Gaussian 09 GINC-KIMIK2021 CBGUSER 000170474 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31508.inp" -scrdir="/scratch/" chk=000170474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170474 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 12 29 3 4 5 6 8 7 15 16 9 17 18 10 12 10 19 20 11 13 11 21 22 23 24 25 26 14 14 27 28 1.3642 0.9701 1.3974 1.46 1.4599 1.4141 1.4141 1.5222 1.0963 1.0971 1.5224 1.0971 1.0962 1.5091 1.403 1.524 1.098 1.0956 1.5091 1.4031 1.524 1.0955 1.0979 1.096 1.0966 1.0967 1.0963 1.3907 1.3904 1.0873 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 6 2 2 2 7 7 15 2 2 2 9 9 17 3 3 10 4 4 4 10 10 19 3 3 11 5 5 5 11 11 21 6 6 6 7 7 23 8 8 8 9 9 25 1 1 6 8 8 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 4 5 5 6 8 8 7 15 16 15 16 16 9 17 18 17 18 18 10 12 12 10 19 20 19 20 20 11 13 13 11 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 6 14 14 14 27 27 13 28 28 110.6316 119.2237 119.2236 118.1367 120.9179 120.9202 118.135 110.5095 110.0378 109.6113 108.9062 110.4534 107.2631 110.5056 109.6205 110.04 110.4605 108.8971 107.2575 120.7424 120.5013 118.7189 109.888 109.5769 110.3353 109.7886 109.9507 107.2613 120.7431 120.5079 118.7117 109.873 110.3402 109.6167 109.9334 109.7631 107.2752 111.2655 111.0952 108.8526 107.1106 109.9677 108.5031 111.2539 108.4842 110.2702 109.9225 108.9454 107.9034 121.0459 118.447 120.5062 120.5002 120.2771 119.2227 119.8011 120.4999 119.699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 2 2 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 12 12 12 3 3 10 10 4 4 4 19 19 19 20 20 20 3 3 3 13 13 13 3 3 11 11 5 5 5 21 21 21 22 22 22 1 1 6 6 8 8 27 27 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 14 6 8 6 8 7 15 16 7 15 16 9 17 18 9 17 18 10 12 10 12 11 13 11 13 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 7 23 24 7 23 24 1 14 1 14 6 23 24 6 23 24 6 23 24 9 25 26 9 25 26 14 27 14 27 8 25 26 8 25 26 8 25 26 13 28 13 28 12 28 12 28 -19.4988 160.1563 11.5889 -170.3293 170.3553 -11.5629 -40.615 -160.9244 81.3469 160.3889 40.0795 -77.6492 40.61 -81.3643 160.9071 -160.3939 77.6318 -40.0968 -1.6257 -179.3748 -179.7596 2.4913 1.6104 179.3595 179.7442 -2.5067 59.3861 -61.3286 -179.2117 -179.6292 59.6561 -58.227 -62.0789 177.2064 59.3233 -59.4121 179.214 61.2868 62.0666 -59.3073 -177.2345 179.6087 58.2348 -59.6924 21.6173 140.8614 -99.722 -160.5941 -41.35 78.0666 178.3774 -1.2705 0.5833 -179.0647 -49.4773 -171.0724 71.2083 71.1096 -50.4855 -168.2048 -171.1096 67.2954 -50.4239 -21.6353 99.3975 -142.6335 160.5758 -78.3914 39.5776 1.3015 -178.6961 179.0957 -0.9019 49.5092 -70.6768 171.281 171.1266 50.9406 -67.1016 -71.1013 168.7127 50.6705 -179.6612 0.2514 -0.0042 179.9083 -0.0112 -179.9244 179.9865 0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6252 LenP2D= 21726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00339 0.00740 0.00786 0.00940 0.01316 0.01411 0.01448 0.01651 0.01812 0.02129 0.02173 0.02214 0.02336 0.03161 0.03352 0.03515 0.03606 0.04674 0.04751 0.05199 0.05253 0.05772 0.05795 0.06163 0.06239 0.07698 0.07734 0.07842 0.07908 0.09153 0.09221 0.09228 0.09347 0.09986 0.10446 0.11960 0.12104 0.15625 0.16006 0.17150 0.18623 0.19309 0.19367 0.20873 0.21651 0.23641 0.24388 0.24884 0.25376 0.28241 0.28965 0.29023 0.29416 0.30746 0.31194 0.33907 0.33941 0.34005 0.34027 0.34049 0.34079 0.34083 0.34096 0.34126 0.34165 0.34191 0.34746 0.35089 0.35408 0.35947 0.36233 0.37473 0.40435 0.43196 0.44114 0.45912 0.46862 0.48875 0.52628 0.55008 RFO step: Lambda=-1.06996971D-07. 1 2 3 0.00181303 0.00000212 0.00000000 0.00000167 0.00000084 0.00000084 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.67242 1.86899 2.66852 2.77946 2.78454 2.70960 2.70916 2.90706 2.09083 2.10968 2.90866 2.10921 2.09232 2.88471 2.67901 2.91703 2.08931 2.08945 2.88166 2.66549 2.91419 2.08989 2.09048 2.10123 2.09974 2.09863 2.09071 2.66426 2.66138 2.07374 2.06510 1.93349 2.08591 2.09755 2.03948 2.09308 2.09945 2.09060 1.92730 1.88673 1.94512 1.92252 1.91060 1.87065 1.93586 1.94149 1.88346 1.90781 1.92468 1.86936 2.11921 2.07087 2.09311 1.91767 1.89701 1.91803 1.91791 1.92717 1.88553 2.10735 2.07630 2.09951 1.91035 1.91065 1.90253 1.93365 1.92199 1.88425 1.95040 1.93377 1.92691 1.88414 1.90610 1.85974 1.94326 1.92173 1.91661 1.89978 1.92581 1.85456 2.12380 2.02606 2.13332 2.13443 2.06879 