Gaussian 09 GINC-KIMIK2020 CBGUSER 000255018 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24660.inp" -scrdir="/scratch/" chk=000255018.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 000255018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 17 16 17 16 4 6 18 19 5 8 7 9 7 10 11 12 16 13 20 14 21 15 22 13 23 24 15 25 26 27 28 29 1.3818 1.4528 1.2123 1.5072 1.5086 1.1103 1.1103 1.4323 1.3908 1.4689 1.3852 1.4308 1.3842 1.387 1.4151 1.4767 1.4094 1.0888 1.4076 1.0871 1.4066 1.0869 1.39 1.0936 1.0893 1.3949 1.0892 1.0887 1.0946 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 2 1 1 1 27 27 28 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 19 18 19 19 5 8 8 7 9 9 7 10 10 6 11 11 12 16 16 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 15 25 25 14 26 26 2 8 8 27 28 29 28 29 29 116.2339 103.1124 111.7955 111.7982 112.8521 112.8522 104.6742 110.3355 129.3492 120.3153 108.0444 120.6038 131.3518 110.1976 129.1266 120.6758 108.3101 131.0925 120.5974 118.5878 119.8776 121.5346 118.7406 120.9797 120.2797 118.3751 121.2379 120.3869 118.415 121.1285 120.4565 120.7835 118.6903 120.5262 120.969 119.2079 119.8231 121.0311 119.1653 119.8036 120.9056 119.2701 119.8243 120.8199 110.5963 128.5837 109.5505 102.488 109.6325 112.0981 110.6539 112.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 16 16 4 4 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 2 8 27 28 29 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 16 12 16 6 11 6 11 13 20 13 20 5 11 5 11 14 21 14 21 15 22 15 22 13 23 13 23 1 2 1 2 12 24 12 24 15 25 15 25 14 26 14 26 9 24 9 24 11 26 11 26 -0.0527 179.9591 -61.4766 179.345 60.1297 -0.0007 179.9981 -121.5073 58.4916 121.5074 -58.4938 0.0006 -179.9998 120.7893 -59.2111 -120.7914 59.2082 0.0006 179.9994 -179.9984 0.0004 179.9985 -0.0057 -0.0027 179.9931 -0.0002 179.9994 -179.9988 0.0009 0.0011 -179.9992 179.9995 -0.0008 -0.0002 -180.0 -179.9999 0.0004 180.0 -0.0002 -0.0005 179.9994 -179.9996 0.0005 0.0 -179.9999 0.0036 -179.9951 -179.9922 0.0091 179.988 0.001 -0.0163 179.9966 -0.0003 -179.9992 -179.9999 0.0011 0.0002 -180.0 -179.9997 0.0002 -0.0003 179.9996 179.9996 -0.0005 -0.0021 179.9968 179.9966 -0.0045 0.0002 -179.9997 -179.9996 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7233 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.55D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00926 0.00992 0.01074 0.01327 0.01353 0.01497 0.01559 0.01707 0.01756 0.01837 0.01933 0.02005 0.02045 0.02059 0.02082 0.02085 0.02093 0.02138 0.02152 0.02165 0.02169 0.02186 0.04809 0.07015 0.08606 0.09405 0.10110 0.10622 0.14026 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16428 0.22003 0.22066 0.22584 0.23155 0.23754 0.24096 0.24572 0.24933 0.25000 0.25008 0.25981 0.28308 0.30313 0.30779 0.31975 0.32572 0.32632 0.34284 0.34285 0.34394 0.34416 0.34891 0.34907 0.34958 0.34971 0.35159 0.35196 0.35256 0.36114 0.37844 0.39157 0.41135 0.41655 0.42974 0.43410 0.45186 0.45893 0.46508 0.46851 0.47657 0.48823 0.50204 0.84966 RFO step: Lambda=-1.95809917D-06. 1 2 3 0.00197356 0.00000458 0.00000000 0.00000226 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65120 2.79538 2.37807 2.87662 2.87674 2.09092 2.09094 2.70071 2.67597 2.78708 2.66756 2.69778 2.65692 2.66929 2.69298 2.81344 2.67440 2.07083 2.67936 2.07132 2.67222 2.07137 2.66597 2.06545 2.06991 2.67937 2.07091 2.07079 2.08511 2.07725 2.08503 2.01121 1.79785 1.94784 1.94793 1.97216 1.97193 1.83028 1.91699 2.27162 2.09457 1.89687 2.10824 2.27807 1.92145 2.26132 2.10042 1.89161 2.28426 2.10731 2.07459 2.09364 2.11496 2.07638 2.10897 2.09784 2.07659 2.10942 2.09717 2.07190 2.11358 2.09770 2.10632 2.07093 2.10594 2.10627 2.09082 2.08610 2.10549 2.08982 2.08787 2.10465 2.09092 2.08762 2.12789 1.95914 2.19616 1.92691 1.83029 1.92733 1.93857 1.90137 1.93894 0.00096 3.14116 -1.06040 3.13341 1.04337 -0.00018 3.14128 -2.12105 1.02041 2.12046 -1.02127 0.00016 -3.14148 2.10445 -1.03719 -2.10412 1.03742 0.00014 3.14153 -3.14133 0.00006 -3.14132 0.00031 0.00012 -3.14143 -0.00003 3.14133 -3.14140 -0.00003 -0.00017 3.14147 3.14117 -0.00037 -0.00009 -3.14148 3.14155 0.00016 3.14156 0.00011 -0.00008 -3.14153 -3.14144 0.00014 -0.00010 3.14148 -0.00018 3.14155 3.14137 -0.00008 -3.14125 -0.00111 0.00038 3.14053 0.00011 -3.14152 -3.14153 0.00003 -0.00005 -3.14155 3.14141 -0.00010 -0.00003 3.14154 3.14158 -0.00005 0.00007 -3.14149 3.14152 -0.00004 0.00010 -3.14146 -3.14158 0.00004 -0.00061 0.00026 0.00013 -0.00001 -0.00003 0.00001 0.00001 0.00004 0.00002 0.00015 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0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 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 -0.00012 0.00042 0.00040 0.00003 0.00003 -0.00003 -0.00003 -0.00028 0.00009 -0.00004 0.00008 -0.00023 0.00006 0.00005 -0.00022 -0.00033 -0.00026 -0.00005 -0.00027 -0.00003 -0.00025 -0.00006 0.00010 0.00001 -0.00003 