Gaussian 09 GINC-KIMIK2026 CBGUSER 000286701 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20179.inp" -scrdir="/scratch/" chk=000286701.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 10 4 7 23 4 10 24 5 22 6 11 9 12 8 14 10 16 13 17 15 25 18 26 15 27 19 28 29 20 30 21 31 21 32 20 33 34 35 1.2204 1.4924 1.4066 1.0205 1.4841 1.4075 1.0205 1.5235 1.1367 1.4367 1.3784 1.4224 1.4328 1.414 1.4165 1.4759 1.4062 1.4304 1.4323 1.4219 1.0917 1.3721 1.0907 1.3717 1.0902 1.389 1.0864 1.0895 1.3905 1.095 1.371 1.0895 1.4251 1.0903 1.4058 1.0915 1.087 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 4 4 10 2 2 2 3 3 5 4 4 6 5 5 9 2 2 8 7 7 10 6 6 13 1 1 3 5 5 15 6 6 18 9 9 15 7 7 19 11 11 13 8 8 20 9 9 21 12 12 21 14 14 20 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 23 23 10 24 24 3 5 22 5 22 22 6 11 11 9 12 12 8 14 14 10 16 16 13 17 17 3 8 8 15 25 25 18 26 26 15 27 27 19 28 28 13 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 120.1079 115.8931 117.6111 123.6496 117.4335 118.8986 113.2371 110.5432 104.9635 110.716 106.9194 110.2289 122.4894 117.3164 120.1932 118.4427 123.3324 118.2249 120.9449 119.1235 119.8752 120.9831 119.4934 119.377 119.8779 119.6805 120.4416 118.1389 125.764 116.0373 121.0139 120.8881 118.098 120.9263 119.4436 119.624 120.4045 118.72 120.8754 119.2553 120.202 120.5228 120.0656 118.8216 121.1128 120.4145 118.5859 120.9926 120.5597 118.5696 120.8705 120.6138 120.6602 118.7254 121.0606 119.5914 119.3478 119.7819 120.3192 119.8964 119.9932 121.118 118.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 23 23 23 4 4 23 23 10 10 10 24 24 24 4 4 24 24 2 2 3 3 22 22 4 4 11 11 4 4 6 6 5 5 12 12 5 5 9 9 2 2 14 14 2 2 8 8 7 7 16 16 7 7 10 10 6 6 17 17 6 6 13 13 5 5 25 25 6 6 26 26 9 9 27 27 7 7 28 28 8 8 30 30 9 9 31 31 12 12 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 3 5 22 3 5 22 8 14 8 14 2 5 22 2 5 22 1 8 1 8 6 11 6 11 6 11 9 12 9 12 15 25 15 25 13 17 13 17 18 26 18 26 10 16 10 16 19 28 19 28 1 3 1 3 20 30 20 30 15 27 15 27 21 31 21 31 13 29 13 29 21 32 21 32 11 29 11 29 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 21.7925 146.683 -94.4767 -129.4917 -4.6012 114.239 -5.5579 171.7082 145.2471 -37.4867 -23.9454 -148.7425 91.1623 154.4792 29.6822 -90.4131 -173.724 8.9259 7.8731 -169.4771 -64.4577 115.1719 61.8539 -118.5165 179.9504 -0.42 179.0965 -0.9633 -0.5228 179.4175 -179.4358 0.4726 0.2028 -179.8888 0.476 -179.6255 -179.4674 0.4312 179.7216 -1.1697 -0.338 178.7707 -11.2291 173.1972 171.5251 -4.0486 -173.8317 4.5554 3.4643 -178.1487 -167.5476 9.5725 8.0312 -174.8487 1.9545 -178.9981 -173.6909 5.3565 -0.1101 179.8012 179.9922 -0.0965 -0.1882 179.9217 179.7097 -0.1803 0.1763 -179.8724 -179.7346 0.2168 -0.005 179.7069 -179.1121 0.5997 -0.2212 179.8285 179.8694 -0.0808 -0.786 179.055 -179.1677 0.6732 0.7175 -179.8514 -178.3067 1.1244 -0.1608 -179.933 179.7266 -0.0455 0.2605 -179.9624 -179.4569 0.3203 -1.3145 179.2519 178.8441 -0.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10685 LenP2D= 34891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00668 0.00763 0.00950 0.01297 0.01392 0.01596 0.01697 0.01705 0.01722 0.01801 0.01835 0.01934 0.01972 0.01993 0.02008 0.02054 0.02062 0.02091 0.02099 0.02103 0.02120 0.02133 0.02148 0.02163 0.02180 0.02249 0.02274 0.02500 0.04165 0.05150 0.06096 0.07119 0.13875 0.14684 0.15466 0.15954 0.15996 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16007 0.16029 0.16950 0.18926 0.21576 0.22004 0.22011 0.22085 0.22509 0.22610 0.23358 0.23710 0.24543 0.24551 0.24934 0.25810 0.26303 0.29760 0.30454 0.30720 0.31911 0.34245 0.34563 0.34637 0.34700 0.34782 0.34789 0.34837 0.34875 0.34896 0.35009 0.35188 0.35393 0.36613 0.37855 0.38730 0.39058 0.39727 0.39807 0.40907 0.41282 0.41733 0.42540 0.43544 0.44272 0.44394 0.44863 0.46200 0.47428 0.48052 0.48638 0.48954 0.49830 0.53404 0.84063 RFO step: Lambda=-4.04702003D-07. 1 2 3 0.00160127 0.00000132 0.00000000 0.00000125 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.40028 2.78713 2.64192 1.92720 2.79943 2.64272 1.93278 2.88473 2.11309 2.73649 2.64630 2.74515 2.71647 2.70621 2.68763 2.82112 2.67354 2.71035 2.71093 2.69841 2.07301 2.63983 2.06361 2.63450 2.07219 2.66115 2.07262 2.06881 2.66099 2.06984 2.63665 2.07227 2.70295 2.07006 2.68263 2.07143 2.06809 2.07001 2.07634 2.04151 2.08698 2.14029 2.06410 2.03993 1.87898 1.95983 1.90151 1.96215 1.88858 1.87104 2.14007 2.05194 2.09117 2.06581 2.15318 2.06420 2.07302 2.12788 2.08187 2.09694 2.09129 2.09087 2.09068 2.08501 2.10749 2.11795 2.16387 1.99969 2.12190 2.07989 2.08139 2.10894 2.07590 2.09834 2.10661 2.07341 2.10316 2.09285 2.09099 2.09928 2.09019 2.08867 2.10432 2.10810 2.05019 2.12462 2.10888 2.07088 2.10342 2.10737 2.08981 2.08600 2.11123 2.08072 2.09121 2.08063 2.10350 2.09898 2.09197 2.10080 2.09041 0.79516 2.96411 -1.24912 -2.76262 -0.59367 1.47628 -0.41698 2.75586 -3.13141 0.04142 -0.76328 -2.93083 1.28940 2.68370 0.51615 -1.54681 -2.87898 0.32238 -0.03882 -3.12065 -1.05621 2.08808 1.06589 -2.07301 3.13917 0.00027 -3.14107 -0.00221 -0.00223 3.13663 3.14136 0.00099 0.00238 -3.13799 0.00076 3.14061 -3.13825 0.00160 -3.13953 0.00030 -0.00066 3.13916 -0.09332 -3.13770 3.01787 -0.02651 3.13483 -0.01874 0.02464 -3.12893 -2.93718 0.14285 0.10722 -3.09593 0.00660 3.12336 -3.03812 0.07864 0.00062 3.14037 -3.13921 0.00054 -0.00118 -3.14085 3.13865 -0.00102 -0.00098 -3.14121 3.13939 -0.00084 -0.00073 3.13822 -3.14053 -0.00158 -0.00054 