Gaussian 09 GINC-KIMIK2035 CBGUSER 000255021 EM64L-G09RevD.01 13-Feb-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 272.17479999999983 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23935.inp" -scrdir="/scratch/" chk=000255021.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 000255021 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 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 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 1 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 5 5 14 8 14 25 9 7 10 15 9 12 11 11 13 23 13 22 24 18 16 17 19 26 20 27 28 29 30 21 31 21 32 33 1.2171 1.2342 1.2095 1.4042 1.4336 1.0497 1.4599 1.2556 1.4388 1.4422 1.4269 1.4217 1.4149 1.391 1.4234 1.1025 1.3781 1.1013 1.0958 1.4971 1.4091 1.4074 1.3956 1.0915 1.3956 1.0913 1.1008 1.1045 1.1008 1.3994 1.0896 1.3994 1.0895 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 1 1 2 7 6 4 4 9 5 5 8 6 6 11 9 9 10 8 8 13 10 10 12 3 3 4 7 7 16 15 15 19 15 15 20 14 14 14 28 28 29 16 16 21 17 17 21 19 19 20 4 4 4 5 5 5 6 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 18 18 18 19 19 19 20 20 20 21 21 21 14 25 25 2 9 9 10 15 9 12 12 8 11 11 11 13 13 10 23 23 13 22 22 12 24 24 4 18 18 16 17 17 19 26 26 20 27 27 28 29 30 29 30 30 21 31 31 21 32 32 20 33 33 126.8374 116.0972 117.0654 122.9728 118.6 118.4271 117.3916 118.1417 120.4945 121.3434 118.1621 123.8498 116.2063 119.9439 126.1436 114.275 119.5814 120.6415 118.9277 120.4308 121.4272 119.1148 119.4581 120.2439 119.1302 120.6259 122.2446 124.9643 112.7911 114.1993 125.3892 120.4115 119.3819 119.9061 120.712 119.4629 120.0415 120.4956 112.7391 110.0732 112.75 106.7846 107.3574 106.7845 120.2964 119.7509 119.9526 120.2579 119.7867 119.9554 120.1894 119.8926 119.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 25 8 8 25 25 1 1 2 2 10 7 7 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 13 13 6 6 11 11 8 8 22 22 3 3 3 4 4 4 7 7 17 17 7 7 16 16 15 15 26 26 15 15 27 27 16 16 31 31 17 17 32 32 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 8 14 14 14 14 9 9 9 9 7 10 10 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 12 9 12 3 18 3 18 8 11 8 11 15 11 13 16 17 5 11 5 11 13 22 13 22 10 23 10 23 9 23 9 23 12 24 12 24 10 24 10 24 28 29 30 28 29 30 19 26 19 26 20 27 20 27 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 179.9956 -0.0069 -0.0043 179.9933 -0.0144 179.9822 179.9855 -0.0179 -179.9725 0.0251 0.0275 -179.9749 179.9986 0.0141 -179.9866 -179.9706 0.0313 -0.0137 179.9889 179.9887 -0.0087 -179.9902 0.0103 0.0074 -179.9921 -179.9932 0.0062 0.0045 -179.9962 -179.9993 0.0014 0.0014 -179.9979 179.9977 -0.0017 -0.0029 179.9976 -0.0016 179.9978 179.9979 -0.0027 119.0563 -0.0552 -119.1738 -60.9401 179.9483 60.8297 179.9992 -0.0011 -0.0026 179.9971 179.9999 0.0004 0.002 -179.9976 0.0011 -179.9995 -179.9985 0.0009 0.0001 -179.9992 179.9996 0.0003 0.001 -179.9993 -179.9985 0.0013 -0.0016 179.9987 179.9978 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9053 LenP2D= 28951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.61D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00803 