844 0.383058 0.00000 -8.83989887e-01 -4.05920517e-01 -4.28974730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2469 -1.0317 -0.1090 2.4748 -87.6753 -116.5413 -113.4494 -5.1754 -0.0886 -3.9094 18.2133 -10.6526 -7.5607 -5.1754 -0.0886 -3.9094 33.8230 -24.7040 10.8551 12.4383 22.2265 4.8162 -10.4791 5.6723 21.8347 1.9207 -9742.2798 -941.7606 -700.8961 325.1104 5.9587 -0.4609 230.4036 154.1087 231.3496 -1936.5010 -1983.5471 -270.7100 -11.4711 105.1498 0.5806 0 -860.897149 7.866E-9 1.681E-5 13.5411793,-7.91996,-5.6212193,-3.8477611,-0.0658673,-2.9065325 C01 [X(C17H15N1O2)] -0.8839899 -0.4059205 -0.0428975 @ 0.000008228 -0.000027920 0.000008569 -0.000027858 0.000048288 -0.000025726 0.000007155 0.000000989 0.000004821 -0.000007737 -0.000015362 -0.000003541 -0.000005569 0.000015963 0.000014193 -0.000012903 0.000013559 0.000013689 -0.000014186 -0.000001114 -0.000015255 0.000010041 -0.000015455 0.000004972 0.000007708 0.000012376 0.000002286 0.000006917 0.000006193 0.000017370 0.000006297 -0.000001573 -0.000025011 -0.000003495 -0.000008397 -0.000007185 -0.000052904 0.000009803 0.000014879 0.000044301 -0.000002161 0.000015529 -0.000047676 0.000007169 -0.000021435 0.000029313 -0.000025588 -0.000007248 0.000017308 -0.000073322 0.000021339 -0.000021308 0.000009991 0.000014863 -0.000023592 0.000026216 -0.000012698 0.000018260 0.000010538 0.000023454 0.000014056 0.000011058 -0.000002042 -0.000003430 0.000000724 0.000000105 0.000001128 -0.000009707 -0.000013487 -0.000001035 -0.000011707 0.000001235 -0.000005356 -0.000002604 -0.000006159 0.000005698 -0.000012156 -0.000003442 0.000004623 -0.000004373 -0.000002099 0.000003977 0.000003340 -0.000008683 -0.000002885 0.000007526 0.000001713 0.000017172 0.000009078 -0.000003328 0.000004804 0.000002394 0.000005994 -0.000004724 0.000003637 0.000004176 0.000005131 -0.000001907 -0.000008139 0.000011169 -0.000001511 0.000001597 0.000011370 0.000016017 -0.000005306 250.18739999999985 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292007 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16443.inp" -scrdir="/scratch/" chk=000292007-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 000292007 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 16 16 14 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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 0.000026 0.023086 0.009322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.957708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.7194816689 230 540 230 70 70 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 35 35 35 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 0 0 250.18739999999985 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320443 0.000000 6.170562 5.255709 0.000000 12.695296 11.210571 6.745270 0.000000 11.465720 10.144069 5.439865 1.568979 0.000000 12.304951 10.652780 6.584639 1.568950 2.526272 0.000000 10.274775 8.853628 4.320178 2.453533 1.521178 2.430519 0.000000 10.809058 9.185337 5.140851 2.451493 2.429110 1.519378 1.422157 0.000000 8.930424 7.624526 2.918248 3.832561 2.632544 3.758137 1.404291 2.454798 0.000000 10.107230 8.365199 4.901187 3.838618 3.763727 2.638281 2.458828 1.412201 2.849744 0.000000 8.045357 6.591212 2.440034 4.844759 3.900885 4.337011 2.444103 2.829444 1.424969 2.464993 0.000000 8.724473 7.037309 3.707279 4.834651 4.328481 