Gaussian 09 GINC-KIMIK2103 CBGUSER 000157083 EM64L-G09RevD.01 31-Aug-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 224.17329999999987 0 1 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23698.inp" -scrdir="/scratch/" chk=000157083.chk nprocshared=8 mem=21GB #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 000157083 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 6 4 6 10 5 6 19 11 12 8 9 8 13 15 20 14 21 22 23 24 16 25 17 26 14 27 28 29 30 31 18 32 18 33 34 1.232 1.4507 1.4269 1.4712 1.3952 1.4132 1.0157 1.368 1.3679 1.3948 1.3948 1.3949 1.3949 1.4914 1.0878 1.3949 1.0831 1.0942 1.0941 1.094 1.395 1.0829 1.3948 1.0848 1.3948 1.0868 1.0861 1.0954 1.0944 1.0954 1.3948 1.0862 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 2 2 11 3 3 8 1 1 2 8 8 13 5 5 7 5 5 14 2 2 2 22 22 23 4 4 16 4 4 17 7 7 14 9 9 13 7 7 7 29 29 30 11 11 18 12 12 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 6 19 19 11 12 12 8 9 9 2 3 3 13 15 15 7 20 20 14 21 21 22 23 24 23 24 24 16 25 25 17 26 26 14 27 27 13 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 121.5053 117.5443 120.8302 128.2724 114.6002 117.1028 117.9946 117.9837 124.0218 120.0155 119.9877 119.9968 123.2339 123.145 113.619 119.9991 120.0181 119.9827 119.9987 120.1251 119.8761 120.0098 123.4125 116.5586 111.7754 110.647 108.669 105.9722 110.2351 109.5132 117.9887 124.7319 117.1136 117.9911 123.5476 118.4352 120.0029 120.7145 119.2826 119.9928 120.052 119.9543 111.0739 110.0692 111.2307 108.7499 106.9814 108.6342 119.9936 120.0495 119.9487 119.9997 120.02 119.9792 120.0051 119.9996 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 4 4 10 10 4 4 4 6 6 6 6 6 19 19 5 5 19 19 2 2 12 12 2 2 11 11 3 3 9 9 3 3 8 8 13 13 15 15 8 8 15 15 8 8 8 13 13 13 5 5 21 21 4 4 25 25 4 4 26 26 7 7 27 27 11 11 32 32 12 12 33 33 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 4 4 4 4 6 6 6 6 10 10 10 10 10 10 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 18 11 12 11 12 1 3 1 3 22 23 24 22 23 24 8 9 8 9 1 2 1 2 16 25 16 25 17 26 17 26 7 20 7 20 14 21 14 21 5 20 5 20 14 27 14 27 29 30 31 29 30 31 13 28 13 28 18 32 18 32 18 33 18 33 9 28 9 28 17 34 17 34 16 34 16 34 -29.9991 149.9439 146.0453 -34.0117 -4.0786 176.43 -179.994 0.5147 -19.2095 -137.0608 102.6681 156.863 39.0117 -81.2594 179.9864 0.0122 1.8641 -178.1102 30.5037 -150.0044 -151.4141 28.0777 179.945 -4.8837 0.0057 175.177 -179.9503 -1.8436 -0.011 178.0957 -179.9795 0.1305 -0.0052 -179.8952 179.9841 1.6328 0.0098 -178.3415 -0.0041 179.8862 -179.9729 -0.0826 0.0088 -179.956 179.9776 0.0128 -32.6768 87.8224 -151.7213 147.3544 -92.1463 28.31 -0.0051 -179.6691 178.4563 -1.2076 0.0031 178.9607 -175.5394 3.4182 0.0075 179.6369 -178.1981 1.4313 -0.0042 179.6601 179.9611 -0.3746 -0.0061 179.8431 -178.9648 0.8844 0.0007 -179.8485 -179.6289 0.5219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8534 LenP2D= 27713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00102 0.00536 0.00706 0.01014 0.01077 0.01129 0.01331 0.01578 0.01839 0.02052 0.02100 0.02125 0.02154 0.02155 0.02157 0.02157 0.02159 0.02159 0.02183 0.02216 0.02232 0.02321 0.02385 0.02401 0.02474 0.05265 0.06774 0.07010 0.07042 0.07281 0.13317 0.14707 0.15759 0.15900 0.15960 0.15980 0.15997 0.15999 0.16002 0.16007 0.16009 0.16037 0.16098 0.16223 0.16341 0.16506 0.18845 0.21748 0.21986 0.22046 0.22775 0.23375 0.23572 0.24359 0.24929 0.25138 0.27548 0.32156 0.33519 0.34021 0.34142 0.34270 0.34286 0.34501 0.34628 0.35109 0.35214 0.35239 0.35256 0.35261 0.35353 0.35474 0.35490 0.35621 0.35957 0.37319 0.38102 0.40467 0.42241 0.42551 0.42713 0.43217 0.44290 0.44798 0.46216 0.46454 0.46617 0.47345 0.47758 0.49240 0.50914 0.53402 0.57782 0.61021 0.88522 RFO step: Lambda=-7.58382633D-09. 1 2 3 0.00225865 0.00000935 0.00000000 0.00000902 0.00000005 0.00000005 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 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 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 2.39317 2.72691 2.68675 2.79505 2.69416 2.65429 1.92845 2.68752 2.68878 2.69010 2.68038 2.66793 2.68399 2.87195 2.07779 2.66863 2.06064 2.08033 2.08643 2.09904 2.66678 2.05978 2.66669 2.06946 2.66566 2.07214 2.07124 2.08592 2.09024 2.09052 2.67133 2.07100 2.66945 2.07098 2.06974 2.12472 2.05362 2.10407 2.22739 1.99695 2.05658 2.13591 2.07153 2.07549 2.03405 2.16188 2.08725 2.15616 2.14645 1.98056 2.06769 2.11014 2.10536 2.12110 2.08527 2.07681 2.07232 2.08753 2.12326 1.90147 1.92036 1.97972 1.87027 1.88119 1.90730 2.09146 2.08511 2.10646 2.10533 2.10062 2.07685 2.09569 2.08864 2.09885 2.12229 2.07241 2.08846 1.95082 1.93987 1.94093 1.88019 1.87994 1.86854 2.11555 2.07440 2.09319 2.10177 2.08280 2.09854 2.07669 2.10379 2.10270 -0.59959 2.56654 2.58399 -0.53306 0.28392 -2.85074 -2.90085 0.24767 -0.45279 -2.49834 1.64242 2.73027 0.68472 -1.45771 -3.13765 0.00842 -0.07068 3.07539 0.13447 -3.01400 -2.93028 0.20443 -3.11773 0.04215 -0.00073 -3.12403 3.10913 -0.06222 -0.00879 3.10304 -3.13426 0.00536 0.00305 -3.14052 3.12917 -0.02569 -0.00781 3.12052 0.00311 -3.13652 -3.13998 0.00357 -0.00441 3.14093 3.13868 0.00083 0.01786 2.11925 -2.08395 -3.12527 -1.02388 1.05612 0.00661 -3.14111 -3.12144 0.01403 0.00991 -3.14132 3.13299 -0.01825 0.00931 3.13754 -3.10292 0.02531 -0.00044 -3.13586 3.13738 0.00197 -0.00944 3.13507 -3.14129 0.00322 -0.00019 3.13848 -3.12830 0.01037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 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 0.00002 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00014 -0.00015 0.00019 -0.00009 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00019 0.00017 0.00017 0.00015 0.00015 0.00013 0.00017 0.00015 -0.00025 -0.00023 -0.00023 -0.00027 -0.00025 -0.00025 0.00043 0.00031 0.00029 0.00017 -0.00003 -0.00001 0.00011 0.00013 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00006 0.00016 0.00017 0.00014 -0.00006 0.00002 -0.00018 -0.00031 -0.00031 -0.00105 -0.00106 0.00028 0.00031 0.00102 0.00106 0.00911 0.00944 0.00934 0.00835 0.00868 0.00858 -0.00004 -0.00021 0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00006 -0.00014 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00019 -0.00011 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00029 0.00026 0.00024 0.00021 0.00028 0.00026 0.00033 0.00031 -0.00033 -0.00034 -0.00032 -0.00038 -0.00038 -0.00037 0.00029 0.00015 0.00016 0.00002 0.00004 0.00005 0.00018 0.00019 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00003 0.00004 0.00016 0.00017 0.00015 -0.00002 0.00001 -0.00016 -0.00030 -0.00032 -0.00109 -0.00110 0.00028 0.00033 0.00106 0.00111 0.00866 0.00899 0.00891 0.00785 0.00819 0.00811 -0.00003 -0.00021 0.00014 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00006 -0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 2.39317 2.72691 2.68675 2.79505 2.69416 2.65429 1.92846 2.68753 2.68879 2.69014 2.68036 2.66789 2.68402 2.87195 2.07778 2.66866 2.06064 2.08034 2.08642 2.09904 2.66678 2.05977 2.66669 2.06945 2.66562 2.07215 2.07124 2.08587 2.09016 2.09062 2.67133 2.07100 2.66945 2.07098 2.06974 2.12475 2.05362 2.10405 2.22740 1.99695 2.05656 2.13593 2.07152 2.07548 2.03404 2.16189 2.08724 2.15618 2.14645 1.98054 2.06769 2.11020 2.10529 2.12110 2.08527 2.07681 2.07232 2.08752 2.12326 1.90147 1.92035 1.97973 1.87028 1.88119 1.90729 2.09147 2.08511 2.10647 2.10534 2.10063 2.07684 2.09569 2.08865 2.09884 2.12230 2.07241 2.08846 1.95081 1.94001 1.94077 1.88038 1.87983 1.86848 2.11556 2.07440 2.09319 2.10177 2.08279 2.09854 2.07668 2.10379 2.10271 -0.59930 2.56680 2.58423 -0.53285 0.28420 -2.85048 -2.90052 0.24798 -0.45312 -2.49868 1.64210 2.72989 0.68433 -1.45808 -3.13736 0.00858 -0.07053 3.07541 0.13451 -3.01395 -2.93010 0.20462 -3.11775 0.04212 -0.00072 -3.12404 3.10916 -0.06219 -0.00878 3.10305 -3.13423 0.00540 0.00321 -3.14034 3.12932 -0.02571 -0.00780 3.12036 0.00281 -3.13683 -3.14107 0.00247 -0.00413 3.14126 3.13974 0.00194 0.02651 2.12824 -2.07504 -3.11741 -1.01569 1.06422 0.00657 -3.14132 -3.12129 0.01400 0.00991 -3.14133 3.13300 -0.01824 0.00930 3.13754 -3.10294 0.02531 -0.00056 -3.13580 3.13722 0.00198 -0.00945 3.13507 -3.14130 0.00322 -0.00018 3.13849 -3.12830 0.01037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.015465 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.259082e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 5 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 6 4 6 10 5 6 19 11 12 8 9 8 13 15 20 14 21 22 23 24 16 25 17 26 14 27 28 29 30 31 18 32 18 33 34 1.2664 1.443 1.4218 1.4791 1.4257 1.4046 1.0205 1.4222 1.4228 1.4235 1.4184 1.4118 1.4203 1.5198 1.0995 1.4122 1.0904 1.1009 1.1041 1.1108 1.4112 1.09 1.4112 1.0951 1.4106 1.0965 1.0961 1.1038 1.1061 1.1063 1.4136 1.0959 1.4126 1.0959 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 6 2 2 11 3 3 8 1 1 2 8 8 13 5 5 7 5 5 14 2 2 2 22 22 23 4 4 16 4 4 17 7 7 14 9 9 13 7 7 7 29 29 30 11 11 18 12 12 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 6 19 19 11 12 12 8 9 9 2 3 3 13 15 15 7 20 20 14 21 21 22 23 24 23 24 24 16 25 25 17 26 26 14 27 27 13 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 121.7377 117.664 120.5541 127.62 114.4166 117.8332 122.3786 118.69 118.9167 116.5427 123.8664 119.5904 123.5389 122.9824 113.4775 118.4698 120.9022 120.628 121.5303 119.4769 118.9927 118.7351 119.6064 121.654 108.9459 110.0287 113.4297 107.1584 107.7841 109.2803 119.8321 119.4682 120.6913 120.6267 120.3569 118.9948 120.0743 119.6702 120.2552 121.5984 118.7406 119.6601 111.7738 111.1462 111.2071 107.7268 107.7124 107.0595 121.2121 118.8546 119.931 120.4226 119.3354 120.2376 118.9855 120.5382 120.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 4 4 10 10 4 4 4 6 6 6 6 6 19 19 5 5 19 19 2 2 12 12 2 2 11 11 3 3 9 9 3 3 8 8 13 13 15 15 8 8 15 15 8 8 8 13 13 13 5 5 21 21 4 4 25 25 4 4 26 26 7 7 27 27 11 11 32 32 12 12 33 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 4 4 4 4 6 6 6 6 10 10 10 10 10 10 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 11 12 11 12 1 3 1 3 22 23 24 22 23 24 8 9 8 9 1 2 1 2 16 25 16 25 17 26 17 26 7 20 7 20 14 21 14 21 5 20 5 20 14 27 14 27 29 30 31 29 30 31 13 28 13 28 18 32 18 32 18 33 18 33 9 28 9 28 17 34 17 34 16 34 16 -34.3538 147.052 148.0518 -30.5424 16.2676 -163.3354 -166.2066 14.1903 -25.9427 -143.1445 94.1037 156.4331 39.2313 -83.5205 -179.7743 0.4826 -4.0499 176.207 7.7048 -172.6896 -167.8924 11.7131 -178.6327 2.4151 -0.0416 -178.9938 178.1403 -3.565 -0.5034 177.7913 -179.5798 0.307 0.1748 -179.9383 179.2882 -1.4718 -0.4475 178.7925 0.1781 -179.7093 -179.9078 0.2048 -0.2526 179.9621 179.833 0.0477 1.0231 121.4238 -119.4013 -179.0646 -58.6639 60.511 0.3785 -179.9724 -178.8452 0.8038 