0.00010 -0.00004 -0.00003 -0.00010 -0.00002 -0.00010 0.00012 -0.00007 -0.00009 -0.00009 0.00004 0.00004 0.00016 0.00001 0.00005 -0.00006 0.00005 0.00009 -0.00013 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00011 -0.00012 -0.00004 -0.00014 0.00018 -0.00002 -0.00006 0.00008 -0.00004 -0.00009 0.00013 0.00001 0.00005 -0.00006 -0.00001 0.00015 -0.00014 0.00000 0.00011 -0.00011 0.00003 0.00013 -0.00016 -0.00040 0.00052 -0.00012 -0.00011 -0.00003 -0.00012 0.00015 -0.00005 0.00016 0.00011 -0.00005 0.00025 0.00014 0.00003 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00013 -0.00013 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00010 0.00009 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00134 0.00065 0.00028 -0.00001 -0.00008 0.00002 0.00003 0.00008 0.00010 0.00046 0.00008 0.00014 0.00022 0.00015 0.00013 -0.00087 -0.00006 -0.00009 -0.00001 -0.00016 -0.00003 -0.00012 0.00016 0.00002 -0.00002 0.00014 -0.00003 -0.00003 -0.00030 -0.00025 -0.00029 0.00068 0.00008 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00008 0.00001 -0.00012 0.00014 -0.00002 0.00003 -0.00014 0.00011 -0.00006 0.00016 -0.00010 -0.00027 0.00031 -0.00004 -0.00002 -0.00058 0.00060 -0.00014 -0.00038 0.00053 0.00004 -0.00043 0.00039 0.00032 0.00034 -0.00066 -0.00019 0.00056 -0.00038 0.00010 0.00053 -0.00063 0.00000 0.00054 -0.00054 0.00090 -0.00049 -0.00040 -0.00059 -0.00147 -0.00062 0.00098 0.00071 0.00091 -0.00363 0.00356 0.00120 0.00120 0.00130 0.00000 -0.00010 -0.00003 -0.00014 0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00009 -0.00003 -0.00003 -0.00015 -0.00014 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00016 0.00003 0.00015 0.00003 -0.00366 0.00387 -0.00365 0.00388 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00010 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00146 0.00107 0.00069 0.00002 -0.00005 0.00000 0.00001 -0.00019 0.00018 0.00042 0.00016 -0.00010 0.00029 0.00020 -0.00009 -0.00120 -0.00032 -0.00014 -0.00028 -0.00020 -0.00027 -0.00018 0.00027 0.00002 -0.00006 0.00024 -0.00007 -0.00006 -0.00040 -0.00027 -0.00039 0.00080 0.00000 -0.00015 -0.00012 0.00006 0.00003 0.00016 0.00008 -0.00003 -0.00005 -0.00007 0.00023 -0.00015 0.00005 -0.00017 0.00012 -0.00006 0.00014 -0.00008 -0.00026 0.00042 -0.00016 -0.00006 -0.00072 0.00078 -0.00016 -0.00045 0.00061 0.00000 -0.00052 0.00052 0.00033 0.00039 -0.00072 -0.00019 0.00071 -0.00052 0.00010 0.00064 -0.00074 0.00003 0.00068 -0.00070 0.00049 0.00003 -0.00053 -0.00070 -0.00150 -0.00074 0.00113 0.00065 0.00106 -0.00352 0.00351 0.00145 0.00134 0.00133 0.00001 -0.00010 0.00001 -0.00010 -0.00001 -0.00012 0.00000 0.00000 -0.00014 -0.00014 0.00013 0.00013 -0.00001 -0.00001 0.00008 0.00008 -0.00003 -0.00001 -0.00014 -0.00013 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00015 0.00003 0.00014 0.00002 -0.00358 0.00378 -0.00357 0.00379 0.00005 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00009 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 2.64974 2.79646 2.37876 2.87664 2.87669 2.09092 2.09094 2.70052 2.67616 2.78750 2.66772 2.69769 2.65720 2.66949 2.69289 2.81224 2.67408 2.07069 2.67907 2.07113 2.67194 2.07119 2.66624 2.06547 2.06985 2.67961 2.07084 2.07073 2.08471 2.07698 2.08464 2.01201 1.79786 1.94769 1.94781 1.97222 1.97196 1.83044 1.91707 2.27159 2.09452 1.89680 2.10847 2.27792 1.92150 2.26114 2.10054 1.89155 2.28440 2.10723 2.07433 2.09406 2.11480 2.07632 2.10825 2.09861 2.07643 2.10897 2.09778 2.07190 2.11306 2.09822 2.10666 2.07131 2.10522 2.10607 2.09153 2.08559 2.10559 2.09047 2.08713 2.10467 2.09160 2.08692 2.12838 1.95916 2.19563 1.92621 1.82878 1.92659 1.93971 1.90203 1.94001 -0.00256 -3.13851 -1.05895 3.13475 1.04470 -0.00017 3.14118 -2.12104 1.02031 2.12045 -1.02139 0.00016 -3.14148 2.10430 -1.03733 -2.10400 1.03755 0.00013 3.14152 -3.14125 0.00014 -3.14135 0.00030 -0.00002 -3.14156 -0.00002 3.14135 -3.14139 -0.00001 -0.00020 3.14144 3.14114 -0.00040 -0.00009 -3.14149 3.14154 0.00014 3.14157 0.00012 -0.00007 -3.14152 -3.14144 0.00015 -0.00009 3.14150 -0.00003 3.14158 3.14151 -0.00006 3.13836 0.00267 -0.00318 -3.13887 0.00015 -3.14149 -3.14149 0.00005 -0.00005 -3.14155 3.14141 -0.00010 -0.00003 3.14154 3.14157 -0.00005 -0.00004 -3.14158 3.14154 -0.00001 0.00010 -3.14147 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000614 0.000079 0.008185 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433365e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 17 16 17 16 4 6 18 19 5 8 7 9 7 10 11 12 16 13 20 14 21 15 22 13 23 24 15 25 26 27 28 29 1.403 1.4793 1.2584 1.5222 1.5223 1.1065 1.1065 1.4292 1.4161 1.4749 1.4116 1.4276 1.406 1.4125 1.4251 1.4888 1.4152 1.0958 1.4179 1.0961 1.4141 1.0961 1.4108 1.093 1.0953 1.4179 1.0959 1.0958 1.1034 1.0992 1.1034 -DE/DX = -0.0006|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 16 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 1 1 2 1 1 1 