3.13967 -3.14026 -0.00005 -0.00291 3.13209 -3.13247 0.00254 0.01517 -3.13950 -3.10052 0.02799 -0.00021 -3.13972 3.13942 -0.00009 0.00119 3.14071 -3.13776 0.00176 -0.01713 3.13751 3.13109 0.00254 0.00035 0.00000 0.00014 0.00005 0.00001 -0.00008 0.00000 0.00000 0.00001 -0.00007 -0.00001 0.00003 -0.00006 0.00000 -0.00003 -0.00002 -0.00007 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00009 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00006 0.00008 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00031 0.00002 -0.00005 -0.00004 -0.00037 -0.00047 0.00006 0.00013 -0.00005 -0.00004 0.00007 0.00014 -0.00008 0.00005 0.00002 0.00015 -0.00005 -0.00004 -0.00007 -0.00008 0.00004 0.00010 0.00002 0.00007 0.00001 0.00003 0.00003 0.00000 0.00004 0.00001 0.00009 0.00001 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00023 -0.00006 -0.00011 0.00026 0.00008 -0.00026 0.00001 0.00003 0.00011 0.00000 0.00014 -0.00028 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00008 0.00001 -0.00010 -0.00024 0.00007 0.00016 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00008 0.00006 -0.00017 0.00011 0.00000 0.00008 -0.00008 0.00003 0.00002 -0.00005 0.00006 -0.00005 -0.00001 -0.00004 0.00008 -0.00004 0.00000 -0.00010 0.00010 0.00002 0.00002 -0.00004 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0.00016 0.00062 0.00083 0.00030 0.00029 0.00009 0.00009 -0.00039 -0.00006 -0.00020 0.00013 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00060 0.00018 0.00086 0.00044 0.00004 -0.00014 -0.00023 -0.00041 0.00014 0.00027 0.00055 0.00068 -0.00022 -0.00004 -0.00062 -0.00044 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00005 0.00007 0.00023 0.00013 -0.00010 -0.00020 0.00005 0.00008 0.00001 0.00004 -0.00016 -0.00006 -0.00017 -0.00007 -0.00021 0.00003 -0.00004 0.00020 -0.00022 -0.00007 -0.00041 -0.00026 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 0.00000 -0.00005 -0.00003 0.00044 0.00029 0.00020 0.00005 0.00060 0.00013 0.00035 0.00013 -0.00022 -0.00051 0.00003 0.00012 0.00003 -0.00022 0.00002 0.00018 -0.00019 -0.00003 -0.00007 -0.00001 -0.00020 -0.00009 -0.00012 -0.00012 0.00002 0.00012 0.00005 0.00012 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00012 0.00001 -0.00016 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00006 -0.00026 -0.00048 0.00065 0.00005 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0.00010 0.00006 0.00003 0.00004 0.00002 0.00003 0.00016 0.00007 -0.00008 -0.00017 0.00005 0.00006 0.00001 0.00003 -0.00014 -0.00006 -0.00010 -0.00002 -0.00005 0.00010 0.00013 0.00029 -0.00028 -0.00010 -0.00040 -0.00022 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00045 0.00027 0.00029 0.00012 2.40088 2.78726 2.64227 1.92733 2.79920 2.64220 1.93281 2.88485 2.11312 2.73628 2.64633 2.74533 2.71628 2.70618 2.68757 2.82110 2.67335 2.71027 2.71081 2.69829 2.07303 2.63995 2.06366 2.63462 2.07219 2.66116 2.07266 2.06879 2.66101 2.06985 2.63678 2.07228 2.70279 2.07006 2.68261 2.07142 2.06808 2.07000 2.07640 2.04125 2.08650 2.14094 2.06416 2.03958 1.87880 1.95943 1.90160 1.96209 1.88909 1.87114 2.13972 2.05217 2.09129 2.06582 2.15312 2.06424 2.07308 2.12795 2.08174 2.09650 2.09149 2.09114 2.09056 2.08493 2.10769 2.11789 2.16356 2.00012 2.12182 2.07976 2.08161 2.10896 2.07613 2.09809 2.10668 2.07344 2.10306 2.09288 2.09098 2.09925 2.09020 2.08880 2.10418 2.10801 2.05007 2.12483 2.10892 2.07097 2.10329 2.10734 2.08961 2.08623 2.11123 2.08064 2.09129 2.08063 2.10348 2.09901 2.09198 2.10063 2.09058 0.79507 2.96355 -1.24975 -2.76452 -0.59605 1.47383 -0.41831 2.75448 -3.13094 0.04186 -0.76151 -2.92838 1.29143 2.68413 0.51727 -1.54611 -2.88004 0.32043 -0.03850 -3.12122 -1.05600 2.08845 1.06550 -2.07323 3.13943 0.00070 -3.14086 -0.00205 -0.00219 3.13662 3.14110 0.00097 0.00228 -3.13785 0.00073 3.14056 -3.13822 0.00161 -3.13952 0.00033 -0.00071 3.13915 -0.09232 -3.13707 3.01891 -0.02584 3.13437 -0.01939 0.02413 -3.12963 -2.93745 0.14352 0.10732 -3.09490 0.00632 3.12320 -3.03873 0.07814 0.00070 3.14041 -3.13911 0.00060 -0.00115 -3.14081 3.13867 -0.00099 -0.00083 -3.14113 3.13930 -0.00101 -0.00068 3.13828 -3.14052 -0.00155 -0.00068 3.13961 -3.14036 -0.00007 -0.00296 3.13220 -3.13233 0.00283 0.01489 -3.13961 -3.10092 0.02778 -0.00025 -3.13974 3.13938 -0.00011 0.00118 3.14069 -3.13779 0.00171 -0.01668 3.13778 3.13139 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000034 0.007788 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.634147e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 10 4 7 23 4 10 24 5 22 6 11 9 12 8 14 10 16 13 17 15 25 18 26 15 27 19 28 29 20 30 21 31 21 32 20 33 34 35 1.2702 1.4749 1.398 1.0198 1.4814 1.3985 1.0228 1.5265 1.1182 1.4481 1.4004 1.4527 1.4375 1.4321 1.4222 1.4929 1.4148 1.4343 1.4346 1.4279 1.097 1.3969 1.092 1.3941 1.0966 1.4082 1.0968 1.0948 1.4081 1.0953 1.3953 1.0966 1.4303 1.0954 1.4196 1.0962 1.0944 1.0954 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 4 4 10 2 2 2 3 3 5 4 4 6 5 5 9 2 2 8 7 7 10 6 6 13 1 1 3 5 5 15 6 6 18 9 9 15 7 7 19 11 11 13 8 8 20 9 9 21 12 12 21 14 14 20 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 23 23 10 24 24 3 5 22 5 22 22 6 11 11 9 12 12 8 14 14 10 16 16 13 17 17 3 8 8 15 25 25 18 26 26 15 27 27 19 28 28 13 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 118.9655 116.9698 119.5752 122.6293 118.2643 116.8793 107.6579 112.2897 108.9486 112.4231 108.2076 107.2026 122.6169 117.5676 119.8153 118.3619 123.3681 118.2698 118.7752 121.9186 119.2824 120.1458 119.8221 119.7979 119.7874 119.4624 120.7501 121.3496 123.9808 114.5737 121.576 119.1691 119.2549 120.8335 118.9403 120.2261 120.7001 118.7974 120.5024 119.9114 119.8049 120.2801 119.7592 119.672 120.5687 120.7851 117.4672 121.7318 120.8301 118.6524 120.5174 120.7432 119.7374 119.5193 120.9647 119.2165 119.8178 119.2112 120.522 120.2626 119.8609 120.3672 119.