3.890275 2.819648 2.435671 2.462045 1.411378 1.423932 0.000000 6.626902 5.325152 1.312174 6.244905 5.153950 5.806472 3.800014 4.298964 2.524069 3.796969 1.469868 2.494225 0.000000 4.869272 4.312390 1.418777 8.158702 6.831002 7.984431 5.736360 6.522723 4.334319 6.166507 3.750568 4.874000 2.381752 0.000000 3.706034 2.892421 2.501592 9.025578 7.792530 8.689748 6.590766 7.196235 5.233023 6.634117 4.402260 5.271771 2.978229 1.420654 0.000000 5.047104 5.125340 2.431521 8.894066 7.471801 8.892166 6.554645 7.488009 5.169316 7.273703 4.831808 6.042386 3.581597 1.424153 2.448695 0.000000 2.409460 2.446006 3.781635 10.412414 9.141859 10.103420 7.979687 8.609321 6.606777 8.028433 5.806185 6.651592 4.364384 2.459829 1.416306 2.820331 0.000000 4.192056 4.885999 3.733754 10.295082 8.867964 10.272334 7.946054 8.848676 6.553111 8.556704 6.132432 7.269523 4.790720 2.462383 2.828201 1.409639 2.442170 0.000000 2.779920 3.711220 4.269829 10.995022 9.629198 10.829416 8.584271 9.356416 7.181146 8.899566 6.553099 7.542606 5.116770 2.852952 2.462139 2.449958 1.418922 1.412308 0.000000 1.405736 1.255690 4.985935 11.373603 10.189933 10.940557 8.961521 9.448151 7.643653 8.731005 6.714503 7.358327 5.327143 3.799941 2.484663 4.306724 1.487176 3.820309 2.539297 0.000000 13.221045 11.682296 7.407181 1.103601 2.214500 2.213916 3.212982 3.210473 4.536771 4.541715 5.566257 5.555781 6.942732 8.798748 9.605312 9.562781 10.985417 10.945698 11.605346 11.893911 0.000000 13.466335 12.062120 7.402553 1.103616 2.214698 2.214170 3.213770 3.211913 4.537631 4.543954 5.567673 5.557842 6.944682 8.813380 9.768775 9.441933 11.140205 10.850849 11.639149 12.166570 1.772897 0.000000 11.681258 10.538683 5.548516 2.228622 1.106437 3.291435 2.179794 3.186876 2.981800 4.446924 4.304961 4.885725 5.426367 6.901227 8.006475 7.349648 9.304515 8.743992 9.640108 10.462025 2.957205 2.367622 0.000000 11.398675 10.102846 5.555568 2.228223 1.106455 3.290992 2.179164 3.185548 2.981293 4.444830 4.303798 4.883812 5.424637 6.883437 7.807200 7.505070 9.119627 8.862250 9.600198 10.144720 2.366774 2.956983 1.771550 0.000000 12.649207 10.864070 7.184115 2.229640 3.293101 1.106994 3.189113 2.178647 4.442228 2.985752 4.893488 4.294070 6.341340 8.551961 9.123881 9.557636 10.538553 10.910631 11.365173 11.261848 2.367623 2.956970 4.197286 3.805106 0.000000 12.902082 11.268198 7.176346 2.229584 3.291772 1.107022 3.187480 2.178328 4.440350 2.986672 4.892158 4.293953 6.340464 8.563957 9.292615 9.433812 10.696592 10.812508 11.396567 11.546152 2.957879 2.367879 3.803946 4.196080 1.771181 0.000000 8.652715 7.575702 2.587315 4.386543 2.942111 4.623912 2.193626 3.461202 1.095248 3.944580 2.169880 3.443516 2.724098 3.929503 4.996557 4.549570 6.288040 5.938303 6.695243 7.442469 5.018042 5.018718 3.038049 3.037920 5.329682 5.327656 0.000000 10.727723 8.879372 5.857173 4.368252 4.612591 2.921182 3.455227 2.183968 3.945747 1.096003 3.457634 2.179429 4.672582 7.053022 7.397528 8.203553 8.762045 9.443503 9.702924 9.348322 4.997248 5.000063 5.318875 5.316282 3.013351 3.016168 5.040544 0.000000 8.291001 6.514334 4.003522 5.871530 5.425092 4.805118 3.917009 3.433062 3.452309 2.178566 2.181019 1.097422 2.693205 4.935705 5.085536 6.175460 6.388097 7.276228 7.379103 6.934304 6.573881 6.576463 5.967022 5.964593 5.102593 5.103248 4.340387 2.511909 0.000000 6.153499 