27 27 28 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 19 18 19 19 5 8 8 7 9 9 7 10 10 6 11 11 12 16 16 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 15 25 25 14 26 26 2 8 8 27 28 29 28 29 29 115.2338 103.0092 111.6028 111.6082 112.9967 112.9832 104.8674 109.8357 130.1542 120.0101 108.6829 120.7934 130.5237 110.0909 129.5639 120.3452 108.3813 130.8785 120.7402 118.8651 119.9569 121.1781 118.9679 120.835 120.1971 118.9801 120.8608 120.1591 118.7113 121.0991 120.1896 120.6834 118.6554 120.6612 120.6801 119.7949 119.5249 120.6359 119.738 119.6261 120.5874 119.8009 119.6117 121.9189 112.2503 125.8307 110.404 104.8678 110.4277 111.0719 108.9407 111.0934 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 17 17 16 16 16 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 16 16 4 4 12 12 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 16 16 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 2 8 27 28 29 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 16 12 16 6 11 6 11 13 20 13 20 5 11 5 11 14 21 14 21 15 22 15 22 13 23 13 23 1 2 1 2 12 24 12 24 15 25 15 25 14 26 14 26 9 24 9 24 11 26 11 0.0548 -180.0245 -60.7564 179.5311 59.7809 -0.0102 179.9819 -121.527 58.4651 121.4934 -58.5145 0.0091 -179.9936 120.576 -59.4266 -120.5574 59.4399 0.0078 179.9962 -179.9852 0.0032 -179.9845 0.0178 0.0069 -179.9908 -0.0018 179.9852 -179.9887 -0.0016 -0.0096 179.9931 179.9759 -0.0214 -0.0049 -179.9935 179.9975 0.0089 179.9983 0.0063 -0.0046 -179.9966 -179.9914 0.0081 -0.0058 179.9937 -0.0106 179.9975 179.9871 -0.0048 180.0197 -0.0634 0.022 -180.0611 0.006 -179.9956 -179.9967 0.0017 -0.0026 -179.9977 179.9894 -0.0057 -0.0015 179.9969 179.999 -0.0027 0.0041 -179.9942 179.9959 -0.0024 0.0058 -179.9926 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257316 0.000000 4.447028 2.915048 0.000000 3.646825 2.936959 1.507177 0.000000 4.797179 4.366186 2.413214 1.432339 0.000000 5.825823 4.423541 1.508646 2.362048 2.350585 0.000000 5.986017 5.084044 2.411155 2.347892 1.468877 1.430784 0.000000 2.350698 2.425554 2.619894 1.390755 2.448833 3.733031 3.667443 0.000000 4.981262 5.154511 3.724413 2.447571 1.385212 3.712181 2.600960 2.839554 0.000000 7.057149 5.414867 2.612955 3.725655 3.665258 1.384192 2.446208 5.073108 4.977994 0.000000 7.321873 6.467937 3.724755 3.710875 2.599901 2.447668 1.386986 4.980348 3.295698 2.842952 0.000000 2.704362 3.671088 3.865295 2.412513 2.790886 4.710343 4.238167 1.415115 2.436187 6.093124 5.363408 0.000000 4.094223 4.857440 4.283798 2.792140 2.404775 4.699535 3.830122 2.438892 1.409447 6.051673 4.681624 1.390030 0.000000 8.223335 6.735040 3.851402 4.696920 4.230204 2.397749 2.783107 6.086402 5.357654 1.407590 2.437126 6.917516 6.612885 0.000000 8.336674 7.176948 4.277472 4.691899 3.824386 2.784580 2.399750 6.049336 4.677797 2.439539 1.406556 6.615006 6.043403 1.394893 0.000000 1.381804 1.212278 3.084149 2.482157 3.801832 4.503620 4.818665 1.476732 4.316233 5.697098 6.191148 2.523732 3.797356 6.898389 7.104779 0.000000 1.452776 2.658034 5.397716 4.878733 6.136793 6.867379 7.222468 3.698789 6.417703 7.986431 8.589381 4.155074 5.544173 9.246814 9.508797 2.407213 0.000000 4.446473 2.696262 1.110275 2.178745 3.186930 2.193107 3.190593 2.984519 4.426512 2.998294 4.436068 4.291270 4.860559 4.296872 4.869702 3.104130 5.225392 0.000000 4.446470 2.696465 1.110253 2.178762 3.186940 2.193092 3.190591 2.984563 4.426536 2.998268 4.436066 4.291298 4.860589 4.296854 4.869694 3.104261 5.225743 1.757813 0.000000 6.038124 6.228767 4.570467 3.442061 2.158005 4.250761 2.921018 3.928324 1.088805 5.365681 3.139677 3.419766 2.172465 5.467592 4.539963 5.405023 7.482078 5.294031 5.294054 0.000000 7.265515 5.379256 2.909933 4.275121 4.507773 2.158323 3.440474 5.520886 5.869337 1.087064 3.929968 6.687511 6.828296 2.170488 3.422506 5.883802 8.026487 3.040152 3.040114 6.353040 0.000000 7.710991 7.140253 4.569946 4.249710 2.919659 3.441071 2.159539 5.366854 3.141135 3.929793 1.086867 5.471337 4.543869 3.420919 2.170131 6.704224 9.055911 5.299602 5.299604 2.633362 5.016782 0.000000 2.325488 3.941145 4.770625 3.397632 3.884480 5.741325 5.329421 2.164346 3.428970 7.117288 6.452739 1.093594 2.161568 7.989834 7.708545 2.728940 3.676647 5.088862 5.088872 4.324634 7.650490 6.524938 0.000000 4.720913 5.798457 5.371815 3.881465 3.389089 5.725465 4.744119 3.423981 2.161405 7.054328 5.420474 2.150576 1.089345 7.514915 6.817724 4.672461 6.131614 5.934249 5.934287 2.490045 7.870666 5.093930 2.487261 0.000000 9.185922 7.571346 4.757951 5.726815 5.317747 3.383063 3.872295 7.109903 6.441735 2.159187 3.420516 7.987618 7.702119 1.089235 2.154645 7.837870 10.144042 5.098588 5.098567 6.514162 2.488321 4.315519 9.053627 8.600661 0.000000 9.365004 8.260508 5.365093 5.718880 4.739862 3.873224 3.385442 7.052859 5.419430 3.422196 2.158960 7.518032 6.819932 2.154431 1.088709 8.158178 10.564878 5.942759 5.942755 5.092995 