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 7 7 23 23 23 4 4 23 23 10 10 10 24 24 24 4 4 24 24 2 2 3 3 22 22 4 4 11 11 4 4 6 6 5 5 12 12 5 5 9 9 2 2 14 14 2 2 8 8 7 7 16 16 7 7 10 10 6 6 17 17 6 6 13 13 5 5 25 25 6 6 26 26 9 9 27 27 7 7 28 28 8 8 30 30 9 9 31 31 12 12 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 14 14 14 14 10 10 10 10 16 16 16 16 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 3 5 22 3 5 22 8 14 8 14 2 5 22 2 5 22 1 8 1 8 6 11 6 11 6 11 9 12 9 12 15 25 15 25 13 17 13 17 18 26 18 26 10 16 10 16 19 28 19 28 1 3 1 3 20 30 20 30 15 27 15 27 21 31 21 31 13 29 13 29 21 32 21 32 11 29 11 29 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 45.5592 169.8311 -71.5694 -158.2867 -34.0148 84.5847 -23.8914 157.8989 -179.4168 2.3734 -43.7327 -167.924 73.8771 153.7647 29.5734 -88.6256 -164.9535 18.471 -2.2243 -178.7998 -60.5161 119.6382 61.0709 -118.7747 179.8609 0.0153 -179.9699 -0.1264 -0.1276 179.7159 179.9867 0.0566 0.1365 -179.7935 0.0433 179.9435 -179.8084 0.0919 -179.8817 0.0169 -0.038 179.8606 -5.3468 -179.7768 172.911 -1.519 179.6127 -1.0738 1.4118 -179.2747 -168.288 8.185 6.1434 -177.3836 0.3779 178.9553 -174.0717 4.5057 0.0356 179.93 -179.8634 0.0311 -0.0677 -179.9576 179.8315 -0.0584 -0.0564 -179.9779 179.8736 -0.0479 -0.0419 179.8066 -179.9393 -0.0907 -0.031 179.8898 -179.9236 -0.0029 -0.1668 179.4556 -179.477 0.1454 0.8691 -179.8802 -177.6468 1.6039 -0.0123 -179.8928 179.8756 -0.005 0.0682 179.9495 -179.7807 0.1006 -0.9815 179.7658 179.3983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 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1.25331 1.07985 1.08334 0.42608 0.37666 0.21782 1.15915 0.83108 0.81501 0.78168 0.96820 1.12787 1.00739 0.16197 0.34399 0.25104 1.15918 0.83110 0.81956 0.74268 0.99143 1.16812 0.94838 0.20166 0.41180 0.14982 1.17440 0.81399 0.73009 0.67213 0.87825 0.91934 0.75715 0.06347 0.20486 0.06051 1.17431 0.81383 0.75099 0.36963 0.89349 0.92651 0.79797 -0.14439 -0.21970 0.23335 1.17430 0.81368 0.75089 0.47042 0.92175 0.91947 0.78524 -0.14880 -0.02299 0.20986 1.17438 0.81389 0.76556 0.33007 0.83069 0.79717 0.94975 0.01400 0.12802 -0.12602 1.17422 0.81392 0.74820 0.42998 0.91884 0.85115 0.88951 -0.04123 0.23539 -0.13860 1.17432 0.81377 0.75574 0.43059 0.92065 0.92696 0.77565 -0.32879 -0.06277 0.19425 1.17446 0.81395 0.79116 0.18362 0.84889 0.76692 0.90967 0.13921 0.14322 0.10108 1.17436 0.81400 0.75286 0.56748 0.92675 0.94404 0.75813 0.12185 0.18930 0.23648 1.17433 0.81391 0.75365 0.53456 0.95433 0.91753 0.76289 0.19934 -0.00209 0.22815 1.17436 0.81395 0.75469 0.55551 0.94209 0.92588 0.75862 0.17790 0.11889 0.23596 1.17429 0.81408 0.74700 0.52600 0.90595 0.82596 0.91751 0.11690 0.23163 0.16597 1.17436 0.81410 0.75287 0.52133 0.92100 0.94496 0.76459 0.02567 0.08614 0.23906 1.17438 0.81399 0.75563 0.55144 0.90331 0.75517 0.95901 0.08607 0.19558 0.14271 1.17435 0.81396 0.75298 0.54676 0.94273 0.92042 0.76647 0.18826 0.09075 0.24154 1.17438 0.81406 0.75423 0.53492 0.91851 0.94676 0.75732 0.01610 0.12507 0.23843 1.17441 0.81411 0.75932 0.50962 0.91012 0.76760 0.93391 0.04090 0.22246 0.06895 1.17433 0.81417 0.74995 0.52196 0.92797 0.80197 0.90818 0.16818 0.23507 -0.03701 1.17438 0.81411 0.75465 0.52747 0.91818 0.94654 0.75871 0.00434 0.11113 0.22974 0.50905 0.24182 0.49476 0.19126 0.48878 0.18375 0.51757 0.23350 0.51662 0.20368 0.51812 0.23529 0.51860 0.24234 0.51844 0.24577 0.51105 0.22051 0.51871 0.23726 0.51781 0.24370 0.51830 0.25238 0.51915 0.24643 0.51858 0.24496 3.6361 -0.0562 -3.8065 5.2644 -109.4223 -112.1646 -130.4520 3.9499 8.3593 0.3995 7.9240 5.1817 -13.1057 3.9499 8.3593 0.3995 38.9029 -3.2909 -42.1647 34.9474 -24.4469 -28.4276 7.8502 -5.1730 7.0573 -9.1579 -5416.2444 -1284.9355 -1047.5111 70.4923 -15.8454 -66.6332 -36.1724 136.9704 20.4693 -1192.9566 -1246.2422 -426.8456 7.8683 -12.7159 22.1428 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 0 260.2053999999998 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.119608 0.000000 2.327512 2.386482 0.000000 3.676337 1.474884 1.481392 0.000000 4.825465 2.492688 2.500001 1.526532 0.000000 5.327893 3.150926 3.161687 2.609662 1.448091 0.000000 3.706112 1.398043 2.799568 2.475266 3.788173 4.420698 0.000000 2.441648 2.435744 2.433269 2.850989 4.306297 4.958212 1.432067 0.000000 6.652519 4.497467 4.506254 3.916891 2.491144 1.452669 5.819936 6.404404 0.000000 1.270173 2.857935 1.398466 2.526724 3.816846 4.426663 2.535112 1.492872 5.822073 0.000000 5.797067 3.543126 3.543818 2.503987 1.400363 2.464650 4.810588 5.342011 2.835141 4.844988 0.000000 4.966541 3.175902 3.187370 3.062755 2.540317 1.437495 4.169385 4.613391 2.480865 4.157153 3.801184 0.000000 7.379737 5.146230 5.151534 4.377738 2.853237 2.497487 6.521196 7.130596 1.434257 6.533068 2.441059 3.795246 0.000000 4.886664 2.465725 4.220915 3.770011 4.953875 5.505636 1.422233 2.462916 6.832565 3.829281 5.894083 5.178593 7.531408 0.000000 7.020516 4.771255 4.772988 3.840833 2.468633 2.868349 6.108385 6.691401 2.458119 6.133262 1.427937 4.304732 1.394118 