0.5677 -179.9845 179.5069 -1.0454 0.5332 179.7678 -177.7844 1.4501 -0.0254 -179.6713 179.7586 0.1127 -0.541 179.6263 -179.9829 0.1845 -0.011 179.8218 -179.2385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341046 0.000000 2.327774 2.376718 0.000000 2.868712 1.450677 3.737883 0.000000 3.004162 3.675124 1.395231 4.960292 0.000000 1.231955 1.426877 1.413168 2.510747 2.527103 0.000000 5.336381 6.009763 3.690958 7.341358 2.415987 4.940168 0.000000 4.362909 4.735489 2.416459 6.117987 1.394839 3.765670 1.394922 0.000000 2.908103 4.275527 2.416107 5.314564 1.394822 2.969339 2.789615 2.415878 0.000000 3.663088 1.471185 2.747247 2.498543 4.023091 2.520322 6.066444 4.725339 4.951138 0.000000 2.732095 2.416410 4.268391 1.368030 5.256704 2.907010 7.629790 6.554980 5.248224 3.669474 0.000000 4.126776 2.416172 4.763961 1.367912 6.083037 3.679454 8.421282 7.125831 6.585528 2.870046 2.415938 0.000000 5.282810 6.394564 4.184969 7.585175 2.789739 5.180296 1.394888 2.416036 2.415856 6.717913 7.623888 8.791073 0.000000 4.230660 5.654409 3.690751 6.686539 2.416051 4.363684 2.416006 2.789808 1.394857 6.243950 6.541329 7.969258 1.394835 0.000000 6.750243 7.214034 4.916545 8.602238 3.781959 6.255091 1.491385 2.500309 4.281000 7.054192 8.999946 9.593585 2.499834 3.781668 0.000000 3.983247 3.691001 5.655313 2.368257 6.638165 4.279528 9.003921 7.947157 6.548768 4.811338 1.394975 2.789769 8.938144 7.797338 10.386229 0.000000 5.042983 3.690726 6.038003 2.368079 7.309871 4.837476 9.683639 8.424084 7.662275 4.233179 2.789702 1.394850 9.952282 9.028686 10.904548 2.415975 0.000000 4.984904 4.184944 6.410958 2.734267 7.547474 5.078251 9.942239 8.783742 7.646462 5.037365 2.415962 2.415929 10.017520 8.953275 11.261720 1.394827 1.394828 0.000000 3.165295 2.536023 1.015653 3.978520 2.039124 2.082402 3.921137 2.532023 3.296743 2.374542 4.777248 4.770441 4.699560 4.453431 4.916549 6.133390 6.127972 6.706855 0.000000 4.869664 4.790080 2.652248 6.232264 2.156858 4.064556 2.154284 1.087832 3.402585 4.480673 6.876714 7.075858 3.401052 3.877637 2.705387 8.266542 8.432810 8.957967 2.325280 0.000000 2.270165 4.002243 2.705938 4.794801 2.186878 2.702699 3.871091 3.418858 1.083099 4.948334 4.495127 6.127743 3.372780 2.114165 5.362298 5.715866 7.072006 6.897369 3.705269 4.328026 0.000000 4.448515 2.134517 3.783332 2.590480 5.008191 3.409885 7.004339 5.697242 5.857176 1.094247 3.773679 2.587697 7.634499 7.135052 7.958681 4.698526 3.811867 4.713778 3.440967 5.432626 5.776110 0.000000 3.902904 2.120540 2.458882 3.319767 3.491012 2.701679 5.300781 4.015189 4.497570 1.094137 4.286670 3.879319 6.011639 5.674964 6.220634 5.514787 5.204309 5.896266 2.032384 3.753735 4.670330 1.747401 0.000000 4.076484 2.095624 2.989884 3.086185 4.298990 2.950507 6.228269 4.838735 5.378330 1.094011 4.357725 3.194950 7.016863 6.656171 7.103204 5.448473 4.571927 5.535418 2.352111 4.416694 5.473530 1.795087 1.787078 0.000000 2.248048 2.695991 3.977264 2.175390 4.725477 2.685411 7.019653 6.077130 4.480256 4.023962 1.082922 3.413632 6.856912 5.693503 8.442490 2.120295 3.869816 3.375897 4.674036 6.552906 3.628342 4.293545 4.407681 4.783417 0.000000 4.671304 2.674994 4.851739 2.165163 6.228566 4.007224 8.465277 7.111401 6.935868 2.613925 3.408847 1.084759 8.998413 8.318337 9.520771 3.873942 2.136177 3.387949 4.629571 6.896645 6.629069 2.259528 3.682121 2.642410 4.331677 0.000000 6.278235 7.466434 5.271676 8.632760 3.876453 6.243688 2.162255 3.405666 3.395862 7.786657 8.609771 9.856237 1.086775 2.146981 2.718875 9.896760 10.998235 11.016371 5.771224 4.304856 4.254128 8.685923 7.050404 8.090777 7.794426 10.079696 0.000000 4.655985 6.316597 4.567806 7.194075 3.400563 5.014990 3.399889 3.875863 2.154635 7.048025 6.850506 8.525112 2.153577 1.086065 4.651849 8.005672 9.478273 9.248981 5.410284 4.963693 2.423264 7.892214 6.531631 7.526543 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1S|2S|33 H 1S|2S|34 H 1S|2S 1.13244 0.85924 0.96961 0.84763 1.29951 1.05617 1.05676 0.41228 0.23064 0.36892 1.15915 0.83110 0.81179 0.74093 0.95716 0.96960 1.15671 0.13767 0.11307 0.40631 1.15904 0.83119 0.81489 0.74656 0.96573 0.98717 1.19683 0.13500 0.19082 0.49540 1.17435 0.81399 0.77055 0.25194 0.82338 0.95215 0.83106 -0.13226 -0.16474 0.17615 1.17434 0.81403 0.77035 0.24643 0.84659 0.94837 0.80751 -0.09655 -0.20107 0.17843 1.17442 0.81436 0.78714 0.15494 0.84652 0.85863 0.80783 0.14493 0.06385 0.14399 1.17437 0.81401 0.76163 0.33365 0.91220 0.92543 0.76323 -0.19732 -0.19531 0.18462 1.17425 0.81402 0.74156 0.54892 0.91827 0.92185 0.82868 0.16399 0.25229 0.27303 1.17427 0.81407 0.74917 0.53154 0.95312 0.91360 0.79258 0.10991 0.09908 0.23252 1.17420 0.81434 0.73235 0.72383 0.97265 0.79848 0.93867 0.25015 0.09827 0.20408 1.17430 0.81402 0.75528 0.50747 0.95703 0.92825 0.77274 0.09370 0.09223 0.21805 1.17427 0.81406 0.74923 0.51660 0.93028 0.94093 0.79872 0.02564 0.19779 0.25091 1.17433 0.81407 0.74920 0.53094 0.93432 0.91563 0.79458 0.21152 0.06946 0.25441 1.17439 0.81406 0.75649 0.51573 0.92496 0.94402 0.75150 -0.04429 0.14620 0.24274 1.17415 0.81429 0.72571 0.71669 0.90456 0.91969 0.93140 0.18034 0.21465 0.23544 1.17438 0.81409 0.75603 0.52441 0.92456 0.94016 0.75912 -0.03085 0.15362 0.23922 1.17438 0.81410 0.75498 0.51646 0.93438 0.92673 0.76438 0.08717 0.03107 0.23532 1.17437 0.81415 0.75478 0.51242 0.94241 0.91449 