4.315978 2.489805 8.608915 7.497504 2.477735 0.000000 2.091160 2.659057 5.440523 5.097594 6.404258 6.920551 7.390135 4.048160 6.797578 7.960501 8.762113 4.655743 6.023159 9.255015 9.604286 2.698801 1.094586 5.046030 5.352955 7.867539 7.918581 9.290227 4.282852 6.666719 10.107655 10.670157 0.000000 1.999211 3.708433 6.330228 5.640471 6.787562 7.762270 7.983370 4.346454 6.870546 8.938920 9.321019 4.477363 5.824314 10.157017 10.324673 3.258771 1.094748 6.206139 6.202855 7.892143 9.040036 9.694163 3.754289 6.235984 11.088168 11.359260 1.816088 0.000000 2.092238 2.641399 5.427366 5.090051 6.399325 6.908483 7.382066 4.044264 6.797224 7.946348 8.754666 4.658722 6.026541 9.242248 9.594405 2.690346 1.094657 5.335664 5.033065 7.867917 7.902039 9.285139 4.290217 6.673228 10.093706 10.660818 1.800459 1.816144 0.000000 1.1005554 0.2835587 0.2261107 -9.91979 -9.91421 -9.91154 -9.90875 -9.90838 -9.90836 -9.90787 -9.90335 -9.90266 -9.90211 -9.90174 -9.90043 -1.02725 -0.94392 -0.81834 -0.78010 -0.73395 -0.71804 -0.68776 -0.66424 -0.65149 -0.62610 -0.58765 -0.55120 -0.53223 -0.52921 -0.50189 -0.47703 -0.44810 -0.44057 -0.43361 -0.42932 -0.40803 -0.40155 -0.40099 -0.38622 -0.38375 -0.37530 -0.36689 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-0.00154 0.19292 1.17432 0.81369 0.75578 0.42870 0.91019 0.93705 0.77810 -0.09314 -0.14837 0.21992 1.17437 0.81372 0.75600 0.40186 0.91666 0.92027 0.76037 -0.10116 -0.19830 0.20319 1.17432 0.81370 0.75424 0.43937 0.92743 0.91502 0.78344 -0.08584 -0.08652 0.22021 1.17425 0.81378 0.74743 0.47969 0.92128 0.91319 0.81515 -0.07065 -0.10740 0.22748 1.17434 0.81399 0.75217 0.54258 0.93582 0.94211 0.75473 0.16572 0.10942 0.23406 1.17432 0.81401 0.74928 0.55692 0.92433 0.95003 0.76875 0.04697 0.22251 0.23971 1.17432 0.81401 0.75014 0.53627 0.92510 0.94639 0.76804 0.03986 0.20312 0.24219 1.17436 0.81396 0.75361 0.55885 0.96357 0.91389 0.74367 0.16278 0.05367 0.22639 1.17437 0.81410 0.75391 0.51466 0.91798 0.94588 0.76151 -0.05825 0.14667 0.24599 1.17439 0.81413 0.75618 0.50791 0.93240 0.92802 0.75857 0.09427 0.02658 0.24550 1.17438 0.81412 0.75494 0.51303 0.93770 0.92123 0.76217 0.13341 -0.01298 0.24533 1.17451 0.81368 0.80222 0.22167 0.84236 0.90416 0.74619 0.06993 0.10507 0.17125 1.17434 0.81429 0.75382 0.66147 0.79397 0.87086 0.98268 0.12269 0.12943 0.20046 0.50072 0.23926 0.50073 0.23925 0.51896 0.23240 0.52015 0.22577 0.52049 0.23530 0.51186 0.21427 0.51852 0.24891 0.51923 0.25150 0.51938 0.25057 0.51372 0.24728 0.51545 0.25333 0.51356 0.24717 -0.5646 -0.9261 -0.0028 1.0847 -79.0045 -90.7264 -101.8235 -0.3693 0.4751 -0.0540 11.5136 -0.2082 -11.3054 -0.3693 0.4751 -0.0540 -44.7269 -32.8206 13.9141 20.0923 13.9624 3.2580 -11.5237 5.6782 5.0923 -0.0896 -3911.7329 -1229.3364 -123.8703 -90.7466 -23.2378 77.2354 6.7306 -46.0131 3.6002 -928.3150 -855.3792 -255.8127 -1.1748 -14.9125 -14.3703 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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327837 0.000000 4.531813 2.917899 0.000000 3.716832 2.939856 1.522239 0.000000 4.864056 4.366692 2.415801 1.429152 0.000000 5.919947 4.439964 1.522305 2.382838 2.353968 0.000000 6.067388 5.092587 2.418375 2.359674 1.474858 1.427605 0.000000 2.401383 2.448202 2.665052 1.416064 2.464164 3.781494 3.700448 0.000000 5.054102 5.183688 3.756809 2.469965 1.411612 3.737986 2.621711 2.860100 0.000000 7.177839 5.457085 2.649662 3.769633 3.688251 1.405980 2.458237 5.146779 5.018284 0.000000 7.423310 6.502590 3.759227 3.745449 2.626266 2.468761 1.412528 5.031388 3.316513 2.859926 0.000000 2.758935 3.714309 3.916158 2.446303 2.818825 4.760643 4.275483 1.425064 2.455736 6.165858 5.410770 0.000000 4.169518 4.908400 4.333555 2.828702 2.435290 4.741378 3.860216 2.464329 1.415232 6.110668 4.711292 1.410772 0.000000 8.352410 6.787012 3.899500 4.751652 4.268565 2.432857 2.814189 6.167119 5.404324 1.417856 2.459754 6.995653 6.674405 0.000000 8.457255 7.228595 4.327679 4.741643 3.859199 2.821591 2.431862 6.119027 4.708582 2.463631 1.414076 6.677985 6.085396 1.417859 0.000000 1.402956 1.258422 3.143653 2.515409 3.827481 4.570086 4.865562 1.488807 4.348891 5.793209 6.260038 2.538524 3.832334 7.000784 7.196500 0.000000 1.479252 2.712399 5.464626 4.944618 6.206132 6.947970 7.299139 3.758055 6.507903 8.089939 8.689920 4.237925 5.648275 9.361984 9.623977 2.434328 0.000000 4.527291 2.698194 1.106470 2.186713 3.184658 2.204040 3.194086 3.024282 4.453901 3.035169 4.467196 4.338004 4.906646 4.344233 4.918866 3.163514 5.286520 0.000000 4.527983 2.699276 1.106476 2.186785 3.184498 2.203879 3.193842 3.024641 4.453817 3.035036 4.466989 4.338373 4.906810 4.344070 4.918691 3.163962 5.287383 1.754088 0.000000 6.118901 6.262335 4.600741 3.466928 2.186157 4.268960 2.937140 3.955924 1.095836 5.392248 3.144380 3.447235 2.182620 5.497716 4.550733 5.444721 7.582050 5.320051 5.319847 0.000000 7.391101 5.425247 2.947040 4.322760 4.534558 