7.135595 0.000000 2.913637 3.728909 3.736163 4.250262 5.719710 6.343440 2.463244 1.414779 7.794244 2.515836 6.722978 5.880764 8.544953 2.831504 8.089687 0.000000 7.463937 5.496484 5.505961 5.102469 3.803647 2.493632 6.737283 7.308119 1.434561 6.726590 4.269696 2.839147 2.493805 7.669270 3.768847 8.642075 0.000000 6.008466 4.468183 4.478471 4.459562 3.808534 2.465015 5.370932 5.799964 2.842631 5.345702 4.928891 1.396937 4.276884 6.239380 5.129560 6.966578 2.445382 0.000000 5.118860 3.741039 5.067915 4.901946 6.210557 6.768757 2.450161 2.825210 8.139240 4.313523 7.159068 6.322494 8.872109 1.408222 8.450839 2.439097 8.939417 7.325887 0.000000 4.313202 4.245480 4.887066 5.106972 6.544012 7.140411 2.847870 2.454331 8.574508 3.812941 7.526248 6.638392 9.332664 2.460778 8.881351 1.408136 9.387689 7.662966 1.419589 0.000000 7.196330 5.490788 5.500916 5.322699 4.312119 2.864898 6.557470 7.061794 2.460955 6.535430 5.124645 2.457664 3.770900 7.422375 4.918908 8.293347 1.395256 1.430338 8.592357 8.997707 0.000000 3.991088 2.120548 2.116618 1.118200 2.142509 3.491760 2.849928 3.143513 4.631630 2.915818 2.511301 4.144964 4.787336 4.024185 3.939237 4.415551 5.934731 5.537146 5.068867 5.238843 6.309660 0.000000 5.136283 1.019831 3.301411 2.140011 2.650500 3.185657 2.098094 3.361675 4.349402 3.876891 3.531047 3.340851 4.929009 2.672949 4.601735 4.554420 5.318903 4.518093 4.070012 4.846434 5.393271 2.656224 0.000000 2.527882 3.298626 1.022783 2.162306 2.661563 3.171157 3.819639 3.363179 4.335434 2.072470 3.552180 3.304458 4.928057 5.239748 4.614892 4.570459 5.292511 4.473128 6.067445 5.803215 5.354362 2.693262 4.126832 0.000000 5.823609 3.739613 3.734904 2.670916 2.159129 3.457193 4.839589 5.305674 3.932080 4.884785 1.096989 4.693771 3.428076 5.879874 2.184812 6.607157 5.366638 5.910972 7.066536 7.389822 6.198554 2.193838 3.790175 3.821096 0.000000 4.126874 2.582218 2.592570 2.701994 2.774021 2.185888 3.306316 3.639081 3.469706 3.292015 4.163406 1.092016 4.677168 4.339599 4.953172 4.844874 3.931149 2.163289 5.378889 5.606916 3.448518 3.818601 2.982999 2.942364 4.876390 0.000000 8.411470 6.212772 6.217432 5.474189 3.949773 3.484320 7.594492 8.220596 2.185120 7.602769 3.441576 4.663890 1.096555 8.568039 2.167460 9.634345 2.709645 4.901160 9.922726 10.412969 4.100374 5.857595 5.937949 5.934329 4.340532 5.622969 0.000000 5.845894 2.716804 4.863538 4.130894 5.072531 5.552303 2.185488 3.458407 6.753433 4.714266 5.920451 5.307080 7.402055 1.096784 7.047298 3.928280 7.553167 6.290542 2.177980 3.453923 7.359518 4.388184 2.491956 5.860953 5.950927 4.623926 8.383442 0.000000 7.836876 5.646795 5.645842 4.691507 3.450339 3.962966 6.947649 7.525122 3.454504 6.975980 2.187521 5.399490 2.166673 7.933320 1.094766 8.897276 4.657814 6.199001 9.235645 9.674930 5.894199 4.580539 5.443134 5.460703 2.505984 6.031119 2.507469 7.812334 0.000000 2.571226 4.585911 4.058330 4.857027 6.307959 6.919179 3.439600 2.151931 8.359156 2.682906 7.291139 6.432028 9.111070 3.925982 8.652681 1.095312 9.186397 7.477677 3.446173 2.192015 8.810924 4.988514 5.486272 4.719658 7.153583 5.397669 10.194887 5.022729 9.447229 0.000000 8.484172 6.501319 6.509703 6.061021 4.672644 3.480666 7.777799 8.372548 2.183832 7.767074 4.892851 3.935720 2.707230 8.687303 4.096665 9.719072 1.096600 3.445741 9.981690 10.461273 2.168680 6.814504 6.260295 6.235797 5.970538 5.027729 2.459355 8.514765 4.800710 10.261064 0.000000 6.112633 4.926050 4.934192 5.101878 4.697410 3.455878 5.597810 5.935053 3.938023 5.561709 5.909296 2.160896 5.372273 6.354991 6.201658 6.948072 3.432287 1.095428 7.299839 7.582023 2.188569 6.213933 5.038826 4.984625 6.842923 2.490043 5.977681 6.456466 7.278329 7.415385 4.345278 0.000000 6.193321 4.627139 6.135435 5.872667 7.114986 7.637129 3.439388 3.921357 8.961100 5.409110 8.021845 7.175938 9.684785 2.166000 9.275291 3.432930 9.718617 8.105451 1.096151 2.182724 9.347540 6.010399 4.784369 7.141421 7.917114 6.268449 10.710043 2.496313 10.034970 4.358395 10.739779 8.034432 0.000000 4.984718 5.339859 5.865228 6.170645 7.622112 8.210485 3.942229 3.447217 9.649069 4.691421 8.592949 7.660142 10.419271 3.449787 9.958570 2.178491 10.436011 8.635321 2.186048 1.094386 9.995733 6.260028 5.926529 6.736306 8.420478 6.608445 11.500837 4.354318 10.739581 2.540173 11.515467 8.480153 2.516181 0.000000 8.058183 6.492469 6.501868 6.391940 5.407522 3.960210 7.496600 7.983819 3.456046 7.468133 6.193632 3.443251 4.657504 8.293122 5.892576 9.157153 2.166091 2.191291 9.418375 9.826558 1.095404 7.394629 6.373300 6.329724 7.274896 4.344800 4.801193 8.204434 6.817126 9.651604 2.505879 2.513995 10.130938 10.791239 0.000000 0.6375090 0.1802948 0.1736269 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10562 LenP2D= 34394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -877.581702661337 -877.522525574236 0.059177087101 -877.757492251571 -0.234966677335 -877.825328271571 -0.067836020000 -877.900612827648 -0.075284556077 -877.905391034077 -0.004778206429 -877.906138929941 -0.000747895864 -877.906301376895 -0.000162446954 -877.906315065495 -0.000013688601 -877.906257762704 0.000057302791 -877.906257450117 0.000000312587 -877.906258283341 -0.000000833224 -877.906258440623 -0.000000157283 -877.906258473231 -0.000000032608 -877.906258477570 -0.000000004339 -877.906258477731 -0.000000000161 -877.906258477804 -0.000000000073 -877.906258477791 0.000000000013 -877.906258478 18 8.742579385782e+02 -5.122564148257e+03 