0.77392 0.13027 0.00100 0.23510 0.50241 0.17764 0.52086 0.25120 0.51369 0.19802 0.51267 0.22614 0.51489 0.23661 0.51739 0.24819 0.51314 0.20614 0.52075 0.22644 0.52080 0.24307 0.52109 0.25015 0.51458 0.26617 0.51222 0.24972 0.51389 0.25958 0.52064 0.24539 0.52099 0.24793 0.52043 0.24671 0.0841 -4.0781 -1.6372 4.3953 -93.2881 -92.5458 -113.1717 -0.4702 -0.6788 -4.4688 6.3805 7.1227 -13.5032 -0.4702 -0.6788 -4.4688 20.5692 8.6466 6.2288 10.7782 1.4291 -2.8147 1.2947 -1.9787 -5.4867 -2.0228 -7284.9275 -950.0467 -205.4156 -19.7866 42.4707 -38.6520 -17.1666 -7.5472 5.2491 -1375.8937 -1484.2693 -214.3576 -46.1579 -4.5968 -2.8841 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 0 224.17329999999987 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369563 0.000000 2.348053 2.363356 0.000000 2.903563 1.443018 3.702031 0.000000 2.968679 3.737643 1.425690 5.010430 0.000000 1.266413 1.421765 1.404589 2.502432 2.539727 0.000000 5.385301 6.096702 3.738768 7.430899 2.474202 5.000541 0.000000 4.367893 4.755150 2.423409 6.119842 1.423542 3.770277 1.411806 0.000000 2.892002 4.465015 2.509624 5.528279 1.418397 3.074202 2.862404 2.456098 0.000000 3.688378 1.479077 2.751526 2.500370 4.130694 2.519347 6.170323 4.770928 5.178411 0.000000 2.828869 2.510551 4.422506 1.422176 5.529616 3.037103 8.003744 6.806543 5.702200 3.766768 0.000000 4.251041 2.465388 4.714546 1.422843 6.093789 3.716544 8.417164 7.052631 6.763977 2.892988 2.450301 0.000000 5.328119 6.554663 4.256540 7.776828 2.833520 5.277441 1.420307 2.433558 2.464053 6.903633 8.110528 8.903133 0.000000 4.257922 5.858610 3.772097 6.940230 2.435582 4.480420 2.452566 2.800275 1.412180 6.476150 7.077630 8.167122 1.410607 0.000000 6.827511 7.278404 4.971167 8.658025 3.868062 6.318228 1.519771 2.550837 4.382171 7.120929 9.352165 9.529951 2.554675 3.848579 0.000000 4.135225 3.789331 5.800400 2.451703 6.909446 4.421895 9.382284 8.188087 7.026632 4.899091 1.411200 2.812270 9.456163 8.379302 10.733189 0.000000 5.213269 3.766158 6.030256 2.462032 7.371287 4.916959 9.739882 8.397333 7.912928 4.272078 2.829606 1.411152 10.144945 9.317493 10.891811 2.434973 0.000000 5.177592 4.293466 6.498594 2.851349 7.734490 5.212834 10.183059 8.909647 8.037677 5.117852 2.461157 2.450643 10.403451 9.422101 11.449669 1.413608 1.412613 0.000000 3.228761 2.490069 1.020494 3.886410 2.068049 2.086328 3.919011 2.508586 3.375396 2.327708 4.867933 4.644452 4.728350 4.503129 4.911088 6.198189 6.030659 6.705062 0.000000 4.870632 4.720230 2.621072 6.124488 2.185361 4.023304 2.169547 1.099517 3.449760 4.415673 7.007942 6.880622 3.429153 3.899788 2.746671 8.370010 8.268883 8.941422 2.254058 0.000000 2.183010 4.194850 2.761808 5.036972 2.174661 2.788286 3.952690 3.442931 1.090441 5.171979 4.972300 6.351771 3.457279 2.190789 5.472426 6.232989 7.379680 7.339444 3.757379 4.347723 0.000000 4.422466 2.111133 3.810894 2.570348 5.182854 3.386736 7.217691 5.828367 6.169365 1.100864 3.805960 2.603969 7.943896 7.482954 8.136758 4.725737 3.832850 4.751507 3.418896 5.439002 6.077401 0.000000 3.872519 2.127273 2.551262 3.349294 3.742338 2.695142 5.583373 4.234438 4.843625 1.104093 4.432599 3.934103 6.361377 6.042011 6.475679 5.660829 5.283987 6.029215 2.099101 3.860393 4.978285 1.774282 0.000000 4.252789 2.174390 2.978698 3.093605 4.299555 3.040430 6.130432 4.724556 5.485397 1.110763 4.465229 3.162043 7.003012 6.720729 6.943422 5.517715 4.540448 5.565244 2.276131 4.198056 5.605202 1.786800 1.806293 0.000000 2.204300 2.744796 4.162621 2.176194 5.064944 2.777494 7.510258 6.421499 5.014247 4.111588 1.089986 3.437799 7.461766 6.336905 8.925296 2.179398 3.919540 3.449203 4.802099 6.776415 4.182752 4.325231 4.555708 4.892846 0.000000 4.775064 2.689128 4.709761 2.190593 6.117319 3.994082 8.283734 6.887909 6.982229 2.590811 3.448237 1.095110 8.931222 8.352517 9.263540 3.906809 2.165361 3.434285 4.406180 6.553284 6.731789 2.275924 3.678576 2.531813 4.350847 0.000000 6.342938 7.647455 5.352950 8.857311 3.930021 6.358045 2.182087 3.429567 3.453802 7.989195 9.146662 9.993196 1.096530 2.179651 2.760284 10.478088 11.224968 11.455056 5.803708 4.337222 4.360819 9.025436 7.418933 8.075027 8.458486 10.023347 0.000000 4.693384 6.571059 4.665798 7.525264 3.425084 5.161180 3.443828 3.896325 2.164281 7.329516 7.472371 8.809478 2.172863 1.096054 4.725769 8.701771 9.872163 9.834526 5.479244 4.995839 2.511711 8.300172 6.932263 7.640669 6.633749 9.097578 2.505489 0.000000 7.020752 7.108075 4.929694 8.510927 4.082785 6.328614 2.184646 2.660898 4.899732 6.745638 9.350771 9.252116 3.476660 4.636745 1.103819 10.721533 10.640242 11.320865 4.643821 2.390929 5.968210 7.722253 6.102995 6.455228 9.039779 8.869089 3.832418 5.604797 0.000000 7.406111 7.985283 5.663333 9.317155 4.519879 6.976952 2.178538 3.290112 4.889985 7.906080 9.989885 10.164026 2.868582 4.200951 1.106105 11.341723 11.499587 12.049310 5.630559 3.528654 5.958244 8.952721 7.354481 7.645715 9.564423 9.892941 2.804385 4.958186 1.784765 0.000000 7.435521 7.929012 5.647850 9.328711 4.513050 6.964366 2.179417 3.279316 4.893848 7.736985 9.971087 10.255219 2.881789 4.211775 1.106255 11.371391 11.623202 12.143238 5.628887 3.508129 5.967968 8.705869 6.979036 7.659841 9.481534 10.016969 2.827895 4.974926 1.784722 1.779104 0.000000 4.574418 4.670924 6.502392 3.438222 7.485519 5.098752 9.941686 8.827892 7.411659 5.858700 