2.181564 3.457576 5.601284 5.917675 1.096097 3.955989 6.768572 6.897274 2.184793 3.455517 5.988150 8.129491 3.080396 3.080403 6.388813 0.000000 7.804457 7.175200 4.607419 4.282618 2.949216 3.467752 2.190016 5.409748 3.152912 3.956032 1.096120 5.507615 4.559436 3.452384 2.181734 6.764397 9.155115 5.333621 5.333420 2.627106 5.052078 0.000000 2.372161 3.996013 4.822518 3.430499 3.911791 5.792308 5.366093 2.172388 3.448419 7.191900 6.499118 1.092988 2.181187 8.068647 7.770967 2.738089 3.769242 5.138929 5.139395 4.352995 7.734735 6.559366 0.000000 4.793737 5.857547 5.427591 3.924006 3.429734 5.772970 4.782081 3.452100 2.177895 7.117358 5.453890 2.170970 1.095349 7.579429 6.860864 4.707717 6.242680 5.986632 5.986808 2.510690 7.944060 5.111959 2.507977 0.000000 9.325814 7.634803 4.815478 5.790108 5.362854 3.426736 3.910026 7.200503 6.494251 2.180079 3.447669 8.074279 7.770234 1.095879 2.178872 7.952765 10.268421 5.157749 5.157616 6.548484 2.512136 4.350641 9.141509 8.670794 0.000000 9.491073 8.319139 5.422442 5.775637 4.784471 3.917326 3.427854 7.127794 5.455661 3.451471 2.177304 7.585014 6.864372 2.178664 1.095816 8.255212 10.687179 5.999320 5.999173 5.108552 4.353544 2.509884 8.674709 7.541865 2.501058 0.000000 2.131608 2.700978 5.494946 5.156985 6.467811 6.989492 7.458210 4.108225 6.887540 8.050164 8.855257 4.743583 6.131096 9.357267 9.710268 2.731183 1.103392 5.096512 5.398983 7.966929 8.005361 9.384717 4.383399 6.784352 10.218326 10.783697 0.000000 2.056927 3.780892 6.435631 5.758428 6.919265 7.885871 8.115261 4.457995 7.030893 9.079531 9.478250 4.628376 6.002481 10.314528 10.489912 3.317021 1.099232 6.297266 6.295763 8.066272 9.171813 9.855411 3.922691 6.426946 11.251005 11.533540 1.816025 0.000000 2.131874 2.688745 5.485110 5.150691 6.463159 6.980423 7.451616 4.104424 6.885913 8.039865 8.849146 4.744382 6.132046 9.347859 9.702685 2.724416 1.103352 5.385909 5.087488 7.965726 7.993642 9.380125 4.387234 6.787401 10.208234 10.776496 1.795881 1.816224 0.000000 1.0797228 0.2769383 0.2210185 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7212 LenP2D= 24129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.77D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -728.051151938956 -728.067727700383 -0.016575761427 -728.214317860649 -0.146590160266 -727.804757920734 0.409559939915 -728.277827518376 -0.473069597642 -728.309682829931 -0.031855311555 -728.310984026802 -0.001301196871 -728.311020166037 -0.000036139234 -728.311024510099 -0.000004344063 -728.311007640073 0.000016870026 -728.311007696795 -0.000000056722 -728.311007836546 -0.000000139751 -728.311007933958 -0.000000097412 -728.311007953785 -0.000000019827 -728.311007954136 -0.000000000351 -728.311007954185 -0.000000000049 -728.311007954204 -0.000000000019 -728.311007954 17 7.254935225590e+02 -3.892236480083e+03 1.340893609994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22137964e-01 -3.64357093e-01 -1.11681690e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004859730 -0.018962616 0.000012270 0.018641359 0.067292846 -0.000155705 -0.002617766 0.008793283 -0.000105315 0.011800707 -0.000712471 0.000236877 0.002584134 0.020248739 -0.000126710 -0.008806678 -0.008980133 -0.000097049 -0.014268799 0.008793497 -0.000360520 -0.004482582 0.000121197 -0.000085354 -0.000547051 -0.013623563 0.000098739 0.004761523 0.006225238 0.000034595 0.009407678 -0.006697064 0.000246901 -0.015530226 0.000766948 -0.000303613 0.004939151 -0.011826967 0.000197748 0.006360595 0.012640261 0.000014692 0.006991612 -0.011805168 0.000237623 -0.010783192 -0.054028193 0.000213896 -0.004441335 -0.003909326 -0.000159408 0.000443665 -0.001032310 -0.001756097 0.000387452 -0.000993989 0.001774413 0.002914765 -0.003760964 0.000086262 -0.000651942 0.005801644 -0.000055818 0.001433398 -0.006044653 0.000078278 0.000693744 0.000294480 0.000015484 -0.001824635 -0.003779098 -0.000004811 0.004245665 0.002154623 0.000065595 0.004769537 -0.001321472 0.000105571 -0.002771077 0.005524190 0.003096570 -0.006254775 0.003369691 -0.000128622 -0.002535197 0.005451349 -0.003176492 0.067292846 0.011202856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.319393240232 -728.319411901381 -0.000018661149 -728.319400231540 0.000011669841 -728.319419252222 -0.000019020682 -728.319419972963 -0.000000720741 -728.319420018011 -0.000000045048 -728.319420025898 -0.000000007887 -728.319420027093 -0.000000001195 -728.319420027101 -0.000000000008 -728.319420027100 0.000000000001 -728.319420027 10 7.246796826618e+02 -3.867364042674e+03 1.328969191313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85929 0.95032 0.89573 0.97873 1.17374 1.26255 0.16714 0.38874 0.47807 1.13252 0.85916 0.97311 0.86711 1.30130 1.05635 1.02032 0.43918 0.21445 0.38978 1.17420 0.81411 0.72176 0.68356 0.86405 0.90090 0.93874 0.13803 0.15733 0.26572 1.17440 0.81362 0.75380 0.46421 0.92591 0.90416 0.74264 -0.08847 -0.00664 