1.830349696677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43055386e+00 -2.20953659e-02 -1.49760570e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028474265 -0.015429746 0.066339331 0.000290143 -0.009935352 0.017670429 -0.005457010 -0.008801485 -0.022081860 -0.006643069 0.015937344 -0.005062069 -0.014309714 0.002286016 0.000973694 -0.012487211 -0.001379947 0.001902422 0.010886187 0.007373353 -0.012153918 -0.000886016 0.003146682 0.001046925 0.016717469 -0.001522540 -0.001930820 0.035344893 0.019775149 -0.042875098 0.009287988 0.011699933 -0.002621702 -0.013289656 0.012440594 -0.000336011 0.007440637 -0.013359593 0.000712242 0.004840175 0.001387837 0.000981179 -0.002717484 0.016306202 -0.001613196 -0.002256243 0.000319313 0.010640959 0.008385312 0.013575891 -0.002895265 0.005791919 -0.016301700 0.001365659 -0.007781174 -0.006566081 -0.008061635 -0.010831506 -0.002797916 0.000651986 -0.006384407 -0.015889711 0.002925427 0.009034866 -0.011161743 0.001555624 0.000788489 0.001876312 -0.002351448 -0.002457483 0.000447172 0.002815129 -0.003684554 0.001393767 0.000136333 -0.001002241 -0.000011351 0.000152054 0.004089249 -0.000426316 -0.000481751 0.002939526 0.001228196 -0.005656957 0.002956003 0.002576444 -0.000742988 0.001663690 -0.000250042 0.000798947 0.004610301 -0.000105524 -0.000549260 -0.002784000 -0.002142106 0.000693700 -0.001410966 -0.000909410 -0.002777470 -0.005014524 -0.001423066 0.000716005 0.002804676 -0.003356574 0.000113404 0.066339331 0.011565318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.920754626735 -877.920805199790 -0.000050573055 -877.920798454380 0.000006745410 -877.920806173570 -0.000007719190 -877.920732020775 0.000074152796 -877.920732203701 -0.000000182927 -877.920732285615 -0.000000081914 -877.920732496281 -0.000000210666 -877.920732531522 -0.000000035241 -877.920732532493 -0.000000000970 -877.920732532578 -0.000000000085 -877.920732532560 0.000000000018 -877.920732533 12 8.734878321443e+02 -5.076541121898e+03 1.807819300190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725009 -14.026403 -14.022021 -9.997308 -9.996704 -9.959065 -9.934184 -9.933149 -9.930384 -9.924941 -9.922680 -9.921748 -9.917468 -9.917073 -9.915620 -9.912790 -9.911946 -9.911253 -9.908890 -9.905327 -9.899661 -0.939973 -0.892618 -0.824053 -0.807806 -0.772987 -0.759524 -0.725086 -0.691472 -0.685114 -0.683483 -0.663561 -0.620877 -0.590892 -0.574769 -0.568443 -0.560153 -0.540328 -0.511529 -0.495392 -0.484769 -0.473276 -0.460171 -0.457009 -0.440341 -0.432180 -0.408992 -0.403433 -0.401292 -0.392889 -0.384469 -0.381876 -0.379885 -0.366281 -0.361653 -0.355681 -0.347624 -0.339055 -0.329682 -0.319398 -0.309778 -0.306601 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0.713541 0.731668 0.752470 0.770963 0.781039 0.800708 0.814964 0.825485 0.846229 0.862676 0.875217 0.889617 0.904649 0.910967 0.930529 0.948753 0.950858 0.956936 0.964659 0.969794 0.985338 1.002896 1.020073 1.047251 1.063411 1.098435 1.111284 1.116458 1.135565 1.147526 1.168772 1.177566 1.182319 1.202293 1.212539 1.251151 1.278282 1.291310 1.314035 1.371294 1.430382 1.455458 1.477516 1.484003 1.605461 1.711265 22.261408 22.326533 22.462035 22.507273 22.552427 22.562835 22.578462 22.581024 22.605587 22.619138 22.663783 22.676767 22.681234 22.693089 22.716543 22.761725 22.777406 22.783265 31.508949 31.548461 41.574536 29.117719 22.045200 22.044713 15.959608 15.956909 15.955289 15.953529 15.953286 15.953384 15.954309 15.953952 15.955447 15.954683 15.955158 15.955330 15.956189 15.952949 15.953706 15.954825 15.954602 15.955907 2.350349 1.945050 2.000328 1.543825 1.600752 1.518631 1.602851 1.655794 1.637561 1.633432 1.676679 1.694710 1.555193 1.515489 1.497376 1.546387 1.434283 1.534215 1.292129 1.234926 1.483953 1.363997 1.266726 1.224197 1.401746 1.417669 1.409734 1.514946 1.424807 1.295967 1.441144 1.284238 1.312090 0.958776 1.231686 1.908379 1.584605 1.352184 1.462720 1.495470 1.327216 1.213775 1.472029 1.186222 1.254887 1.175015 1.235670 1.911259 1.399748 2.318833 1.547578 1.433852 1.650897 1.444071 1.540792 1.466517 1.847962 1.613801 1.321201 1.434901 1.294141 1.215739 1.462722 1.336830 1.403726 1.507086 1.496790 1.150906 1.570241 1.168729 1.312658 1.224317 1.672064 1.448025 1.476255 1.520709 1.511910 1.518297 1.628649 1.217212 1.621313 1.514922 1.239536 1.213953 1.077515 1.455404 1.110064 1.358252 1.596844 1.546935 1.477494 1.406930 1.495120 1.654500 1.407565 1.732825 1.608231 1.851246 1.725522 2.075681 1.881001 1.908280 1.524171 1.578974 1.571677 2.011687 1.806468 1.713157 1.641867 1.462126 1.529511 1.798607 2.227491 1.798358 1.723108 2.122019 1.850074 1.937714 1.979495 1.929780 1.998250 1.835340 1.636456 2.144978 1.850293 1.937767 2.382380 1.947692 1.953005 2.001754 2.499809 1.858639 1.888054 2.300262 2.348732 2.005184 1.652850 2.198246 2.454049 2.380171 2.273571 3.002728 2.221587 3.168989 2.429087 2.164191 2.587130 2.564442 2.470241 2.843771 2.549343 2.315514 2.490270 2.002475 2.453016 2.356835 2.618210 2.703397 2.721376 2.604117 2.741352 2.975601 2.728650 2.656706 2.844115 2.905419 2.950595 2.917561 2.915228 2.900939 2.956331 2.933129 2.961319 2.880669 2.899607 2.889256 2.792669 2.674903 2.599352 2.795346 2.679614 2.711344 2.887323 2.779349 2.714528 3.162902 2.789379 2.789231 2.846880 2.947321 2.995256 3.496058 2.929943 3.300311 3.803284 5.179143 57.410329 57.411294 57.406437 57.406222 57.408588 57.399462 57.401812 57.405571 57.409190 57.399587 