2.164546 3.908162 9.873169 8.700613 11.349057 1.095928 3.431028 2.178376 7.012522 9.113781 6.513660 5.713240 6.535519 6.530622 2.496586 5.002691 10.850846 8.893622 11.423626 11.941351 11.949686 0.000000 6.232529 4.634002 6.859789 3.449028 8.227991 5.847161 10.530717 9.165510 8.857077 4.903505 3.925448 2.169728 11.018984 10.256221 11.608723 3.433189 1.095918 2.180762 6.741351 8.941385 8.377416 4.360488 5.944539 5.007089 5.015347 2.479018 12.103443 10.850931 11.280552 12.199983 12.368329 4.344352 0.000000 6.178815 5.388653 7.583570 3.946605 8.802005 6.286818 11.253170 9.990469 9.054804 6.179042 3.452721 3.444675 11.440483 10.424982 12.529180 2.184324 2.182765 1.095260 7.794393 10.028914 8.313774 5.748068 7.094405 6.597648 4.353795 4.338086 12.481756 10.789611 12.405535 13.112422 13.228385 2.516954 2.520016 0.000000 1.3580520 0.1639704 0.1485764 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= 202 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8458 LenP2D= 27357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.99D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.514360249895 -764.438766088579 0.075594161316 -764.762033028224 -0.323266939645 -764.785303958423 -0.023270930199 -764.894875282794 -0.109571324372 -764.904430594680 -0.009555311886 -764.905352677094 -0.000922082414 -764.905494817992 -0.000142140898 -764.905501263129 -0.000006445137 -764.905568073867 -0.000066810738 -764.905567938879 0.000000134988 -764.905568450667 -0.000000511787 -764.905568525650 -0.000000074983 -764.905568548301 -0.000000022652 -764.905568550496 -0.000000002195 -764.905568550563 -0.000000000067 -764.905568550567 -0.000000000004 -764.905568551 17 7.621452421439e+02 -4.196277297807e+03 1.461301901077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30817896e-02 -1.60444237e+00 -6.44119197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002667376 0.041980649 0.012521218 -0.004897189 0.003558380 -0.007175465 0.014096839 -0.019858846 -0.000070162 -0.066929076 -0.019711063 0.009326148 0.012402702 0.011143739 0.007609369 0.001858459 -0.038570026 -0.012573630 -0.006535926 -0.005805409 -0.002752522 -0.000093528 -0.007399908 0.001561910 -0.000700976 0.025383618 -0.006631645 -0.003408072 0.003673932 0.002826855 0.014219329 0.040574362 -0.014663810 0.031053864 -0.018926183 0.005965037 -0.008375900 0.011132221 -0.001446856 -0.000694982 0.001936180 -0.000624000 -0.005731924 -0.005422403 -0.003633105 0.002742486 0.008734445 -0.001787289 0.010753454 -0.006812383 0.000260752 0.015460796 0.005286398 0.000555476 0.000967885 -0.004438374 -0.001021465 0.000248689 -0.007278994 0.000582585 0.008391247 -0.002385742 0.004050399 0.005258185 0.000394766 0.000657172 -0.005760031 -0.000209489 -0.003481486 0.000242961 -0.012797467 0.002673786 -0.007242667 -0.002467817 0.003443752 -0.004438941 -0.004866071 0.001467464 -0.006874913 0.000302117 -0.001115675 0.000481504 0.006370458 -0.000745114 -0.000018870 -0.006911419 0.000003749 -0.005635477 -0.003238334 0.005887332 -0.005381673 0.002408899 -0.001142988 0.000532218 0.006068023 -0.001264554 0.005021771 -0.004052278 0.000763253 0.006320379 0.002204019 -0.000026494 0.066929076 0.012338975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.928220484475 -764.928229218505 -0.000008734030 -764.928229216743 0.000000001762 -764.928229221219 -0.000000004476 -764.928229222194 -0.000000000975 -764.928229222354 -0.000000000160 -764.928229222337 0.000000000017 -764.928229222 7 7.610089804393e+02 -4.155412320493e+03 1.441521000167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732945 -14.046637 -14.041942 -10.032520 -9.952285 -9.951022 -9.949790 -9.915267 -9.907013 -9.906308 -9.903743 -9.902056 -9.900828 -9.900008 -9.896088 -9.894324 -9.893158 -9.891150 -0.964778 -0.875859 -0.857068 -0.773394 -0.764855 -0.697813 -0.685345 -0.678155 -0.669778 -0.648048 -0.619132 -0.587770 -0.555907 -0.547746 -0.535434 -0.503217 -0.497022 -0.467002 -0.461270 -0.436810 -0.431155 -0.423435 -0.408321 -0.397032 -0.392681 -0.379507 -0.377488 -0.373000 -0.369749 -0.366146 -0.363399 -0.352229 -0.339258 -0.329082 -0.317882 -0.313865 -0.310783 -0.301364 -0.297137 -0.268325 -0.249944 -0.224382 -0.215913 -0.211854 -0.196873 -0.184715 -0.045530 -0.034226 -0.030376 -0.025355 0.013103 0.041751 0.065992 0.085011 0.092275 0.099476 0.100602 0.105157 0.106980 0.123364 0.135858 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1.468981 1.491177 1.534291 1.724084 22.283750 22.328970 22.416791 22.532358 22.552759 22.557676 22.561635 22.571367 22.632466 22.636281 22.658543 22.680528 22.703170 22.775236 22.787297 31.496463 31.542697 41.562282 29.117240 22.046609 22.044718 15.959665 15.957142 15.957566 15.957202 15.956564 15.954778 15.955883 15.953921 15.955777 15.956150 15.955638 15.954469 15.955087 15.956129 15.954410 2.310611 2.189252 1.921003 1.515941 1.551572 1.559405 1.597164 1.592895 1.656143 1.647467 1.487289 1.658175 1.408602 1.488069 1.580605 1.580460 1.405621 1.280227 1.377215 1.262841 1.194851 1.371569 1.307748 1.194021 1.425291 1.211162 1.267052 1.255593 1.103730 1.220992 1.516355 1.882709 1.198670 1.134252 1.247971 1.350226 1.443390 1.377756 1.413525 1.336372 1.573540 1.226112 1.217684 2.207260 1.690878 1.516275 1.640220 1.395767 1.403662 1.538283 2.089776 1.279108 1.601038 1.365054 1.272803 1.630014 1.085177 1.459621 1.464629 1.413829 