0.19328 1.17435 0.81372 0.75413 0.45497 0.90718 0.92882 0.77481 -0.09491 -0.15001 0.22368 1.17439 0.81375 0.75443 0.42648 0.90903 0.91663 0.75744 -0.09179 -0.19394 0.20435 1.17434 0.81373 0.75264 0.46209 0.91844 0.91313 0.78077 -0.08693 -0.09374 0.22328 1.17430 0.81382 0.74624 0.50231 0.90725 0.90661 0.81094 -0.08158 -0.11656 0.23259 1.17438 0.81401 0.75234 0.55399 0.93107 0.93154 0.74888 0.15646 0.10877 0.23752 1.17436 0.81403 0.74894 0.56833 0.91474 0.94265 0.76420 0.04263 0.21698 0.24440 1.17436 0.81404 0.74975 0.54830 0.91425 0.93942 0.76420 0.03817 0.19537 0.24655 1.17439 0.81398 0.75358 0.57239 0.95881 0.90715 0.73934 0.15949 0.05855 0.23071 1.17440 0.81412 0.75384 0.52569 0.91196 0.93940 0.75762 -0.05355 0.14373 0.24869 1.17442 0.81416 0.75597 0.52177 0.92673 0.91835 0.75426 0.09169 0.02883 0.24983 1.17442 0.81414 0.75479 0.52588 0.93266 0.91227 0.75743 0.12700 -0.00930 0.24922 1.17462 0.81370 0.80060 0.27597 0.82575 0.88836 0.73139 0.06491 0.09291 0.18179 1.17437 0.81432 0.75146 0.67042 0.79836 0.85204 0.97842 0.12976 0.12890 0.20458 0.50183 0.23577 0.50184 0.23582 0.51571 0.24078 0.51614 0.23637 0.51635 0.24639 0.51200 0.21637 0.51551 0.25461 0.51593 0.25821 0.51600 0.25756 0.50976 0.24875 0.51313 0.25437 0.50968 0.24857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286720 -0.253276 -0.658403 0.123101 0.213270 0.329223 0.142238 0.104083 -0.408952 -0.431275 -0.384398 -0.368385 -0.215922 -0.236002 -0.238516 0.150005 -0.502614 0.262393 0.262345 0.243510 0.247485 0.237260 0.271635 0.229879 0.225860 0.226443 0.241497 0.232493 0.241744 0.00000 -2.32556044e-01 -3.89854966e-01 -1.64848051e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5911 -0.9909 -0.0042 1.1538 -77.6972 -90.4492 -102.5203 -0.7024 0.5243 -0.0650 12.5250 -0.2270 -12.2981 -0.7024 0.5243 -0.0650 -50.5277 -32.5012 14.0011 19.2931 18.4747 3.0595 -11.5315 6.0573 5.0744 0.0280 -3934.2422 -1247.6397 -125.3822 -119.5953 -21.6741 75.8398 6.6641 -47.4510 3.5228 -942.2845 -880.8998 -261.6830 -2.0739 -15.0655 -15.0708 0 -728.31942 7.84E-9 1.608E-4 9.312046,-0.1687385,-9.1433076,-0.5222347,0.3898096,-0.0483204 C01 [X(C15H12O2)] -0.232556 -0.389855 -0.0016485 @ 0.000794651 0.000056451 -0.000062271 0.000139438 0.000110310 -0.000070276 0.000036301 -0.000026603 0.000001801 0.000031190 -0.000005140 -0.000005330 -0.000116654 -0.000109386 0.000002688 -0.000075797 0.000000176 -0.000003019 0.000082734 -0.000031076 0.000003754 -0.000237098 0.000336148 -0.000055506 -0.000082241 -0.000078516 -0.000001469 0.000131779 0.000147854 0.000000773 0.000130530 0.000008551 0.000002625 0.000017696 0.000096218 -0.000009244 0.000075066 -0.000112378 0.000007956 -0.000074087 0.000088631 -0.000003593 -0.000002107 -0.000125624 0.000001259 -0.000542928 -0.000535282 0.000191620 -0.000531074 0.000451828 0.000004049 -0.000006222 0.000003382 0.000007813 -0.000003655 0.000005485 -0.000011615 0.000034848 0.000089795 -0.000000144 -0.000059180 -0.000072202 -0.000001706 -0.000067308 0.000045470 -0.000001525 0.000014984 -0.000074251 0.000001783 -0.000060212 0.000032874 0.000001320 0.000037419 -0.000077149 0.000000669 0.000014662 0.000080494 -0.000000735 0.000087105 -0.000099818 -0.000074163 0.000156751 -0.000097756 0.000005356 0.000073408 -0.000108487 0.000067128 212.15929999999992 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000255018 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25071.inp" -scrdir="/scratch/" chk=000255018-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 000255018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000783 0.000165 0.012720 0.002851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.067235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.3957876729 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327837 0.000000 4.531813 2.917899 0.000000 3.716832 2.939856 1.522240 0.000000 4.864057 4.366693 2.415801 1.429153 0.000000 5.919947 4.439965 1.522305 2.382839 2.353968 0.000000 6.067388 5.092587 2.418375 2.359674 1.474857 1.427606 0.000000 2.401383 2.448202 2.665052 1.416064 2.464164 3.781494 3.700448 0.000000 5.054102 5.183688 3.756808 2.469965 1.411612 3.737985 2.621710 2.860100 0.000000 7.177839 5.457085 2.649662 3.769633 3.688250 1.405979 2.458237 5.146779 5.018283 0.000000 7.423310 6.502590 3.759226 3.745449 2.626265 2.468760 1.412528 5.031388 3.316512 2.859926 0.000000 2.758935 3.714309 3.916158 2.446303 2.818825 4.760643 4.275482 1.425064 2.455736 6.165857 5.410769 0.000000 4.169519 4.908400 4.333554 2.828702 2.435289 4.741378 3.860215 2.464328 1.415232 6.110667 4.711292 1.410772 0.000000 8.352410 6.787012 3.899500 4.751652 4.268564 2.432857 2.814189 6.167119 5.404323 1.417856 2.459753 6.995652 6.674404 0.000000 8.457255 7.228595 4.327679 4.741643 3.859198 2.821591 2.431862 6.119027 4.708581 2.463631 1.414075 6.677984 6.085395 1.417859 0.000000 1.402956 1.258422 3.143653 2.515408 3.827481 4.570086 4.865562 