57.400379 57.397451 57.395669 57.402202 57.401162 57.391293 57.382169 57.377708 80.074625 80.071779 105.843742 8.734878321443D+02 PT3567.200S 2018-04-16T07:09:59.000+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 35 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.235404 -0.447387 -0.423726 -0.274197 0.404011 0.126173 0.322497 0.118634 0.399611 0.127818 -0.485261 -0.336607 -0.457858 -0.425296 -0.244068 -0.337297 -0.438217 -0.279797 -0.201403 -0.264769 -0.239246 0.249124 0.313971 0.327475 0.248923 0.279701 0.246586 0.239060 0.235786 0.268435 0.244038 0.238494 0.229324 0.234416 0.236458 0.00000 -9.95907 -9.93418 -9.93315 -9.93038 -9.92494 -9.92268 -9.92175 -9.91747 -9.91707 -9.91562 -9.91279 -9.91195 -9.91125 -9.90889 -9.90533 -9.89966 -0.93997 -0.89262 -0.82405 -0.80781 -0.77299 -0.75952 -0.72509 -0.69147 -0.68511 -0.68348 -0.66356 -0.62088 -0.59089 -0.57477 -0.56844 -0.56015 -0.54033 -0.51153 -0.49539 -0.48477 -0.47328 -0.46017 -0.45701 -0.44034 -0.43218 -0.40899 -0.40343 -0.40129 -0.39289 -0.38447 -0.38188 -0.37989 -0.36628 -0.36165 -0.35568 -0.34762 -0.33906 -0.32968 -0.31940 -0.30978 -0.30660 -0.30402 -0.30326 -0.27279 -0.26589 -0.23655 -0.22766 -0.21704 -0.20917 -0.19691 -0.18121 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85919 0.97208 0.86023 1.26370 1.05265 1.05926 0.43813 0.38834 0.24340 1.15909 0.83115 0.81102 0.77529 0.97086 1.15910 0.99132 0.15630 0.38930 0.21533 1.15919 0.83108 0.82184 0.74437 0.97911 1.17290 0.95445 0.17164 0.44135 0.14081 1.17438 0.81400 0.73165 0.67212 0.89168 0.91388 0.76133 0.06793 0.16128 0.05800 1.17434 0.81383 0.74845 0.40000 0.88232 0.92095 0.79708 -0.15973 -0.22047 0.23128 1.17435 0.81370 0.74951 0.50616 0.90962 0.91523 0.77765 -0.13695 -0.03481 0.21145 1.17439 0.81391 0.76601 0.32290 0.83082 0.79456 0.94614 -0.04562 0.15818 -0.11168 1.17426 0.81396 0.74666 0.44802 0.92033 0.83980 0.87848 -0.04943 0.24633 -0.12556 1.17435 0.81380 0.75505 0.44393 0.91189 0.92145 0.77269 -0.33803 -0.06622 0.19781 1.17453 0.81399 0.79006 0.20890 0.85069 0.74571 0.89587 0.13826 0.16701 0.09225 1.17439 0.81401 0.75230 0.57698 0.92462 0.93139 0.75670 0.13410 0.17287 0.24670 1.17437 0.81395 0.75385 0.56368 0.96119 0.90335 0.75144 0.18374 -0.00976 0.22653 1.17439 0.81398 0.75428 0.57295 0.93998 0.91539 0.75337 0.18143 0.11276 0.23839 1.17431 0.81413 0.74477 0.53363 0.91098 0.81672 0.90783 0.09687 0.25502 0.15556 1.17438 0.81413 0.75225 0.53256 0.91325 0.93698 0.76413 0.01209 0.10384 0.24300 1.17441 0.81400 0.75579 0.56680 0.91166 0.73687 0.95454 0.07624 0.20984 0.14180 1.17438 0.81399 0.75169 0.56541 0.93520 0.91345 0.76444 0.17891 0.09850 0.24599 1.17441 0.81409 0.75417 0.54329 0.91255 0.93810 0.75409 -0.00157 0.13779 0.24416 1.17445 0.81413 0.75945 0.52080 0.91527 0.74986 0.92760 0.02410 0.23472 0.07369 1.17437 0.81420 0.74950 0.53161 0.93304 0.78835 0.89807 0.15752 0.24738 -0.02881 1.17441 0.81413 0.75477 0.53693 0.91598 0.93435 0.75445 0.01853 0.09927 0.23380 0.51629 0.23233 0.49454 0.20567 0.48836 0.18268 0.51555 0.24348 0.51274 0.19755 0.51522 0.24112 0.51467 0.26183 0.51558 0.25125 0.51020 0.21969 0.51558 0.24463 0.51539 0.25139 0.51591 0.25880 0.51545 0.25388 0.51566 0.25227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.269501 -0.458744 -0.416734 -0.246251 0.411943 0.114086 0.350387 0.107160 0.413276 0.122722 -0.484062 -0.322335 -0.456924 -0.409827 -0.246626 -0.341932 -0.441960 -0.271052 -0.194068 -0.265209 -0.236626 0.251377 0.299792 0.328955 0.240975 0.289707 0.243668 0.223493 0.233173 0.270105 0.239781 0.233218 0.225297 0.230669 0.232068 0.00000 1.46856188e+00 2.41561504e-01 -1.72703213e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7327 0.6140 -4.3897 5.7948 -110.0400 -112.8143 -130.1619 2.3013 10.5726 -1.5150 7.6321 4.8577 -12.4898 2.3013 10.5726 -1.5150 41.6979 1.0975 -50.3846 39.6304 -16.7341 -35.0698 8.1470 -2.1670 5.8295 -9.2601 -5892.1262 -1214.7975 -1068.1393 139.0136 -1.5641 41.4407 -27.0931 134.3986 31.1198 -1302.6745 -1367.5942 -418.4909 4.1171 -19.7198 61.8317 0 -877.9207325 8.659E-9 7.23E-5 5.6742479,3.6116082,-9.285856,1.710968,7.8604616,-1.1263643 C01 [X(C18H14N2O1)] 1.4685619 0.2415615 -1.7270321 @ -0.000130957 -0.000007487 0.000325833 0.000133155 -0.000017244 0.000102091 -0.000095367 -0.000011685 0.000025987 0.000036802 0.000057780 0.000030852 0.000070804 -0.000030744 -0.000027860 -0.000106915 -0.000010242 0.000010518 -0.000119458 -0.000041860 -0.000025295 -0.000149589 -0.000010190 0.000050172 0.000106002 -0.000010386 -0.000006775 0.000269337 -0.000035135 -0.000434401 0.000032322 0.000012534 -0.000020344 0.000014622 0.000107592 -0.000022323 -0.000016975 -0.000041653 0.000006140 0.000000448 0.000007545 0.000037471 -0.000057074 0.000020056 0.000012842 0.000033734 0.000008711 -0.000004402 -0.000020920 0.000055183 -0.000007417 0.000066845 -0.000043112 0.000002540 -0.000007745 0.000012489 0.000012479 0.000021663 -0.000001191 -0.000022704 -0.000069738 -0.000029467 0.000013292 -0.000001395 0.000008482 -0.000022549 -0.000000320 -0.000000650 -0.000060914 -0.000012504 0.000015711 0.000012865 -0.000009367 -0.000008062 0.000004686 -0.000014602 -0.000025730 0.000009908 -0.000002599 0.000006614 -0.000005095 -0.000003216 0.000009822 -0.000008579 0.000009397 -0.000010117 0.000000718 0.000012061 0.000003971 0.000007383 -0.000000042 -0.000012582 0.000004676 -0.000017966 0.000013403 -0.000001933 0.000008360 0.000000513 -0.000001876 0.000007872 -0.000005873 0.000006197 0.000013323 