1.350754 1.157167 1.163560 1.656855 1.217621 1.229072 1.577743 1.156386 1.459066 1.329611 0.974035 1.352844 1.660035 1.224163 1.284038 1.441051 1.215124 1.477281 1.497822 1.352499 1.243405 1.870628 1.586083 1.316070 1.511886 1.392625 1.666454 1.508657 1.514717 1.740083 1.578206 1.770464 1.445637 1.487472 1.814843 1.638964 1.830680 1.624590 1.856525 2.043584 1.464075 1.702550 1.604701 1.894402 1.762392 1.851700 1.851831 1.816784 1.625002 1.983283 1.920747 2.172564 2.109959 2.074402 1.723609 1.718581 2.198525 1.646181 1.738811 2.334901 2.655460 2.543302 2.057566 2.261364 2.219440 2.297668 3.153951 3.194131 2.081440 2.193167 2.109379 1.950126 2.163030 2.348856 2.439132 2.968047 2.492505 2.521541 2.744070 2.587703 2.809746 2.870818 2.897466 2.744315 2.851135 2.956678 2.953219 2.797979 2.907763 2.792690 2.869081 2.886117 2.977250 3.015526 3.000004 2.727288 2.543832 2.740813 2.750534 2.698663 2.792775 2.616664 2.793552 2.584186 2.593353 2.857821 2.542749 2.769882 2.741554 2.833063 2.824717 3.675587 3.186338 3.019787 4.081718 5.039016 57.409605 57.409418 57.394785 57.394610 57.409363 57.411356 57.405756 57.407191 57.395406 57.391529 57.389967 57.396533 57.395354 57.381303 57.382382 80.070907 80.071067 105.845627 7.610089804393D+02 PT5739.300S 2017-08-31T06:05:20.000+02:00 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233187 -0.283493 -0.522636 0.503429 0.511579 0.203389 0.523488 -0.636844 -0.369858 -0.707030 -0.313072 -0.398443 -0.448460 -0.225793 -0.816930 -0.254736 -0.238966 -0.252893 0.319944 0.227945 0.288289 0.261193 0.248495 0.234425 0.280717 0.252813 0.236133 0.228755 0.219252 0.238054 0.226522 0.233971 0.231081 0.232866 0.00000 -9.95102 -9.94979 -9.91527 -9.90701 -9.90631 -9.90374 -9.90206 -9.90083 -9.90001 -9.89609 -9.89432 -9.89316 -9.89115 -0.96478 -0.87586 -0.85707 -0.77339 -0.76486 -0.69781 -0.68535 -0.67815 -0.66978 -0.64805 -0.61913 -0.58777 -0.55591 -0.54775 -0.53543 -0.50322 -0.49702 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73294 -14.04664 -14.04194 -10.03252 -9.95229 -9.95102 -9.94979 -9.91527 -9.90701 -9.90631 -9.90374 -9.90206 -9.90083 -9.90001 -9.89609 -9.89432 -9.89316 -9.89115 -0.96478 -0.87586 -0.85707 -0.77339 -0.76486 -0.69781 -0.68535 -0.67815 -0.66978 -0.64805 -0.61913 -0.58777 -0.55591 -0.54775 -0.53543 -0.50322 -0.49702 -0.46700 -0.46127 -0.43681 -0.43115 -0.42343 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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 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 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 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13249 0.85922 0.96943 0.86382 1.29801 1.01589 1.07640 0.44089 0.22339 0.40907 1.15913 0.83113 0.81033 0.73765 0.94966 0.95545 1.18297 0.12548 0.08468 0.43402 1.15910 0.83116 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0.92520 0.19282 0.21087 0.23107 1.17442 0.81412 0.75551 0.53344 0.90746 0.92581 0.76973 -0.01283 0.13690 0.22050 1.17441 0.81414 0.75447 0.52864 0.91246 0.91475 0.77764 0.06941 0.04834 0.23319 1.17441 0.81418 0.75409 0.52938 0.92777 0.89843 0.78157 0.14403 0.00554 0.22217 0.49936 0.17367 0.51683 0.26744 0.50597 0.18505 0.50957 0.22267 0.51085 0.23710 0.51097 0.26432 0.50762 0.19722 0.51828 0.24406 0.51587 0.25465 0.51614 0.26115 0.51193 0.26898 0.50787 0.26043 0.50783 0.26065 0.51593 0.25837 0.51642 0.25997 0.51589 0.25583 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288614 -0.270505 -0.517657 0.421265 0.499317 0.253368 0.498085 -0.659978 -0.360685 -0.711265 -0.318748 -0.373510 -0.391221 -0.207804 -0.809082 -0.225068 -0.227446 -0.251569 0.326964 0.215735 0.308980 0.267765 0.252047 0.224710 0.295159 0.237664 0.229481 0.222709 0.219091 0.231703 0.231518 0.225703 0.223608 0.228281 0.00000 -2.04332530e-01 -1.76014051e+00 -1.77258389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5194 -4.4738 -0.4505 4.5264 -92.0490 -94.7584 -111.9503 -0.2202 0.2847 -1.1776 7.5369 4.8275 -12.3644 -0.2202 0.2847 -1.1776 -2.7628 -2.6066 25.9448 8.1107 3.9550 26.3444 5.5775 -3.4651 4.8098 -5.5706 -7566.5115 -991.6372 -208.0206 34.7507 89.2867 -31.6009 -5.9685 -2.1807 11.2018 -1441.6823 -1553.1586 -218.4175 -38.6041 -2.2389 -1.2380 0 -764.9282292 7.996E-9 8.3E-6 5.6035044,3.5891011,-9.1926054,-0.1636832,0.2116478,-0.875484 C01 [X(C15H16N2O1)] -0.2043325 -1.7601405 -0.1772584 @ -0.000000762 0.000001426 0.000001229 -0.000000750 0.000000712 -0.000000307 -0.000001218 -0.000000818 -0.000000109 0.000000564 0.000002240 -0.000000126 0.000014748 0.000023393 -0.000014125 -0.000000574 -0.000000408 0.000001083 0.000032548 -0.000033049 0.000017349 -0.000023780 -0.000006867 0.000001421 0.000011058 -0.000015322 0.000002155 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AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000157083 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26174.inp" -scrdir="/scratch/" chk=000157083-Freq.chk nprocshared=8 mem=21GB #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 000157083 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000033 0.000010 0.024698 0.007530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.051043e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.9541289919 212 496 212 64 64 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 34 34 34 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 