2.07993 2.06064 2.08655 2.13600 0.01979 -3.12529 0.22753 -2.92498 2.99189 -0.16062 -0.75403 -2.85829 1.37352 2.75252 0.64826 -1.40313 0.66819 -1.45926 2.77817 -2.84092 1.31482 -0.73093 0.00399 -3.13830 -3.12675 0.01415 0.02171 -3.12781 -3.13078 0.00288 1.03883 -1.06038 -3.12043 3.12154 1.02233 -1.03772 -1.10895 3.07503 1.01497 -1.02065 3.13999 1.08250 1.12635 -0.99618 -3.05368 -3.10611 1.05454 -1.00295 0.31238 2.41431 -1.81277 -2.82852 -0.72658 1.32952 3.11940 -0.01850 -0.02288 3.12242 -0.81463 -2.94533 1.32246 1.27187 -0.85883 -2.87423 -2.93309 1.21940 -0.79600 -0.40247 1.70631 -2.54066 2.74716 -1.42725 0.60897 -0.01689 3.13380 3.11681 -0.01568 0.88179 -1.23982 3.01467 2.99041 0.86881 -1.15989 -1.20947 2.95211 0.92341 -3.13290 0.00875 0.00519 -3.13634 0.01295 -3.12870 -3.13779 0.00374 0.00017 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00028 0.00005 0.00001 -0.00002 0.00004 -0.00005 0.00010 -0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00005 -0.00017 -0.00013 -0.00014 -0.00002 -0.00003 -0.00018 -0.00007 -0.00008 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00007 0.00004 -0.00005 -0.00011 0.00041 -0.00024 -0.00019 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-0.00115 0.00058 0.00060 0.00031 0.00085 0.00086 0.00058 0.00020 -0.00020 -0.00006 -0.00046 -0.00079 -0.00080 -0.00052 -0.00097 -0.00098 -0.00070 -0.00077 -0.00077 -0.00050 0.00051 0.00048 -0.00004 -0.00006 -0.00028 -0.00026 0.00011 0.00014 0.00010 -0.00004 0.00003 -0.00002 -0.00005 0.00013 -0.00010 -0.00007 0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00011 0.00000 0.00000 0.00009 0.00012 0.00004 -0.00002 0.00001 -0.00004 -0.00009 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00002 -0.00014 0.00009 -0.00010 0.00000 0.00006 0.00006 -0.00011 0.00003 0.00010 -0.00006 -0.00001 -0.00005 -0.00001 -0.00013 -0.00004 0.00001 0.00004 0.00007 0.00005 -0.00009 0.00002 0.00008 0.00004 0.00003 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00014 -0.00013 0.00000 0.00011 -0.00004 0.00002 -0.00003 -0.00006 -0.00006 0.00003 -0.00010 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00003 0.00004 -0.00010 0.00001 0.00008 0.00001 0.00001 -0.00002 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-0.00181 -0.00198 -0.00184 -0.00163 -0.00180 -0.00167 -0.00156 -0.00173 -0.00159 0.00121 0.00124 0.00100 0.00140 0.00143 0.00119 0.00009 0.00003 -0.00009 -0.00016 -0.00106 -0.00106 -0.00082 -0.00109 -0.00109 -0.00085 -0.00097 -0.00097 -0.00073 0.00037 0.00033 -0.00002 -0.00007 -0.00017 -0.00012 -0.00010 -0.00006 2.67280 1.86900 2.66856 2.77942 2.78452 2.70968 2.70916 2.90699 2.09087 2.10965 2.90872 2.10914 2.09225 2.88450 2.67887 2.91700 2.08929 2.08943 2.88157 2.66554 2.91415 2.08987 2.09043 2.10123 2.09966 2.09864 2.09072 2.66423 2.66130 2.07373 2.06507 1.93324 2.08640 2.09721 2.03930 2.09325 2.09927 2.09061 1.92751 1.88678 1.94511 1.92234 1.91060 1.87059 1.93571 1.94148 1.88344 1.90780 1.92480 1.86945 2.11891 2.07077 2.09351 1.91769 1.89715 1.91780 1.91792 1.92723 1.88556 2.10756 2.07629 2.09930 1.91017 1.91078 1.90246 1.93354 1.92216 1.88431 1.95017 1.93403 1.92700 1.88412 1.90610 1.85963 1.94358 1.92161 1.91663 1.89969 1.92579 1.85441 2.12389 2.02582 2.13347 2.13443 2.06879 2.07994 2.06058 2.08646 2.13614 0.02229 -3.12318 0.22539 -2.92703 2.98960 -0.16283 -0.75136 -2.85554 1.37632 2.75538 0.65119 -1.40013 0.67062 -1.45669 2.78065 -2.83849 1.31738 -0.72846 0.00352 -3.13857 -3.12730 0.01380 0.02199 -3.12772 -3.13042 0.00305 1.03819 -1.06112 -3.12115 3.12097 1.02166 -1.03837 -1.10970 3.07417 1.01414 -1.02134 3.13948 1.08187 1.12554 -0.99683 -3.05443 -3.10676 1.05406 -1.00354 0.31470 2.41665 -1.81035 -2.82639 -0.72445 1.33174 3.11926 -0.01822 -0.02282 3.12290 -0.81644 -2.94731 1.32061 1.27024 -0.86064 -2.87590 -2.93464 1.21767 -0.79759 -0.40126 1.70754 -2.53966 2.74856 -1.42582 0.61016 -0.01679 3.13383 3.11672 -0.01584 0.88072 -1.24088 3.01385 2.98932 0.86771 -1.16074 -1.21044 2.95114 0.92268 -3.13253 0.00908 0.00516 -3.13641 0.01279 -3.12882 -3.13789 0.00368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000018 0.009342 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525133e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 12 29 3 4 5 6 8 7 15 16 9 17 18 10 12 10 19 20 11 13 11 21 22 23 24 25 26 14 14 27 28 1.4142 0.989 1.4121 1.4708 1.4735 1.4339 1.4336 