0.000013002 -0.000004184 260.2053999999998 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000286701 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20844.inp" -scrdir="/scratch/" chk=000286701-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 000286701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000078 0.031183 0.008505 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.388869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.3132314656 238 560 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.119608 0.000000 2.327512 2.386483 0.000000 3.676337 1.474883 1.481393 0.000000 4.825465 2.492688 2.500002 1.526532 0.000000 5.327893 3.150926 3.161687 2.609662 1.448091 0.000000 3.706112 1.398044 2.799568 2.475266 3.788173 4.420699 0.000000 2.441649 2.435744 2.433269 2.850988 4.306297 4.958212 1.432067 0.000000 6.652519 4.497467 4.506255 3.916891 2.491144 1.452670 5.819937 6.404405 0.000000 1.270174 2.857935 1.398465 2.526724 3.816845 4.426663 2.535113 1.492873 5.822073 0.000000 5.797068 3.543126 3.543819 2.503987 1.400363 2.464650 4.810588 5.342011 2.835141 4.844988 0.000000 4.966542 3.175901 3.187371 3.062755 2.540318 1.437495 4.169385 4.613391 2.480866 4.157153 3.801185 0.000000 7.379738 5.146230 5.151535 4.377738 2.853238 2.497487 6.521197 7.130596 1.434257 6.533068 2.441059 3.795247 0.000000 4.886664 2.465726 4.220915 3.770011 4.953876 5.505636 1.422233 2.462916 6.832566 3.829281 5.894083 5.178592 7.531409 0.000000 7.020517 4.771255 4.772989 3.840833 2.468633 2.868349 6.108385 6.691401 2.458119 6.133261 1.427936 4.304732 1.394118 7.135595 0.000000 2.913637 3.728909 3.736162 4.250262 5.719710 6.343439 2.463243 1.414778 7.794244 2.515836 6.722978 5.880763 8.544953 2.831503 8.089687 0.000000 7.463937 5.496483 5.505962 5.102469 3.803647 2.493632 6.737283 7.308118 1.434561 6.726589 4.269696 2.839147 2.493805 7.669270 3.768846 8.642075 0.000000 6.008466 4.468182 4.478471 4.459562 3.808534 2.465014 5.370932 5.799963 2.842632 5.345701 4.928890 1.396936 4.276884 6.239379 5.129560 6.966577 2.445382 0.000000 5.118861 3.741039 5.067915 4.901946 6.210557 6.768757 2.450161 2.825210 8.139240 4.313524 7.159068 6.322493 8.872109 1.408221 8.450839 2.439097 8.939417 7.325886 0.000000 4.313202 4.245480 4.887066 5.106971 6.544012 7.140411 2.847869 2.454331 8.574508 3.812942 7.526248 6.638392 9.332664 2.460777 8.881351 1.408136 9.387688 7.662965 1.419588 0.000000 7.196330 5.490788 5.500916 5.322700 4.312120 2.864898 6.557470 7.061793 2.460955 6.535430 5.124645 2.457664 3.770901 7.422375 4.918908 8.293346 1.395256 1.430338 8.592357 8.997706 0.000000 3.991088 2.120548 2.116618 1.118200 2.142509 3.491760 2.849928 3.143512 4.631630 2.915817 2.511301 4.144964 4.787336 4.024185 3.939237 4.415550 5.934730 5.537146 5.068867 5.238843 6.309659 0.000000 5.136284 1.019831 3.301411 2.140011 2.650500 3.185658 2.098094 3.361674 4.349403 3.876891 3.531047 3.340851 4.929010 2.672949 4.601735 4.554419 5.318903 4.518094 4.070012 4.846433 5.393271 2.656224 0.000000 2.527883 3.298625 1.022783 2.162306 2.661563 3.171156 3.819639 3.363180 4.335434 2.072469 3.552180 3.304458 4.928056 5.239748 4.614891 4.570459 5.292510 4.473127 6.067445 5.803215 5.354362 2.693261 4.126832 0.000000 5.823610 3.739613 3.734905 2.670917 2.159130 3.457194 4.839590 5.305674 3.932080 4.884785 1.096990 4.693772 3.428077 5.879874 2.184812 6.607157 5.366638 5.910973 7.066536 7.389822 6.198554 2.193839 3.790175 3.821097 0.000000 4.126874 2.582218 2.592570 2.701994 2.774022 2.185888 3.306316 3.639080 3.469706 3.292015 4.163406 1.092016 4.677169 4.339599 4.953172 4.844873 3.931149 2.163289 5.378889 5.606915 3.448518 3.818600 2.982999 2.942363 4.876391 0.000000 8.411471 6.212772 6.217433 5.474190 3.949774 3.484320 7.594493 8.220596 2.185120 7.602769 3.441576 4.663891 1.096555 8.568040 2.167460 9.634345 2.709645 4.901160 9.922726 10.412969 4.100375 5.857595 5.937949 5.934328 4.340532 5.622969 0.000000 5.845895 2.716805 4.863539 4.130894 5.072532 5.552303 2.185488 3.458407 6.753433 4.714267 5.920451 5.307080 7.402056 1.096785 7.047298 3.928280 7.553167 6.290542 2.177981 3.453923 7.359518 4.388185 2.491956 5.860953 5.950928 4.623926 8.383443 0.000000 7.836877 5.646795 5.645843 4.691507 3.450339 3.962966 6.947650 7.525122 3.454503 6.975980 2.187521 5.399490 2.166673 7.933321 1.094766 8.897276 4.657814 6.199001 9.235645 9.674930 5.894200 4.580539 5.443134 5.460703 2.505984 6.031120 2.507469 7.812334 0.000000 2.571226 4.585911 4.058329 4.857026 6.307959 6.919180 3.439599 2.151931 8.359156 2.682907 7.291140 6.432028 9.111070 3.925982 8.652681 1.095312 9.186397 7.477676 3.446173 2.192016 8.810924 4.988514 5.486271 4.719659 7.153583 5.397669 10.194888 5.022729 9.447229 0.000000 8.484173 6.501319 6.509704 6.061021 4.672645 3.480666 7.777799 8.372547 2.183832 7.767074 4.892850 3.935720 2.707230 8.687304 4.096666 9.719071 1.096600 3.445741 9.981690 10.461273 2.168680 6.814504 6.260295 6.235797 5.970539 5.027729 2.459355 8.514765 4.800711 10.261064 0.000000 6.112633 4.926049 4.934192 5.101878 4.697410 3.455877 5.597810 5.935052 3.938023 5.561709 5.909296 2.160895 5.372273 6.354990 6.201658 6.948072 3.432287 1.095427 7.299839 7.582023 2.188569 6.213932 5.038826 4.984624 6.842923 2.490043 5.977681 6.456466 7.278329 7.415384 4.345278 0.000000 6.193321 4.627139 6.135435 5.872667 7.114986 7.637129 3.439388 3.921357 8.961101 5.409111 8.021846 7.175938 9.684785 2.166000 9.275291 3.432930 