0 224.17329999999987 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369562 0.000000 2.348053 2.363356 0.000000 2.903563 1.443018 3.702031 0.000000 2.968680 3.737643 1.425690 5.010430 0.000000 1.266413 1.421765 1.404590 2.502432 2.539728 0.000000 5.385301 6.096702 3.738768 7.430899 2.474202 5.000541 0.000000 4.367893 4.755150 2.423409 6.119842 1.423542 3.770277 1.411806 0.000000 2.892003 4.465014 2.509623 5.528279 1.418396 3.074202 2.862403 2.456098 0.000000 3.688379 1.479077 2.751526 2.500370 4.130695 2.519347 6.170323 4.770928 5.178411 0.000000 2.828868 2.510551 4.422505 1.422175 5.529615 3.037102 8.003744 6.806543 5.702199 3.766768 0.000000 4.251041 2.465388 4.714547 1.422843 6.093790 3.716544 8.417164 7.052631 6.763977 2.892988 2.450301 0.000000 5.328120 6.554663 4.256539 7.776828 2.833520 5.277441 1.420307 2.433558 2.464053 6.903634 8.110528 8.903133 0.000000 4.257922 5.858609 3.772097 6.940229 2.435582 4.480420 2.452566 2.800275 1.412179 6.476150 7.077629 8.167122 1.410608 0.000000 6.827512 7.278404 4.971167 8.658025 3.868062 6.318228 1.519771 2.550837 4.382171 7.120929 9.352164 9.529951 2.554675 3.848579 0.000000 4.135226 3.789332 5.800400 2.451703 6.909446 4.421896 9.382284 8.188088 7.026632 4.899091 1.411200 2.812269 9.456164 8.379302 10.733190 0.000000 5.213268 3.766158 6.030256 2.462033 7.371288 4.916959 9.739882 8.397334 7.912928 4.272079 2.829606 1.411152 10.144945 9.317492 10.891811 2.434972 0.000000 5.177592 4.293467 6.498594 2.851350 7.734490 5.212834 10.183060 8.909647 8.037677 5.117853 2.461158 2.450642 10.403451 9.422101 11.449669 1.413607 1.412613 0.000000 3.228761 2.490069 1.020494 3.886410 2.068049 2.086328 3.919011 2.508586 3.375396 2.327707 4.867932 4.644452 4.728350 4.503129 4.911088 6.198189 6.030659 6.705062 0.000000 4.870632 4.720229 2.621071 6.124488 2.185361 4.023304 2.169547 1.099516 3.449759 4.415673 7.007942 6.880622 3.429152 3.899788 2.746671 8.370010 8.268883 8.941422 2.254058 0.000000 2.183010 4.194849 2.761808 5.036971 2.174661 2.788285 3.952690 3.442932 1.090442 5.171979 4.972299 6.351771 3.457279 2.190789 5.472426 6.232990 7.379680 7.339444 3.757379 4.347722 0.000000 4.422465 2.111133 3.810894 2.570348 5.182854 3.386736 7.217691 5.828367 6.169365 1.100864 3.805960 2.603968 7.943896 7.482954 8.136758 4.725736 3.832850 4.751506 3.418895 5.439002 6.077400 0.000000 3.872519 2.127272 2.551262 3.349294 3.742338 2.695142 5.583373 4.234438 4.843624 1.104093 4.432599 3.934103 6.361377 6.042011 6.475679 5.660829 5.283987 6.029215 2.099100 3.860393 4.978284 1.774282 0.000000 4.252790 2.174390 2.978699 3.093606 4.299556 3.040431 6.130432 4.724556 5.485397 1.110762 4.465229 3.162043 7.003012 6.720730 6.943422 5.517715 4.540448 5.565244 2.276131 4.198056 5.605202 1.786800 1.806294 0.000000 2.204299 2.744796 4.162621 2.176193 5.064944 2.777494 7.510258 6.421499 5.014247 4.111588 1.089986 3.437799 7.461766 6.336904 8.925296 2.179398 3.919540 3.449203 4.802099 6.776415 4.182751 4.325230 4.555708 4.892846 0.000000 4.775064 2.689128 4.709762 2.190593 6.117320 3.994082 8.283734 6.887910 6.982229 2.590811 3.448236 1.095110 8.931222 8.352517 9.263541 3.906808 2.165361 3.434285 4.406181 6.553284 6.731789 2.275924 3.678577 2.531813 4.350847 0.000000 6.342938 7.647454 5.352949 8.857311 3.930020 6.358045 2.182086 3.429567 3.453802 7.989194 9.146661 9.993196 1.096529 2.179652 2.760284 10.478089 11.224968 11.455055 5.803707 4.337221 4.360820 9.025436 7.418932 8.075027 8.458486 10.023347 0.000000 4.693384 6.571058 4.665797 7.525264 3.425083 5.161180 3.443827 3.896325 2.164281 7.329516 7.472371 8.809477 2.172863 1.096053 4.725769 8.701771 9.872163 9.834525 5.479243 4.995839 2.511711 8.300172 6.932262 7.640669 6.633749 9.097578 2.505489 0.000000 7.020752 7.108075 4.929693 8.510927 4.082785 6.328614 2.184646 2.660898 4.899732 6.745637 9.350771 9.252116 3.476660 4.636745 1.103819 10.721533 10.640242 11.320865 4.643821 2.390929 5.968210 7.722253 6.102995 6.455228 9.039779 8.869089 3.832418 5.604797 0.000000 7.406111 7.985282 5.663333 9.317155 4.519879 6.976953 2.178538 3.290112 4.889985 7.906080 9.989885 10.164026 2.868582 4.200952 1.106105 11.341723 11.499587 12.049310 5.630559 3.528655 5.958245 8.952721 7.354481 7.645715 9.564423 9.892942 2.804385 4.958186 1.784765 0.000000 7.435521 7.929012 5.647850 9.328710 4.513050 6.964366 2.179417 3.279315 4.893847 7.736985 9.971086 10.255219 2.881788 4.211776 1.106255 11.371391 11.623202 12.143238 5.628886 3.508129 5.967968 8.705869 6.979036 7.659841 9.481534 10.016969 2.827894 4.974925 1.784723 1.779104 0.000000 4.574418 4.670924 6.502392 3.438221 7.485519 5.098752 9.941686 8.827892 7.411659 5.858700 2.164546 3.908161 9.873169 8.700613 11.349057 1.095928 3.431027 2.178376 7.012522 9.113780 6.513659 5.713239 6.535518 6.530622 2.496586 5.002690 10.850846 8.893622 11.423625 11.941351 11.949686 0.000000 6.232529 4.634002 6.859790 3.449029 8.227991 5.847161 10.530717 9.165510 8.857077 4.903506 3.925448 2.169728 11.018985 10.256221 11.608723 3.433188 1.095917 2.180762 6.741351 8.941385 8.377415 4.360488 5.944540 5.007089 5.015347 2.479018 12.103442 10.850931 11.280552 12.199983 12.368328 4.344352 0.000000 6.178814 5.388653 7.583570 3.946605 8.802005 6.286818 11.253170 9.990469 9.054804 6.179043 3.452721 3.444674 11.440483 10.424982 12.529180 2.184323 2.182765 1.095260 7.794393 