4.698320 2.120479 7.027218 6.074866 6.385861 4.637388 4.868821 3.489291 4.063841 2.193668 2.654215 1.111659 2.652432 2.775848 3.935796 4.081091 4.935707 5.006020 4.832642 7.730430 7.733654 6.399100 6.395899 6.838063 6.838715 3.819016 4.743870 2.377140 0.000000 4.037790 2.547351 2.782665 8.761212 7.647812 8.289573 6.363348 6.802267 5.095883 6.119459 4.113813 4.770776 2.818069 2.197980 1.095693 3.452992 2.165477 3.923047 3.442624 2.654265 9.291902 9.574966 8.004488 7.664695 8.612383 8.913793 5.052944 6.795527 4.476713 2.404326 0.000000 6.119350 6.194432 2.612520 8.461736 6.999500 8.603954 6.237335 7.281355 4.918586 7.239663 4.837309 6.128504 3.814938 2.166433 3.430793 1.094718 3.914746 2.188021 3.448780 5.400696 9.160319 8.914545 6.734793 7.057578 9.355678 9.112459 4.177096 8.221254 6.416902 4.382001 4.348544 0.000000 4.837997 5.848852 4.601881 10.938759 9.474157 11.015021 8.658787 9.632050 7.293227 9.421220 6.993593 8.173012 5.715586 3.450943 3.923304 2.171217 3.436601 1.095127 2.175589 4.710217 11.603105 11.425503 9.242238 9.461671 11.708540 11.529703 6.593252 10.332424 8.227864 5.923856 5.018085 2.519825 0.000000 2.414147 4.012571 5.362734 12.084155 10.710198 11.919152 9.676086 10.443230 8.272995 9.961265 7.634762 8.592826 6.190552 3.945806 3.446388 3.447089 2.175639 2.189503 1.092972 2.757580 12.685807 12.726627 10.708448 10.660841 12.445083 12.483550 7.773213 10.741595 8.378950 6.018710 4.332569 4.364058 2.525431 0.000000 0.994613 2.375666 6.934622 13.313860 12.137797 12.853576 10.911976 11.365615 9.602139 10.595674 8.656116 9.228608 7.276500 5.697116 4.435806 5.989377 3.260375 5.181643 3.770297 1.962311 13.809220 14.120643 12.415792 12.061518 13.132067 13.455851 9.389708 11.148805 8.721167 6.718844 4.571798 7.071281 5.829614 3.378672 0.000000 C17H15NO2 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 0 0 250.18739999999985 AuxInfo=1/0/N:4,18,6,5,19,16,12,10,9,15,13,11,8,7,17,14,20,3,1,2/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35OO1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s9;s10s11;s3s11;s3;s14;s14;s15;s16;s17s18;s1s2s17;s4;s4;s5;s5;s6;s6;s9;s10;s12;s13;s15;s16;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9611132 0.1132115 0.1042235 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= 11325 NPrTT= 58435 LenC2= 9181 LenP2D= 29438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.72D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.576385236814 -860.682837728311 -0.106452491498 -860.762140292412 -0.079302564101 -860.086666342362 0.675473950050 -860.834621756021 -0.747955413659 -860.888952822267 -0.054331066246 -860.896555732354 -0.007602910087 -860.897110374840 -0.000554642486 -860.897160002866 -0.000049628025 -860.897174515183 -0.000014512317 -860.897145213628 0.000029301555 -860.897144252744 0.000000960884 -860.897145573145 -0.000001320401 -860.897145554929 0.000000018217 -860.897145595561 -0.000000040633 -860.897145597012 -0.000000001451 -860.897145597254 -0.000000000241 -860.897145597288 -0.000000000035 -860.897145597258 0.000000000030 -860.897145597 19 8.566120889790e+02 -4.644521168758e+03 1.607292452513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036468. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 9.96D+02 2.05D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.77D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.27D-01 1.24D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.15D-04 2.57D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D-07 4.53D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 8.32D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.79D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.621 -20.277 200.851 2.545 3.999 102.316 641.295 -74.014 444.908 1.232 10.235 172.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2386.600S 2018-04-10T12:45:39.000+02:00 -18.80933 -18.76378 -14.00302 -10.03703 -9.95009 -9.94797 -9.93183 -9.91833 -9.91717 -9.91685 -9.91655 -9.91646 -9.91579 -9.91331 -9.91280 -9.90992 -9.90517 -9.90450 -9.90175 -9.90102 -1.01417 -0.93295 -0.86140 -0.79628 -0.78385 -0.74258 -0.70623 -0.69470 -0.68209 -0.65889 -0.63266 -0.60876 -0.58904 -0.56072 -0.53859 -0.53011 -0.52560 -0.50186 -0.47941 -0.45423 -0.44438 -0.42518 -0.42437 -0.41945 -0.40663 -0.40516 -0.39971 -0.39722 -0.38946 -0.37749 -0.36711 -0.36115 -0.35116 -0.34273 -0.33616 -0.33299 -0.31713 -0.31276 -0.31161 -0.30903 -0.30708 -0.29369 -0.28358 -0.27487 -0.24820 -0.23855 -0.23355 -0.22374 -0.21158 -0.19648 -0.09486 -0.08764 -0.04180 -0.03333 -0.00225 0.01622 0.03999 0.08006 0.08400 0.09443 0.09521 0.10183 0.10762 0.11590 0.12056 0.12979 0.13244 0.13547 0.14326 0.14488 0.15004 0.15421 0.16224 0.16678 0.18041 0.19047 0.19693 0.20004 0.21312 0.22277 0.22890 0.23649 0.23726 0.25017 0.25109 0.25589 0.25769 0.26380 0.27205 0.27347 0.28380 0.28503 0.29232 0.29570 0.30560 0.31081 0.31422 0.32355 0.32621 0.33097 0.34035 0.34705 0.35044 0.35906 0.36747 0.37041 0.37294 0.37753 0.38425 0.38605 0.39030 0.39538 0.40081 0.40335 0.41535 0.41778 0.42466 0.42849 0.43584 0.44006 0.44627 0.45087 0.45502 0.45615 0.46478 0.47326 0.48234 0.49725 0.51761 0.52162 0.53437 0.54515 0.55731 0.55953 0.58397 0.59555 0.60428 0.61382 0.62078 0.63432 0.63786 0.65723 0.65884 0.66162 0.68280 0.69515 0.70206 0.73229 0.75196 0.77221 0.77963 0.79204 0.81403 0.83320 0.84323 0.89080 0.90842 0.92212 0.93419 0.94820 0.95213 0.96460 0.97141 0.97628 0.98852 1.01753 1.02079 1.03192 1.04011 1.05725 1.08093 1.08735 1.11158 1.11962 1.12531 1.16059 1.16961 1.18749 1.19373 1.25748 1.27766 1.29923 1.30369 1.36472 1.43590 1.46076 1.50249 1.52666 1.58040 1.72030 22.26503 22.33302 22.47849 22.51640 22.55235 22.55476 22.58441 22.58607 22.62178 22.64277 22.65315 22.68780 22.69470 22.69774 22.73777 22.77034 22.80061 31.56129 41.46098 41.54416 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 34 35 O O N C C 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 H H H -0.439650 -0.254265 -0.083467 -0.447739 -0.556575 -0.548768 0.267296 0.251234 -0.536886 -0.392122 0.472941 -0.393232 -0.398814 0.276331 -0.476131 -0.371979 0.269241 -0.190197 -0.349858 0.104595 0.227717 0.227242 0.232636 0.233449 0.233252 0.232910 0.284779 0.242031 0.229286 0.222310 0.283494 0.257355 0.232668 0.275853 0.383061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.056588 -0.254265 -0.083467 0.007219 -0.090490 -0.082606 0.267296 0.251234 -0.252107 -0.150091 0.472941 -0.163946 -0.176504 0.276331 -0.192637 -0.114624 0.269241 0.042472 -0.074005 0.104595 0.00000 8.80616230e-01 2.77924786e-01 -3.08746692e-01 3.87621289e+02 -2.02769127e+01 2.00850560e+02 2.54483436e+00 3.99885267e+00 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