1.5384 1.1064 1.1164 1.5392 1.1161 1.1072 1.5265 1.4177 1.5436 1.1056 1.1057 1.5249 1.4105 1.5421 1.1059 1.1062 1.1119 1.1111 1.1105 1.1064 1.4099 1.4083 1.0974 1.0928 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 3 3 4 2 2 6 2 2 2 7 7 15 2 2 2 9 9 17 3 3 10 4 4 4 10 10 19 3 3 11 5 5 5 11 11 21 6 6 6 7 7 23 8 8 8 9 9 25 1 1 6 8 8 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 4 5 5 6 8 8 7 15 16 15 16 16 9 17 18 17 18 18 10 12 12 10 19 20 19 20 20 11 13 13 11 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 6 14 14 14 27 27 13 28 28 110.7806 119.5137 120.181 116.8536 119.9248 120.2897 119.7825 110.4262 108.1019 111.4472 110.1526 109.4693 107.1804 110.9165 111.2392 107.9141 109.3097 110.2761 107.1063 121.4218 118.652 119.9262 109.8746 108.6909 109.8953 109.8882 110.4189 108.0326 120.7421 118.963 120.2933 109.4553 109.4722 109.0071 110.79 110.1218 107.9597 111.7495 110.7969 110.4037 107.9533 109.2116 106.5553 111.3404 110.1073 109.8136 108.8492 110.3405 106.2584 121.6848 116.0846 122.2303 122.2937 118.5332 119.1711 118.0659 119.5504 122.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 2 2 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 12 12 12 3 3 10 10 4 4 4 19 19 19 20 20 20 3 3 3 13 13 13 3 3 11 11 5 5 5 21 21 21 22 22 22 1 1 6 6 8 8 27 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 6 14 6 8 6 8 7 15 16 7 15 16 9 17 18 9 17 18 10 12 10 12 11 13 11 13 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 7 23 24 7 23 24 1 14 1 14 6 23 24 6 23 24 6 23 24 9 25 26 9 25 26 14 27 14 27 8 25 26 8 25 26 8 25 26 13 28 13 28 12 28 12 1.1338 -179.0658 13.0363 -167.5889 171.4224 -9.2029 -43.2027 -163.7679 78.6966 157.7075 37.1423 -80.3932 38.2842 -83.6093 159.1777 -162.7729 75.3336 -41.8794 0.2285 -179.8112 -179.1494 0.8109 1.2441 -179.2104 -179.3803 0.1652 59.5205 -60.7555 -178.7877 178.8512 58.5752 -59.4571 -63.538 176.186 58.1538 -58.4791 179.9085 62.0229 64.5353 -57.0772 -174.9628 -177.967 60.4206 -57.465 17.8978 138.33 -103.864 -162.0621 -41.6299 76.1761 178.7284 -1.0597 -1.3106 178.9013 -46.675 -168.7549 75.7712 72.8726 -49.2074 -164.6812 -168.0535 69.8666 -45.6073 -23.06 97.7641 -145.5691 157.4005 -81.7754 34.8914 -0.9675 179.5537 178.5801 -0.8987 50.5228 -71.0363 172.7279 171.338 49.7789 -66.4569 -69.2974 169.1434 52.9076 -179.5019 0.5015 0.2973 -179.6993 0.7422 -179.2613 -179.7822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854669 0.000000 3.697867 1.397433 0.000000 5.080441 1.459995 2.465072 0.000000 6.137272 1.459897 2.464987 2.504628 0.000000 2.409082 2.446048 1.414091 2.848546 3.766941 0.000000 4.296692 2.450718 2.835303 1.522211 3.786803 2.503571 0.000000 4.157731 2.446051 1.414063 3.766993 2.848480 2.425915 4.232450 0.000000 6.417348 2.450753 2.835193 3.786984 1.522418 4.232294 4.800362 2.503504 0.000000 2.835928 2.905379 2.541372 2.493562 4.352891 1.509059 1.523951 3.821955 5.169189 0.000000 5.665853 2.905442 2.541407 4.353008 2.493560 3.822021 5.169366 1.509117 1.524022 5.082720 0.000000 1.364215 3.726451 2.445817 4.246892 4.905283 1.402999 3.783186 2.793768 5.085343 2.506064 4.302290 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13221 0.85953 0.94466 0.87812 1.10157 1.09955 1.29071 0.32521 0.27598 0.50319 1.15904 0.83117 0.80617 0.71281 0.94222 0.93858 1.23305 0.05674 0.05595 0.41711 1.17429 0.81374 0.75499 0.37964 0.88693 0.91193 0.81181 -0.01196 -0.01278 0.19876 1.17427 0.81423 0.73356 0.60932 0.92801 0.79576 0.93500 0.13949 0.08274 0.18535 1.17427 0.81423 0.73384 0.60889 0.80526 0.91697 0.93579 0.09733 0.12331 0.18542 1.17417 0.81395 0.73652 0.37106 0.90886 0.88640 0.86202 -0.10441 -0.05919 0.26715 1.17422 0.81419 0.72286 0.62579 0.86110 0.91145 0.91410 0.05374 0.18314 0.17499 1.17423 0.81396 0.74448 0.36573 0.90647 0.90152 0.82860 -0.08331 -0.24638 0.22650 1.17422 0.81420 0.72289 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-274.0489 4.8612 2.9796 4.7172 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935565 0.000000 3.764324 1.412119 0.000000 5.174688 1.470825 2.490739 0.000000 6.241018 1.473517 2.501498 2.508498 0.000000 2.473009 2.463781 1.433860 2.866575 3.811011 0.000000 4.415025 2.471676 2.883377 1.538352 3.802657 2.541528 0.000000 4.238547 2.468101 1.433626 3.800526 2.883259 2.480590 4.303566 0.000000 6.521473 2.481891 2.875925 3.822997 1.539197 4.292874 4.853072 2.532791 