10.028913 8.313773 5.748067 7.094405 6.597648 4.353795 4.338086 12.481755 10.789611 12.405535 13.112422 13.228385 2.516954 2.520016 0.000000 C15H16N2O 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 0 224.17329999999987 AuxInfo=1/0/N:15,10,18,16,17,14,13,9,11,12,8,7,5,4,6,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34O1NNC3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;;s5s7;s5;s2;s4;s4;s7;s9s13;s7;s11;s12;s16s17;s3;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3580521 0.1639704 0.1485764 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= 9870 NPrTT= 50512 LenC2= 8458 LenP2D= 27357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.99D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.556523441657 -764.410185257529 0.146338184127 -764.791718800952 -0.381533543423 -764.845834449736 -0.054115648783 -764.910829353334 -0.064994903598 -764.927131951859 -0.016302598525 -764.928058445722 -0.000926493863 -764.928182227381 -0.000123781658 -764.928188938390 -0.000006711009 -764.928228176603 -0.000039238214 -764.928227412181 0.000000764423 -764.928228607000 -0.000001194819 -764.928228618833 -0.000000011833 -764.928228660535 -0.000000041701 -764.928228663519 -0.000000002985 -764.928228663498 0.000000000021 -764.928228663538 -0.000000000040 -764.928228664 17 7.610089848598e+02 -4.155412341806e+03 1.441520999290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736161. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.72D+02 1.69D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.12D+02 2.37D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.47D-01 6.93D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.54D-04 9.06D-04. 68 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.33D-08 1.36D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.91D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 7.92D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.763 -2.848 180.524 -6.640 -7.631 85.488 479.981 -4.628 387.761 -16.711 -23.450 134.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.500S 2017-08-31T06:09:46.000+02:00 -18.73295 -14.04664 -14.04194 -10.03252 -9.95228 -9.95102 -9.94979 -9.91527 -9.90701 -9.90631 -9.90374 -9.90206 -9.90083 -9.90001 -9.89609 -9.89432 -9.89316 -9.89115 -0.96478 -0.87586 -0.85707 -0.77339 -0.76486 -0.69781 -0.68535 -0.67816 -0.66978 -0.64805 -0.61913 -0.58777 -0.55591 -0.54775 -0.53543 -0.50322 -0.49702 -0.46700 -0.46127 -0.43681 -0.43115 -0.42343 -0.40832 -0.39703 -0.39268 -0.37951 -0.37749 -0.37300 -0.36975 -0.36615 -0.36340 -0.35223 -0.33926 -0.32908 -0.31788 -0.31386 -0.31078 -0.30136 -0.29714 -0.26833 -0.24994 -0.22438 -0.21591 -0.21185 -0.19687 -0.18472 -0.04553 -0.03423 -0.03038 -0.02536 0.01310 0.04175 0.06599 0.08501 0.09227 0.09948 0.10060 0.10516 0.10698 0.12336 0.13586 0.14264 0.14443 0.14514 0.14804 0.15114 0.16152 0.16250 0.17247 0.17524 0.17981 0.19380 0.19986 0.21470 0.21574 0.22781 0.23293 0.24142 0.24916 0.25448 0.26004 0.26738 0.27193 0.28441 0.28803 0.29082 0.29361 0.29733 0.31329 0.31680 0.33071 0.33772 0.34308 0.35035 0.35547 0.35700 0.36215 0.36511 0.36893 0.37272 0.38069 0.38469 0.39264 0.39976 0.40388 0.40941 0.41451 0.41817 0.42206 0.42550 0.42832 0.44204 0.44349 0.45466 0.46553 0.47238 0.47893 0.49302 0.49419 0.50910 0.51750 0.55143 0.57707 0.59819 0.60200 0.61566 0.62492 0.62964 0.63868 0.64494 0.65313 0.65924 0.67355 0.69508 0.70860 0.71523 0.75305 0.78669 0.80953 0.83625 0.85666 0.87489 0.89786 0.90634 0.90980 0.93001 0.93631 0.94905 0.96360 0.97849 0.98901 1.01285 1.01853 1.03638 1.04281 1.05180 1.06593 1.07973 1.09036 1.09473 1.10823 1.13932 1.15640 1.17494 1.20904 1.24716 1.27242 1.29750 1.31474 1.32363 1.36423 1.41690 1.46898 1.49118 1.53429 1.72408 22.28375 22.32897 22.41679 22.53236 22.55276 22.55768 22.56164 22.57137 22.63247 22.63628 22.65854 22.68053 22.70317 22.77524 22.78730 31.49646 31.54270 41.56228 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288614 -0.270504 -0.517649 0.421251 0.499331 0.253370 0.498106 -0.659982 -0.360695 -0.711256 -0.318730 -0.373527 -0.391236 -0.207819 -0.809086 -0.225074 -0.227440 -0.251569 0.326964 0.215742 0.308982 0.267764 0.252046 0.224707 0.295155 0.237668 0.229481 0.222713 0.219092 0.231702 0.231516 0.225701 0.223607 0.228282 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 O N N C C C C C C C C C C C C C C C -0.288614 -0.270504 -0.190685 0.421251 0.499331 0.253370 0.498106 -0.444240 -0.051713 0.033261 -0.023575 -0.135859 -0.161754 0.014894 -0.126775 0.000628 -0.003833 -0.023287 0.00000 -2.10311325e-01 1.75693043e+00 2.00441163e-01 3.04762630e+02 -2.84837445e+00 1.80523992e+02 -6.63986037e+00 -7.63080726e+00 8.54884313e+01 -5.3016 -0.0006 -0.0004 0.0004 3.1912 9.1085 18.3481 32.9197 35.3857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4299 32.9129 35.3677 53.6408 67.7058 92.8434 143.7301 189.4128 210.8129 222.1633 227.2649 230.7791 303.4749 313.3597 357.8262 388.2838 402.2848 413.6779 441.6213 508.5061 515.4236 527.7314 553.6260 599.4558 609.7771 615.5514 652.0559 695.7630 699.4922 702.5857 731.5600 765.5257 801.8574 820.9972 833.9839 866.4090 889.1915 906.9476 917.9603 959.7335 966.4068 983.0199 985.1610 989.3575 992.7261 1012.6089 1030.9925 1046.3566 1084.8715 1095.6248 1099.4058 1112.1237 1137.8886 1173.1205 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