1.488807 4.348891 5.793209 6.260037 2.538524 3.832334 7.000783 7.196500 0.000000 1.479252 2.712400 5.464627 4.944618 6.206133 6.947971 7.299139 3.758055 6.507903 8.089939 8.689920 4.237925 5.648275 9.361984 9.623977 2.434328 0.000000 4.527292 2.698195 1.106470 2.186713 3.184659 2.204040 3.194086 3.024283 4.453901 3.035168 4.467195 4.338004 4.906646 4.344232 4.918866 3.163514 5.286521 0.000000 4.527984 2.699277 1.106475 2.186784 3.184498 2.203879 3.193841 3.024642 4.453817 3.035035 4.466988 4.338373 4.906809 4.344069 4.918691 3.163962 5.287383 1.754088 0.000000 6.118901 6.262335 4.600741 3.466928 2.186157 4.268959 2.937139 3.955924 1.095836 5.392248 3.144380 3.447234 2.182620 5.497715 4.550732 5.444721 7.582050 5.320051 5.319847 0.000000 7.391100 5.425247 2.947040 4.322760 4.534557 2.181564 3.457576 5.601284 5.917674 1.096097 3.955989 6.768572 6.897273 2.184793 3.455517 5.988150 8.129492 3.080395 3.080402 6.388813 0.000000 7.804458 7.175201 4.607419 4.282619 2.949216 3.467753 2.190016 5.409748 3.152912 3.956032 1.096121 5.507614 4.559435 3.452384 2.181733 6.764396 9.155115 5.333621 5.333420 2.627105 5.052078 0.000000 2.372162 3.996013 4.822517 3.430498 3.911791 5.792308 5.366092 2.172388 3.448419 7.191899 6.499117 1.092988 2.181186 8.068646 7.770966 2.738089 3.769242 5.138929 5.139394 4.352995 7.734735 6.559365 0.000000 4.793738 5.857548 5.427591 3.924006 3.429734 5.772970 4.782081 3.452100 2.177895 7.117357 5.453889 2.170970 1.095350 7.579428 6.860863 4.707717 6.242681 5.986633 5.986807 2.510690 7.944060 5.111959 2.507977 0.000000 9.325814 7.634803 4.815478 5.790109 5.362853 3.426736 3.910026 7.200503 6.494250 2.180079 3.447669 8.074279 7.770233 1.095879 2.178873 7.952765 10.268422 5.157748 5.157616 6.548483 2.512136 4.350641 9.141509 8.670794 0.000000 9.491073 8.319139 5.422441 5.775637 4.784470 3.917325 3.427853 7.127794 5.455660 3.451471 2.177304 7.585013 6.864372 2.178664 1.095816 8.255211 10.687179 5.999319 5.999172 5.108552 4.353544 2.509884 8.674709 7.541864 2.501058 0.000000 2.131607 2.700978 5.494946 5.156984 6.467811 6.989492 7.458210 4.108224 6.887540 8.050164 8.855256 4.743583 6.131096 9.357266 9.710268 2.731183 1.103392 5.096512 5.398984 7.966929 8.005361 9.384716 4.383399 6.784352 10.218325 10.783696 0.000000 2.056927 3.780892 6.435632 5.758428 6.919265 7.885871 8.115261 4.457995 7.030893 9.079531 9.478250 4.628377 6.002481 10.314529 10.489912 3.317022 1.099232 6.297267 6.295763 8.066273 9.171813 9.855412 3.922692 6.426946 11.251005 11.533541 1.816025 0.000000 2.131874 2.688744 5.485110 5.150690 6.463160 6.980422 7.451616 4.104424 6.885914 8.039865 8.849146 4.744382 6.132046 9.347859 9.702685 2.724416 1.103352 5.385909 5.087489 7.965726 7.993641 9.380125 4.387234 6.787402 10.208234 10.776496 1.795880 1.816224 0.000000 C15H12O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,14,15,13,10,11,9,12,3,6,7,5,8,4,16,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s8;s9s12;s10;s11s14;s1s2s8;s1;s3;s3;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0797230 0.2769383 0.2210185 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= 8001 NPrTT= 41434 LenC2= 7212 LenP2D= 24129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.77D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -728.067760504664 -728.144182852171 -0.076422347507 -728.181607081735 -0.037424229564 -727.851955104111 0.329651977624 -728.294163769440 -0.442208665329 -728.317105905844 -0.022942136404 -728.319371655375 -0.002265749531 -728.319448975477 -0.000077320102 -728.319459016211 -0.000010040734 -728.319460826187 -0.000001809976 -728.319416509967 0.000044316220 -728.319416713271 -0.000000203304 -728.319416713085 0.000000000186 -728.319416811209 -0.000000098124 -728.319416817016 -0.000000005807 -728.319416817147 -0.000000000131 -728.319416817238 -0.000000000091 -728.319416817235 0.000000000003 -728.319416817 18 7.246796702612e+02 -3.867364084833e+03 1.328969210081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 5.86D+02 1.35D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.62D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.06D+00 8.20D-02. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 3.05D-04 2.05D-03. 70 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 5.25D-08 2.36D-05. 16 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 5.91D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 2.43D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.254 11.177 186.127 0.013 -0.001 72.472 462.206 26.819 421.200 0.017 0.007 112.