0.000000 2.924611 2.935206 2.582333 2.522673 4.400111 1.526525 1.543624 3.891092 5.234463 0.000000 5.762574 2.926909 2.572090 4.378221 2.515641 3.884057 5.232613 1.524910 1.542123 5.154322 0.000000 1.414184 3.745956 2.452569 4.278934 4.950227 1.417669 3.845696 2.825766 5.134204 2.549381 4.350419 0.000000 3.684237 3.744567 2.450156 4.934112 4.292019 2.828892 5.146548 1.410515 3.821420 4.355011 2.546538 2.416512 0.000000 2.396035 4.270055 2.857948 5.156236 5.171286 2.475771 4.995541 2.468924 4.974305 3.862554 3.857785 1.409866 1.408344 0.000000 6.219669 2.097319 3.376268 1.106420 2.604129 3.902214 2.182541 4.564220 3.974240 3.489410 4.866223 5.318355 5.804005 6.145252 0.000000 5.323178 2.147195 2.952672 1.116394 2.971052 3.199068 2.181214 4.189552 4.389806 2.789952 4.773101 4.516434 5.248193 5.409904 1.788913 0.000000 6.588207 2.146770 2.997707 2.928468 1.116144 4.244876 4.366676 3.256381 2.179696 4.835639 2.787912 5.316749 4.588639 5.485613 3.082644 2.973076 0.000000 7.024446 2.097813 3.372638 2.629838 1.107206 4.555153 3.934978 3.905266 2.185452 4.868645 3.485422 5.800076 5.312254 6.139358 2.243416 3.196516 1.788489 0.000000 4.706065 2.715687 3.115662 2.163102 3.947535 2.898304 1.105614 4.412421 4.765383 2.183189 5.270134 4.105490 5.247835 5.155393 2.492338 3.087663 4.737132 3.962230 0.000000 5.052408 3.426540 3.941962 2.178703 4.638651 3.490561 1.105691 5.372691 5.818696 2.190035 6.274088 4.708490 6.194264 5.950326 2.516538 2.502616 5.101488 4.613816 1.789353 0.000000 7.587343 3.431600 3.938618 4.650731 2.174183 5.367356 5.809292 3.491131 1.105923 6.279589 2.193604 6.189629 4.697420 5.940060 4.633518 5.129558 2.487424 2.519512 5.729863 6.713283 0.000000 6.541243 2.742441 3.095248 4.012875 2.168403 4.380332 4.786615 2.862130 1.106232 5.254306 2.185325 5.204711 4.034662 5.090949 4.081091 4.800773 3.089467 2.493408 4.448650 5.769885 1.789213 0.000000 2.686744 3.865751 3.405959 3.466809 5.337771 2.184487 2.162702 4.595109 6.042036 1.111924 5.933388 2.755044 4.845212 4.123420 4.311827 3.829981 5.871112 5.752231 2.425213 2.569167 7.117695 5.907043 0.000000 3.116354 3.508068 3.205552 2.891969 4.886213 2.178892 2.178570 4.458115 5.866171 1.111132 5.705157 2.975419 4.860022 4.287466 3.876088 2.715497 5.093626 5.381052 3.083664 2.433208 6.857342 6.051262 1.781874 0.000000 6.214595 3.428118 3.149617 4.764315 2.836352 4.410262 5.783189 2.173255 2.172112 5.653148 1.110548 4.834929 3.010387 4.296385 5.263497 4.921026 2.653184 3.836778 5.994070 6.760403 2.455635 3.087545 6.530236 6.018628 0.000000 6.213169 3.895760 3.413018 5.365563 3.481343 4.600961 6.094885 2.166355 2.188212 5.954340 1.106356 4.835727 2.703081 4.087857 5.821140 5.836128 3.821816 4.337501 6.000031 7.168631 2.582074 2.485712 6.616615 6.580265 1.773505 0.000000 4.560316 4.625350 3.439846 5.907001 4.920624 3.926252 6.208661 2.161603 4.170135 5.452330 2.726854 3.412343 1.097378 2.166626 6.717556 6.209911 5.150157 5.948554 6.264301 7.267742 4.869773 4.405528 5.919324 5.938312 3.054625 2.492076 0.000000 2.590435 5.362605 3.950522 6.215106 6.241240 3.455204 5.959105 3.467136 5.957165 4.717579 4.742666 2.168332 2.196869 1.092804 7.218105 6.430440 6.522557 7.219983 6.102519 6.866214 6.880153 6.050494 4.818557 5.062679 5.117148 4.810375 2.528766 0.000000 0.989027 4.910848 3.946953 4.868224 6.312773 2.525550 3.909413 4.711029 6.789615 2.413076 6.220983 1.992626 4.404422 3.238544 5.880512 4.989757 6.677585 6.986933 4.264569 4.379340 7.870862 6.784774 1.979091 2.507491 6.686912 6.777310 5.364565 3.562641 0.000000 0.9862870 0.6977422 0.4214115 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6242 LenP2D= 21603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.190965813936 -595.277500239642 -0.086534425706 -595.445864236831 -0.168363997189 -595.445984905637 -0.000120668806 -595.455640866743 -0.009655961106 -595.455963416974 -0.000322550231 -595.455983726680 -0.000020309706 -595.455990382974 -0.000006656294 -595.456028703209 -0.000038320235 -595.456028748689 -0.000000045480 -595.456028963126 -0.000000214437 -595.456029003067 -0.000000039941 -595.456029016044 -0.000000012977 -595.456029016455 -0.000000000412 -595.456029016483 -0.000000000028 -595.456029016494 -0.000000000012 -595.456029016 16 5.932508054592e+02 -3.216556238208e+03 1.112725067676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87846860e-01 -1.11338664e+00 -3.33264215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032548072 0.005570420 0.002700180 0.002537137 -0.003880932 0.007202626 -0.003134007 0.003417754 0.003999322 0.002743326 0.000779536 0.003367534 0.000557790 -0.002090910 0.003345079 -0.002521070 -0.010291854 -0.001403741 -0.001166013 -0.004007393 -0.000876644 0.007673832 0.013790246 -0.001480863 0.003599253 0.003864289 -0.000098770 0.001096015 0.001863040 0.003921839 -0.000364594 -0.000852298 0.002281305 0.026902079 0.005547069 -0.001019181 0.004513788 -0.007266360 0.002286312 -0.013996478 0.017846049 0.001160056 0.007490305 -0.000588225 0.001727835 -0.002489932 -0.005590242 -0.011218154 0.004943571 0.003237894 -0.011038127 0.001607045 -0.007656064 0.001825974 0.001733810 0.001554818 0.004580072 0.000207429 -0.006892249 -0.001692782 0.007218219 0.000586922 -0.001569540 -0.000873233 -0.002419657 0.005069137 -0.008665773 -0.001148524 0.003145174 -0.003655332 -0.006550506 -0.007647166 0.005050803 0.004208480 -0.006496611 -0.000614949 0.006823845 0.001173874 0.003050302 0.005363820 0.000366521 -0.006358361 0.000915959 -0.000431560 -0.004536892 -0.016134926 -0.003179700 0.032548072 0.007066875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.465153851714 -595.465170140573 -0.000016288859 -595.465169999300 0.000000141273 -595.465170202507 -0.000000203207 -595.465170214527 -0.000000012020 -595.465170216555 -0.000000002028 -595.465170216755 -0.000000000199 -595.465170216765 -0.000000000010 -595.465170217 8 5.924274838804e+02 -3.192765072932e+03 1.101320463673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -18.775071 -14.005882 -9.945075 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0.520703 0.547469 0.551742 0.557996 0.563439 0.584292 0.607376 0.642900 0.649130 0.657235 0.735558 0.746967 0.760255 0.768679 0.780565 0.793702 0.830166 0.847510 0.890412 0.905534 0.938424 0.946550 0.950858 0.971674 0.984482 0.995562 1.008575 1.024133 1.068616 1.073778 1.096417 1.102764 1.118207 1.139456 1.152483 1.154708 1.186104 1.194899 1.211676 1.236547 1.257014 1.309573 1.332858 1.406453 1.429697 1.458788 1.570706 1.740870 22.325527 22.516470 22.555192 22.594584 22.611376 22.626133 22.639453 22.674518 22.684363 22.731175 22.748770 22.822212 31.579594 41.537785 29.116979 22.046716 15.956043 15.954595 15.958541 15.958697 15.957344 15.957309 15.953963 15.957459 15.957097 15.954429 15.954799 15.954301 2.569779 1.750276 1.580134 1.371849 1.477883 1.583175 1.656097 1.595690 1.498536 1.473560 1.554968 1.468053 1.545696 1.349134 1.247814 1.115563 1.093939 1.325086 1.337413 1.045159 1.356844 1.325344 1.146990 1.257993 1.236475 1.343475 1.376100 1.396910 1.454178 1.526055 1.561622 1.534472 1.498381 1.424926 1.344638 1.583379 1.567885 1.463419 1.623744 1.551254 1.157290 1.186255 1.217392 1.466147 1.398486 1.176455 1.308837 1.314367 1.306418 1.412530 1.148034 1.229338 1.325990 1.386959 1.574022 1.154295 1.263721 1.521394 1.316543 1.078519 1.490928 1.529598 1.407439 1.490373 1.419157 1.578501 1.415202 1.481844 1.658208 1.412883 1.779385 1.548855 1.365600 1.506332 1.732654 1.681232 1.616107 1.854020 1.740159 2.081032 1.936301 1.949381 1.883810 1.765235 1.875733 2.038925 1.874362 2.160616 1.994730 2.336331 2.176225 2.344821 2.183869 2.080631 1.945991 2.068261 1.972530 2.001667 1.659519 2.534694 1.789862 3.284091 2.307019 2.637126 2.423252 2.596511 2.502343 1.986265 2.377339 2.097284 2.367404 2.966641 2.951758 2.645947 2.870468 3.056213 2.996031 3.026531 2.975154 2.991783 2.891570 2.786993 2.666475 2.651548 2.637618 2.610162 2.692149 2.679412 2.735707 2.795308 2.762208 2.868407 2.742293 3.030850 2.875898 2.758823 2.957933 2.840731 2.833982 2.849458 4.177833 5.061028 57.410455 57.408223 57.417239 57.407888 57.404917 57.402586 57.398085 57.382670 57.385192 57.396889 57.397544 57.384063 80.071423 105.845481 5.924274838804D+02 PT1576.500S Wed Sep 6 12:00:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.410731 -0.152857 0.092662 -0.397734 -0.395310 0.143470 -0.435588 0.368193 -0.428185 -0.577097 -0.551319 0.104898 -0.411885 -0.412198 0.216524 0.209374 0.210329 0.213455 0.229072 0.208356 0.205556 0.223420 0.227825 0.231416 0.218148 0.226291 0.236071 0.245645 0.362200 0.00000 -9.92851 -9.90980 -9.90376 -9.89563 -9.89561 -9.89242 -9.88750 -9.88506 -9.87525 -0.95146 -0.86366 -0.75541 -0.74248 -0.69871 -0.67430 -0.66685 -0.61086 -0.57607 -0.57465 -0.55307 -0.49954 -0.48964 -0.47818 -0.44892 -0.43067 -0.41568 -0.40854 -0.39606 -0.38341 -0.37698 -0.36655 -0.36046 -0.35626 -0.33992 -0.33184 -0.32069 -0.30890 -0.30230 -0.30158 -0.29409 -0.27860 -0.27280 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41.53778 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 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 -18.77507 -14.00588 -9.94507 -9.93203 -9.93120 -9.92851 -9.90980 -9.90376 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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0.18865 1.17433 0.81425 0.73243 0.62119 0.79075 0.91139 0.92907 0.09532 0.12144 0.18431 1.17421 0.81400 0.73527 0.39314 0.89592 0.87835 0.86001 -0.13256 -0.07243 0.27036 1.17427 0.81421 0.72195 0.63676 0.85204 0.90317 0.91014 0.05158 0.17726 0.18216 1.17427 0.81400 0.74379 0.38507 0.89892 0.89084 0.82724 -0.09113 -0.24751 0.22929 1.17427 0.81423 0.72188 0.63279 0.90351 0.85654 0.90593 0.17349 0.05881 0.17839 1.17425 0.81422 0.71758 0.66724 0.88848 0.87211 0.91521 0.18558 0.09949 0.20641 1.17425 0.81420 0.72104 0.65250 0.86598 0.89617 0.91489 0.10855 0.18295 0.21281 1.17445 0.81388 0.76809 0.38489 0.76260 0.95204 0.81619 0.02801 0.00050 0.20422 1.17438 0.81404 0.74908 0.56848 0.92005 0.93163 0.76548 0.06052 0.17631 0.25644 1.17428 0.81415 0.74304 0.53209 0.93046 0.90010 0.81691 0.12108 0.11104 0.27206 0.51611 0.27583 0.51262 0.28284 0.51308 0.28474 0.51648 0.27546 0.51222 0.26345 0.51364 0.28244 0.51361 0.28488 0.51235 0.26703 0.51324 0.28036 0.51116 0.25715 0.51193 0.27564 0.51387 0.26138 0.51717 0.25470 0.51224 0.24238 0.48650 0.16226 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.429816 -0.168865 0.083648 -0.378877 -0.374481 0.183718 -0.423539 0.375209 -0.419845 -0.540557 -0.543345 0.095125 -0.416404 -0.415219 0.208054 0.204544 0.202179 0.208056 0.224329 0.203926 0.201506 0.220614 0.206398 0.231696 0.212434 0.224748 0.228137 0.245384 0.351244 0.00000 1.06145492e+00 -1.14146299e+00 -1.08190576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6979 -2.9013 -0.2750 3.9714 -82.5490 -74.2537 -86.1973 6.3883 -0.6970 0.6178 -1.5490 6.7463 -5.1973 6.3883 -0.6970 0.6178 22.9923 7.3469 3.8151 -9.2595 -19.0851 1.4598 0.1841 -2.5816 1.3929 -0.3701 -1970.8441 -1396.9047 -153.8852 61.1751 -11.6660 -26.9304 3.0663 -8.1002 -2.3419 -520.4317 -355.9378 -281.6010 -2.4011 0.2488 4.6784 0 -595.4651702 9.589E-9 4.224E-5 -1.1516504,5.0157048,-3.8640544,4.7495776,-0.5182324,0.4592828 C01 [X(C12H15N1O1)] 1.0614549 -1.141463 -0.1081906 @ -0.000182971 -0.000030220 -0.000012683 -0.000004671 -0.000012205 -0.000012385 0.000052044 0.000042938 -0.000000363 -0.000001721 0.000008743 0.000014365 0.000002430 -0.000025817 -0.000042142 -0.000134175 -0.000038477 -0.000008646 0.000008527 0.000003408 0.000007071 0.000015166 -0.000062956 0.000003391 0.000020813 0.000011688 0.000015731 -0.000004929 0.000045112 -0.000017923 -0.000025272 -0.000021297 0.000004637 0.000274773 0.000038725 0.000016657 -0.000027096 0.000047838 -0.000006245 0.000003801 0.000000298 0.000003739 -0.000016352 -0.000010540 0.000006210 0.000002260 0.000001614 0.000018505 -0.000017068 0.000003916 0.000019989 -0.000010784 0.000003508 -0.000017827 -0.000004545 -0.000003114 -0.000007638 -0.000001372 0.000009915 0.000001635 -0.000009061 -0.000002030 -0.000003062 0.000007111 -0.000006484 -0.000016013 0.000004756 0.000003802 -0.000002831 0.000007881 0.000006712 0.000023370 0.000002947 -0.000000905 -0.000000022 0.000011329 -0.000008254 -0.000006401 0.000008979 -0.000011871 -0.000001365 0.000005109 -0.000008814 0.000003488 0.000012086 0.000014768 0.000016756 174.13449999999995 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000170474 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13612.inp" -scrdir="/scratch/" chk=000170474-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 000170474 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000358 0.000073 0.021336 0.006733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.573981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.5519322424 170 396 170 51 51 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 29 29 29 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935565 0.000000 3.764325 1.412119 0.000000 5.174688 1.470825 2.490739 0.000000 6.241019 1.473518 2.501498 