9.718617 8.105451 1.096152 2.182724 9.347540 6.010399 4.784369 7.141422 7.917114 6.268449 10.710043 2.496313 10.034970 4.358396 10.739779 8.034431 0.000000 4.984719 5.339860 5.865229 6.170645 7.622113 8.210485 3.942229 3.447218 9.649069 4.691422 8.592950 7.660142 10.419272 3.449787 9.958570 2.178492 10.436011 8.635321 2.186048 1.094387 9.995733 6.260029 5.926529 6.736307 8.420478 6.608445 11.500838 4.354318 10.739582 2.540173 11.515467 8.480153 2.516181 0.000000 8.058184 6.492469 6.501869 6.391940 5.407522 3.960210 7.496600 7.983819 3.456046 7.468133 6.193632 3.443251 4.657504 8.293122 5.892576 9.157152 2.166092 2.191291 9.418375 9.826558 1.095404 7.394629 6.373300 6.329724 7.274896 4.344801 4.801194 8.204434 6.817127 9.651605 2.505879 2.513995 10.130937 10.791239 0.000000 C18H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,18,20,19,15,17,13,12,16,11,14,9,6,5,8,7,4,10,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.1/rA:35O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s7;s6;s1s3s8;s5;s6;s9;s7;s11s13;s8;s9;s12;s14;s16s19;s17s18;s4;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6375089 0.1802948 0.1736269 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= 11935 NPrTT= 61908 LenC2= 10562 LenP2D= 34394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -877.607442388531 -877.440432619463 0.167009769068 -877.741827183497 -0.301394564033 -877.842295695675 -0.100468512179 -877.909284853203 -0.066989157527 -877.919558892767 -0.010274039564 -877.920529591599 -0.000970698833 -877.920810072730 -0.000280481131 -877.920843694604 -0.000033621875 -877.920747037522 0.000096657082 -877.920745819380 0.000001218142 -877.920747851187 -0.000002031808 -877.920747853691 -0.000000002503 -877.920747932291 -0.000000078600 -877.920747941161 -0.000000008869 -877.920747941553 -0.000000000393 -877.920747941629 -0.000000000075 -877.920747941646 -0.000000000017 -877.920747942 18 8.734876010064e+02 -5.076540551824e+03 1.807818971410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.47D+02 1.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D+02 1.55D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.25D-01 7.76D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-04 1.78D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.23D-08 3.09D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.06D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.50D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.038 12.501 197.572 3.297 3.516 155.032 531.743 34.177 424.026 33.425 15.185 323.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3239.900S 2018-04-16T07:23:43.000+02:00 -18.72501 -14.02641 -14.02203 -9.99731 -9.99670 -9.95907 -9.93418 -9.93315 -9.93039 -9.92494 -9.92268 -9.92175 -9.91747 -9.91707 -9.91562 -9.91280 -9.91195 -9.91126 -9.90890 -9.90533 -9.89967 -0.93998 -0.89262 -0.82406 -0.80781 -0.77299 -0.75953 -0.72509 -0.69147 -0.68511 -0.68348 -0.66356 -0.62088 -0.59089 -0.57477 -0.56844 -0.56016 -0.54033 -0.51153 -0.49540 -0.48477 -0.47328 -0.46017 -0.45701 -0.44035 -0.43218 -0.40899 -0.40343 -0.40129 -0.39289 -0.38447 -0.38188 -0.37988 -0.36628 -0.36166 -0.35568 -0.34763 -0.33906 -0.32969 -0.31940 -0.30978 -0.30660 -0.30403 -0.30327 -0.27279 -0.26589 -0.23655 -0.22766 -0.21704 -0.20917 -0.19691 -0.18121 -0.08749 -0.06776 -0.05539 -0.02850 -0.02569 0.01696 0.03363 0.05274 0.08314 0.08534 0.09622 0.10141 0.10294 0.11181 0.11316 0.11587 0.12565 0.13109 0.13544 0.13834 0.13975 0.14721 0.15373 0.16538 0.16710 0.17499 0.19304 0.20043 0.20587 0.21245 0.21433 0.22178 0.22487 0.23531 0.23871 0.24680 0.25928 0.26381 0.27037 0.27266 0.28233 0.28726 0.29077 0.29814 0.30436 0.30626 0.31173 0.31960 0.32505 0.33231 0.33619 0.34146 0.34415 0.34768 0.35586 0.35902 0.36519 0.37043 0.37499 0.37607 0.37918 0.38545 0.38721 0.39210 0.39501 0.40181 0.40332 0.41533 0.42021 0.42270 0.42577 0.43102 0.43829 0.44299 0.45431 0.45964 0.47641 0.48495 0.48807 0.50105 0.51540 0.51994 0.53845 0.55601 0.56137 0.56683 0.58747 0.59728 0.60394 0.60743 0.61980 0.62540 0.63227 0.64112 0.65395 0.67820 0.68613 0.69648 0.70064 0.71356 0.73166 0.75247 0.77095 0.78107 0.80071 0.81495 0.82547 0.84622 0.86268 0.87522 0.88961 0.90465 0.91098 0.93053 0.94874 0.95086 0.95691 0.96465 0.96979 0.98533 1.00287 1.02005 1.04726 1.06340 1.09841 1.11128 1.11644 1.13553 1.14754 1.16876 1.17757 1.18231 1.20229 1.21253 1.25115 1.27826 1.29131 1.31405 1.37128 1.43037 1.45546 1.47751 1.48401 1.60547 1.71126 22.26141 22.32653 22.46203 22.50727 22.55242 22.56283 22.57846 22.58102 22.60558 22.61913 22.66378 22.67676 22.68123 22.69309 22.71654 22.76172 22.77740 22.78326 31.50894 31.54846 41.57453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.269508 -0.458882 -0.416839 -0.246107 0.412008 0.114080 0.350459 0.107168 0.413289 0.122702 -0.484127 -0.322293 -0.456947 -0.409869 -0.246604 -0.341908 -0.441986 -0.271074 -0.194056 -0.265214 -0.236603 0.251320 0.299803 0.328971 0.241011 0.289671 0.243685 0.223520 0.233172 0.270125 0.239784 0.233227 0.225293 0.230668 0.232061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.269508 -0.159079 -0.087868 0.005213 0.412008 0.114080 0.350459 0.107168 0.413289 0.122702 -0.243116 -0.032622 -0.213262 -0.186348 -0.013432 -0.071783 -0.202202 -0.037847 0.031237 -0.034546 -0.004542 0.00000 -1.45479131e+00 -4.15356559e-01 -1.70544510e+00 2.94037909e+02 1.25014224e+01 1.97571636e+02 3.29655520e+00 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