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.800S 2018-02-13T18:18:21.000+01:00 -18.80676 -18.75889 -10.02915 -9.95087 -9.92871 -9.92486 -9.91865 -9.91689 -9.91407 -9.91371 -9.91242 -9.91201 -9.90768 -9.90688 -9.90655 -9.90574 -9.90549 -1.00640 -0.92793 -0.81355 -0.77399 -0.73054 -0.71221 -0.68299 -0.66007 -0.64882 -0.62529 -0.58564 -0.55124 -0.53088 -0.52702 -0.50189 -0.47290 -0.44556 -0.43969 -0.42614 -0.42411 -0.40785 -0.40186 -0.39850 -0.38606 -0.38099 -0.37381 -0.36593 -0.35910 -0.35676 -0.32748 -0.32094 -0.31969 -0.31511 -0.30567 -0.30030 -0.29293 -0.25904 -0.25601 -0.23369 -0.22750 -0.22083 -0.20014 -0.08768 -0.05914 -0.03749 -0.01819 0.01800 0.04283 0.08323 0.08793 0.09475 0.09832 0.11515 0.12127 0.12911 0.13398 0.13445 0.14002 0.15745 0.16996 0.17216 0.17454 0.18177 0.19143 0.20298 0.21137 0.21631 0.21685 0.22110 0.23165 0.23705 0.23888 0.25372 0.26059 0.26863 0.27685 0.28100 0.28405 0.28507 0.30071 0.30172 0.31362 0.31750 0.32276 0.32885 0.33753 0.35238 0.36153 0.36711 0.36959 0.37169 0.37341 0.38479 0.39127 0.39704 0.40149 0.41095 0.42362 0.42638 0.42667 0.43923 0.44193 0.45063 0.46300 0.46431 0.50333 0.50572 0.50613 0.53019 0.53414 0.55170 0.55457 0.55936 0.59107 0.60047 0.60739 0.62011 0.64672 0.65174 0.67131 0.71013 0.71228 0.71782 0.72294 0.74681 0.79413 0.81914 0.82550 0.83769 0.84963 0.87121 0.92047 0.93171 0.94459 0.95236 0.95562 0.97562 0.99260 1.00622 1.01934 1.04182 1.04401 1.07728 1.10938 1.12773 1.13532 1.13932 1.15885 1.18998 1.20766 1.21279 1.24125 1.26059 1.29074 1.34507 1.43328 1.46247 1.47383 1.69702 1.74203 22.26698 22.44935 22.50708 22.51440 22.53999 22.58273 22.61167 22.62039 22.65732 22.66968 22.71197 22.73255 22.74023 22.79330 22.81840 41.51465 41.55864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286722 -0.253280 -0.658429 0.123120 0.213204 0.329196 0.142290 0.104110 -0.408926 -0.431282 -0.384373 -0.368410 -0.215923 -0.236005 -0.238520 0.149992 -0.502597 0.262402 0.262352 0.243509 0.247485 0.237260 0.271645 0.229881 0.225857 0.226443 0.241492 0.232488 0.241742 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 O O C C C C C C C C C C C C C C C -0.286722 -0.253280 -0.133675 0.123120 0.213204 0.329196 0.142290 0.104110 -0.165417 -0.183797 -0.147113 -0.096765 0.013958 -0.010148 -0.012077 0.149992 0.213125 0.00000 2.23529516e-01 3.95087279e-01 -1.63656262e-04 2.61254350e+02 1.11765238e+01 1.86127209e+02 1.31935929e-02 -9.54400640e-04 7.24720962e+01 -0.0006 -0.0005 0.0006 2.5614 6.3343 7.9678 42.4551 74.1025 103.4207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4504 74.1013 103.4204 106.8687 109.2620 137.3731 205.5021 218.0104 250.7478 267.7899 279.6698 325.7315 373.4726 423.4249 470.9261 471.6669 478.5258 547.3405 556.5381 574.3776 626.5637 652.7174 691.8421 727.0215 728.5751 734.9522 772.8636 789.2192 812.4797 826.1276 841.6012 870.9619 925.3340 935.5341 944.5950 961.9960 987.4554 993.0589 1019.5045 1039.1930 1062.5566 1099.8284 1114.6825 1121.4497 1127.8307 1147.4988 1168.5084 1176.9184 1182.9325 1199.2777 1223.5735 1251.8978 1289.5121 1308.2864 1382.2576 1386.9106 1416.8923 1424.5935 1431.4680 1450.2652 1452.0612 1464.5551 1466.5839 1480.2265 1591.2485 1594.2465 1601.1848 1618.2253 1625.0409 3001.5554 3002.6943 3041.6993 3101.5013 3121.2262 3128.1131 3130.3899 3141.7863 3145.1129 3151.8408 3160.8446 3180.7646 5.0940 3.2463 1.3006 4.5689 3.8266 3.3548 3.7987 4.4192 2.2348 6.6000 4.5212 4.3534 8.4014 2.8369 2.7291 5.5600 4.3036 5.8059 5.4889 3.8930 6.4214 6.5274 3.3005 5.9526 2.7485 1.8120 1.7195 4.7597 4.7185 1.8618 5.7254 1.3893 1.7544 1.5129 8.1802 1.7053 1.3337 1.3591 2.5553 4.5301 2.2138 2.2183 1.2635 1.1537 2.0569 1.4670 1.1614 1.1810 2.0449 2.3756 1.9798 2.6437 1.9047 2.1623 3.6001 3.8197 1.3147 1.2049 2.6861 2.7382 1.0497 1.0564 3.2722 3.2894 7.1018 7.2787 7.9564 8.6256 7.5000 1.0304 1.0622 1.0971 1.1043 1.0853 1.0893 1.0878 1.0947 1.1045 1.0942 1.1003 1.0955 0.0054 0.0105 0.0082 0.0307 0.0269 0.0373 0.0945 0.1238 0.0828 0.2789 0.2084 0.2721 0.6904 0.2997 0.3566 0.7288 0.5806 1.0248 1.0017 0.7567 1.4853 1.6385 0.9308 1.8538 0.8596 0.5767 0.6051 1.7467 1.8352 0.7486 2.3893 0.6209 0.8851 0.7802 4.3004 0.9298 0.7662 0.7897 1.5649 2.8824 1.4726 1.5810 0.9250 0.8549 1.5415 1.1381 0.9343 0.9638 1.6860 2.0131 1.7464 2.4412 1.8660 2.1806 4.0527 4.3288 1.5550 1.4407 3.2429 3.3932 1.3040 1.3350 4.1468 4.2464 10.5948 10.8996 12.0185 13.3082 11.6692 5.4697 5.6424 5.9806 6.2584 6.2297 6.2802 6.2803 6.3663 6.4368 6.4046 6.4768 6.5302 1.7810 0.0208 0.5769 0.8449 0.0992 4.2103 6.7387 3.5164 6.1894 6.5044 0.0010 13.6749 1.4523 6.7369 2.7153 3.6050 1.0594 0.8012 1.7116 0.0000 11.8096 3.6711 0.1613 3.4067 68.5812 1.5385 73.4871 14.5765 3.6146 24.0737 6.1609 0.2041 1.0450 0.0371 6.8002 6.1616 0.2565 1.7205 2.9923 105.8752 20.1846 45.4853 0.0758 0.0490 127.0151 72.1662 1.0993 3.9224 22.5404 6.9026 17.5542 232.9884 5.1787 16.8847 26.2454 4.6413 9.8938 35.2820 12.4996 3.6903 14.1043 15.4691 11.6401 11.7388 5.6058 10.5889 93.6668 55.8013 16.4151 47.1420 0.6189 2.3123 27.6714 3.2075 5.2617 3.5235 27.8064 17.6355 23.7952 38.9876 6.4280 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.23 0.00 0.00 0.30 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 0.06 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