2.508498 0.000000 2.473010 2.463780 1.433860 2.866575 3.811011 0.000000 4.415025 2.471675 2.883377 1.538352 3.802657 2.541528 0.000000 4.238548 2.468101 1.433626 3.800527 2.883259 2.480589 4.303566 0.000000 6.521473 2.481892 2.875925 3.822998 1.539198 4.292873 4.853072 2.532791 0.000000 2.924612 2.935205 2.582334 2.522673 4.400111 1.526525 1.543624 3.891092 5.234463 0.000000 5.762574 2.926909 2.572089 4.378221 2.515641 3.884057 5.232612 1.524910 1.542123 5.154322 0.000000 1.414184 3.745956 2.452569 4.278935 4.950228 1.417670 3.845696 2.825766 5.134203 2.549381 4.350419 0.000000 3.684239 3.744567 2.450157 4.934113 4.292019 2.828892 5.146548 1.410515 3.821419 4.355011 2.546538 2.416512 0.000000 2.396036 4.270056 2.857948 5.156237 5.171286 2.475771 4.995541 2.468924 4.974305 3.862555 3.857785 1.409866 1.408344 0.000000 6.219670 2.097319 3.376268 1.106419 2.604129 3.902214 2.182540 4.564220 3.974240 3.489410 4.866223 5.318355 5.804006 6.145252 0.000000 5.323178 2.147195 2.952672 1.116394 2.971052 3.199068 2.181213 4.189552 4.389806 2.789951 4.773101 4.516434 5.248194 5.409904 1.788913 0.000000 6.588207 2.146770 2.997706 2.928467 1.116143 4.244875 4.366675 3.256380 2.179697 4.835638 2.787912 5.316748 4.588639 5.485613 3.082643 2.973075 0.000000 7.024446 2.097813 3.372638 2.629838 1.107206 4.555153 3.934978 3.905266 2.185453 4.868645 3.485422 5.800076 5.312254 6.139359 2.243416 3.196516 1.788489 0.000000 4.706065 2.715686 3.115662 2.163102 3.947535 2.898303 1.105614 4.412420 4.765382 2.183189 5.270133 4.105490 5.247835 5.155393 2.492339 3.087663 4.737131 3.962230 0.000000 5.052408 3.426539 3.941962 2.178703 4.638652 3.490561 1.105691 5.372691 5.818696 2.190034 6.274088 4.708490 6.194265 5.950327 2.516539 2.502616 5.101487 4.613816 1.789354 0.000000 7.587343 3.431601 3.938617 4.650731 2.174183 5.367355 5.809291 3.491131 1.105923 6.279589 2.193604 6.189629 4.697420 5.940060 4.633518 5.129558 2.487424 2.519511 5.729863 6.713283 0.000000 6.541244 2.742441 3.095248 4.012875 2.168404 4.380331 4.786614 2.862130 1.106232 5.254306 2.185325 5.204711 4.034662 5.090949 4.081091 4.800773 3.089467 2.493408 4.448650 5.769885 1.789213 0.000000 2.686744 3.865750 3.405959 3.466809 5.337771 2.184487 2.162702 4.595109 6.042035 1.111924 5.933388 2.755044 4.845212 4.123420 4.311827 3.829980 5.871111 5.752230 2.425213 2.569167 7.117695 5.907043 0.000000 3.116354 3.508067 3.205551 2.891969 4.886213 2.178892 2.178571 4.458115 5.866171 1.111132 5.705157 2.975419 4.860022 4.287465 3.876089 2.715497 5.093625 5.381052 3.083665 2.433209 6.857341 6.051262 1.781874 0.000000 6.214596 3.428118 3.149617 4.764315 2.836352 4.410262 5.783189 2.173255 2.172112 5.653149 1.110548 4.834929 3.010387 4.296386 5.263497 4.921026 2.653184 3.836777 5.994070 6.760403 2.455634 3.087545 6.530236 6.018627 0.000000 6.213169 3.895760 3.413017 5.365563 3.481343 4.600961 6.094884 2.166355 2.188212 5.954339 1.106356 4.835727 2.703080 4.087857 5.821140 5.836128 3.821816 4.337501 6.000031 7.168631 2.582074 2.485712 6.616614 6.580265 1.773505 0.000000 4.560316 4.625350 3.439845 5.907001 4.920624 3.926251 6.208661 2.161603 4.170135 5.452330 2.726854 3.412343 1.097377 2.166626 6.717555 6.209910 5.150156 5.948554 6.264301 7.267742 4.869773 4.405528 5.919324 5.938311 3.054626 2.492076 0.000000 2.590435 5.362605 3.950522 6.215107 6.241241 3.455204 5.959105 3.467136 5.957165 4.717579 4.742666 2.168332 2.196869 1.092804 7.218106 6.430440 6.522557 7.219983 6.102518 6.866214 6.880153 6.050495 4.818557 5.062679 5.117149 4.810375 2.528766 0.000000 0.989026 4.910848 3.946954 4.868225 6.312774 2.525551 3.909414 4.711029 6.789615 2.413077 6.220983 1.992626 4.404423 3.238544 5.880512 4.989758 6.677585 6.986934 4.264569 4.379340 7.870863 6.784775 1.979092 2.507492 6.686913 6.777310 5.364565 3.562641 0.000000 C12H15NO 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 0 174.13449999999995 AuxInfo=1/0/N:9,7,11,10,13,14,5,4,8,6,12,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:29ONC3CCC3CC3CCCC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s3;s5;s6s7;s8s9;s1s6;s8;s12s13;s4;s4;s5;s5;s7;s7;s9;s9;s10;s10;s11;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9862869 0.6977422 0.4214115 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= 6555 NPrTT= 33235 LenC2= 6242 LenP2D= 21603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.220510599121 -595.295349308712 -0.074838709591 -595.451713357702 -0.156364048991 -595.453845169988 -0.002131812286 -595.464830317627 -0.010985147639 -595.465309348682 -0.000479031055 -595.465335370492 -0.000026021810 -595.465345695901 -0.000010325409 -595.465255168754 0.000090527146 -595.465255269441 -0.000000100687 -595.465255550862 -0.000000281421 -595.465255644685 -0.000000093823 -595.465255661897 -0.000000017212 -595.465255662378 -0.000000000481 -595.465255662400 -0.000000000022 -595.465255662421 -0.000000000021 -595.465255662 16 5.924270473312e+02 -3.192764210743e+03 1.101319975506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148936. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 3.25D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 9.99D+01 1.91D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 2.05D-01 4.41D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 6.82D-05 7.07D-04. 49 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 8.44D-09 1.28D-05. 5 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 1.06D-12 9.07D-08. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 8.34D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.887 -3.869 158.286 1.896 -1.501 80.982 313.429 -18.172 287.721 4.329 -3.589 136.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.900S Wed Sep 6 12:06:46 2017 -18.77507 -14.00589 -9.94509 -9.93204 -9.93120 -9.92851 -9.90981 -9.90376 -9.89565 -9.89561 -9.89243 -9.88751 -9.88508 -9.87526 -0.95146 -0.86367 -0.75543 -0.74248 -0.69871 -0.67431 -0.66685 -0.61087 -0.57608 -0.57465 -0.55308 -0.49954 -0.48965 -0.47819 -0.44893 -0.43068 -0.41568 -0.40854 -0.39607 -0.38342 -0.37699 -0.36655 -0.36047 -0.35626 -0.33993 -0.33184 -0.32069 -0.30890 -0.30230 -0.30158 -0.29409 -0.27861 -0.27280 -0.27022 -0.22933 -0.17769 -0.14683 -0.01378 -0.00030 0.04017 0.07978 0.08717 0.09071 0.09624 0.10897 0.11839 0.12063 0.13420 0.14302 0.14905 0.15895 0.15990 0.16186 0.16684 0.17570 0.17722 0.18796 0.18938 0.19213 0.19495 0.20323 0.21706 0.22722 0.23614 0.24522 0.25016 0.25560 0.27700 0.28718 0.29336 0.29599 0.31257 0.31903 0.32467 0.32649 0.34468 0.35206 0.35381 0.36611 0.37619 0.38653 0.39716 0.39804 0.40760 0.40826 0.42421 0.43094 0.44089 0.44541 0.45251 0.46053 0.47225 0.48951 0.49807 0.52069 0.54747 0.55174 0.55797 0.56345 0.58428 0.60734 0.64289 0.64912 0.65722 0.73554 0.74696 0.76025 0.76867 0.78054 0.79371 0.83019 0.84750 0.89042 0.90550 0.93842 0.94654 0.95085 0.97167 0.98448 0.99556 1.00855 1.02411 1.06862 1.07378 1.09642 1.10276 1.11818 1.13945 1.15248 1.15470 1.18610 1.19489 1.21168 1.23653 1.25703 1.30958 1.33285 1.40643 1.42969 1.45879 1.57069 1.74089 22.32551 22.51647 22.55519 22.59457 22.61137 22.62613 22.63945 22.67451 22.68436 22.73116 22.74875 22.82220 31.57959 41.53779 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.429818 -0.168935 0.083809 -0.378790 -0.374559 0.183293 -0.423579 0.375032 -0.419778 -0.540475 -0.543333 0.095321 -0.416337 -0.415240 0.208041 0.204543 0.202211 0.208068 0.224327 0.203938 0.201496 0.220604 0.206404 0.231720 0.212468 0.224760 0.228153 0.245420 0.351237 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 O N C C C C C C C C C C C C -0.078581 -0.168935 0.083809 0.033794 0.035719 0.183293 0.004685 0.375032 0.002322 -0.102351 -0.106105 0.095321 -0.188184 -0.169820 0.00000 -9.76869516e-01 1.21413727e+00 -1.12814238e-01 1.67887423e+02 -3.86877942e+00 1.58286276e+02 1.89604593e+00 -1.50110541e+00 8.09816066e+01 -0.0006 -0.0005 0.0005 9.7828 17.4373 18.9092 79.7141 95.6658 124.3511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.7068 95.6294 124.3441 134.8535 246.4334 269.5977 288.4977 296.1723 309.7172 344.7756 374.8826 402.9012 438.7134 477.3541 485.4911 514.0629 534.0937 584.5061 598.9299 609.6677 714.6561 737.3701 793.7198 822.3906 851.6477 868.3962 891.1664 892.9860 930.5329 934.3550 945.8185 1019.2978 1055.9075 1060.5910 1074.3890 1081.1682 1113.7592 1139.3094 1152.1984 1157.4252 1185.9936 1203.4664 1206.2091 1222.0395 1245.3006 1264.3410 1281.5346 1289.2392 1319.8883 1331.3171 1331.3988 1347.7118 1349.9498 1355.3463 1388.9400 1396.6834 1445.7176 1457.6325 1462.5242 1463.9686 1470.4430 1475.9078 1479.0895 1513.9581 1607.9140 1615.5798 2887.8979 2894.5871 2929.6231 2953.5597 2970.8238 2994.8946 3003.0997 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