0.00899 0.01133 0.01178 0.01241 0.01414 0.01541 0.01620 0.01734 0.01768 0.01836 0.01848 0.01940 0.01997 0.02031 0.02055 0.02071 0.02073 0.02097 0.02100 0.02101 0.02111 0.02123 0.02126 0.02180 0.03201 0.03850 0.07192 0.07514 0.09122 0.13889 0.15179 0.15893 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16022 0.16331 0.20503 0.21868 0.22004 0.22119 0.23041 0.23419 0.23681 0.23991 0.24657 0.24955 0.25000 0.25000 0.25001 0.25089 0.28993 0.32237 0.32709 0.33180 0.33425 0.33554 0.33607 0.33839 0.34157 0.34637 0.34684 0.34863 0.34876 0.34937 0.35897 0.37380 0.39260 0.39594 0.39950 0.40694 0.41055 0.41630 0.42110 0.42209 0.43511 0.44665 0.45407 0.45424 0.45898 0.46688 0.48536 0.57082 0.64744 0.85116 0.90309 0.98776 1.05211 RFO step: Lambda=-1.29934635D-06. 1 2 0.00108597 0.00000061 0.00000087 0.00000082 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 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 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 2.42800 2.48154 2.38588 2.64514 2.66419 1.96143 2.78826 2.47435 2.70447 2.70339 2.73541 2.69885 2.66219 2.66743 2.69002 2.06543 2.64412 2.06118 2.06874 2.87944 2.68474 2.69321 2.66502 2.06915 2.65755 2.06762 2.08903 2.07694 2.08908 2.67362 2.06936 2.68276 2.07056 2.07052 2.24622 1.96925 2.06771 2.12308 2.08006 2.08004 1.99339 2.00656 2.10647 2.13407 2.04264 2.13745 2.02269 2.12304 2.18253 2.02466 2.07599 2.09523 2.09401 2.09394 2.11006 2.05780 2.11532 2.11940 2.06106 2.10273 2.16360 2.14872 1.97087 2.00615 2.18095 2.09609 2.09533 2.06419 2.12366 2.08456 2.07474 2.12388 1.93862 1.89949 1.93917 1.90320 1.87953 1.90326 2.09218 2.09425 2.09675 2.10243 2.09202 2.08874 2.09577 2.09479 2.09262 -3.14081 0.00015 0.00007 3.14103 -0.00138 3.13863 3.14097 -0.00221 3.14133 -0.00015 0.00007 -3.14140 3.14156 -0.00059 3.14134 -3.14139 0.00012 -0.00054 3.14093 -3.14154 -0.00007 -3.14107 0.00036 -0.00009 3.14134 -3.14137 0.00038 0.00034 -3.14110 3.14149 -0.00025 -0.00045 3.14099 3.14158 0.00010 0.00030 -3.14118 -0.00003 3.14144 -3.14145 0.00002 2.09288 -0.00259 -2.09846 -1.04715 3.14058 1.04470 3.14135 -0.00030 -0.00017 3.14137 -3.14128 0.00034 0.00023 -3.14134 0.00002 -3.14158 -3.14151 0.00007 -0.00015 3.14137 3.14141 -0.00025 0.00006 -3.14151 -3.14153 0.00010 0.00001 3.14157 -3.14151 0.00005 0.00000 0.00035 0.00004 -0.00001 0.00001 -0.00003 -0.00005 -0.00034 -0.00011 -0.00016 -0.00004 0.00002 -0.00010 -0.00002 -0.00006 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00009 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00013 -0.00006 -0.00007 -0.00045 -0.00050 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00006 0.00000 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00007 -0.00005 0.00001 -0.00008 0.00007 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00004 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 -0.00012 -0.00016 -0.00010 -0.00004 -0.00001 0.00014 -0.00019 -0.00014 -0.00014 -0.00016 -0.00009 0.00000 0.00005 0.00000 -0.00004 0.00004 -0.00010 0.00005 0.00000 -0.00009 -0.00002 -0.00006 -0.00008 -0.00003 -0.00008 0.00000 -0.00004 -0.00005 -0.00003 -0.00009 -0.00004 -0.00009 -0.00005 -0.00004 -0.00024 0.00011 0.00013 0.00015 -0.00018 0.00002 -0.00021 -0.00029 -0.00005 0.00001 0.00003 0.00003 0.00002 -0.00004 0.00008 -0.00012 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00007 -0.00009 -0.00003 0.00007 -0.00004 -0.00004 -0.00007 0.00009 -0.00007 0.00004 0.00003 -0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00009 -0.00009 0.00013 -0.00006 0.00000 -0.00008 0.00002 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-0.00117 -0.00119 0.00018 -0.00006 -0.00012 -0.00012 -0.00013 0.00025 -0.00036 0.00020 0.00016 -0.00016 -0.00005 0.00022 -0.00003 -0.00023 0.00026 -0.00010 -0.00014 0.00023 -0.00010 0.00039 -0.00029 0.00012 -0.00033 0.00021 -0.00009 -0.00008 0.00017 -0.00005 -0.00001 0.00006 -0.00055 0.00037 -0.00048 0.00032 -0.00002 0.00037 0.00000 -0.00006 0.00006 -0.00011 -0.00003 0.00014 0.00004 -0.00006 0.00002 0.00024 0.00031 0.00010 0.00016 -0.00065 -0.00020 -0.00050 -0.00005 -0.00044 -0.00031 0.00060 0.00073 -0.00029 0.00003 0.00004 0.00010 0.00009 0.00002 -0.00011 -0.00005 -0.00018 0.00008 0.00018 0.00014 0.00025 -0.00005 0.00005 0.00007 0.00018 0.00007 -0.00003 0.00007 -0.00003 -0.00011 -0.00003 -0.00010 -0.00002 0.00000 -0.00009 -0.00012 -0.00020 0.00016 -0.00013 -0.00054 -0.00028 -0.00058 -0.00098 -0.00007 -0.00005 -0.00006 -0.00004 0.00007 0.00006 0.00007 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00011 0.00041 0.00009 -0.00004 -0.00003 -0.00014 0.00013 -0.00023 -0.00014 -0.00022 -0.00005 0.00002 -0.00031 0.00000 -0.00013 0.00010 0.00009 0.00004 0.00004 0.00011 -0.00019 0.00000 -0.00002 0.00006 0.00004 0.00005 0.00003 0.00002 0.00003 0.00013 0.00002 0.00004 0.00004 0.00003 0.00019 0.00013 -0.00032 0.00030 -0.00012 -0.00018 -0.00138 -0.00148 0.00013 -0.00004 -0.00009 -0.00009 -0.00011 0.00020 -0.00028 0.00008 0.00019 -0.00018 -0.00002 0.00020 0.00000 -0.00016 0.00017 -0.00013 -0.00006 0.00019 -0.00013 0.00032 -0.00019 0.00005 -0.00028 0.00023 -0.00014 -0.00001 0.00015 -0.00006 0.00001 0.00005 -0.00046 0.00029 -0.00035 0.00026 -0.00001 0.00029 0.00002 -0.00007 0.00005 -0.00010 -0.00001 0.00012 0.00006 -0.00005 0.00000 0.00014 0.00027 0.00014 0.00028 -0.00079 0.00031 -0.00079 0.00030 0.00014 0.00020 0.00013 0.00019 -0.00029 0.00004 -0.00006 0.00005 0.00009 0.00005 -0.00001 -0.00008 -0.00014 0.00000 0.00010 0.00013 0.00023 -0.00004 0.00003 0.00002 0.00009 0.00000 -0.00007 0.00011 0.00004 -0.00002 0.00002 -0.00011 -0.00007 -0.00001 -0.00005 -0.00011 -0.00015 0.00042 0.00020 -0.00013 -0.00066 -0.00088 -0.00121 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00007 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 2.42812 2.48196 2.38597 2.64511 2.66416 1.96129 2.78839 2.47412 2.70433 2.70317 2.73536 2.69888 2.66188 2.66743 2.68988 2.06553 2.64421 2.06122 2.06878 2.87955 2.68455 2.69321 2.66500 2.06921 2.65758 2.06766 2.08906 2.07696 2.08912 2.67375 2.06938 2.68280 2.07060 2.07055 2.24642 1.96938 2.06739 2.12338 2.07994 2.07986 1.99201 2.00508 2.10661 2.13402 2.04256 2.13737 2.02258 2.12324 2.18226 2.02474 2.07619 2.09506 2.09399 2.09414 2.11006 2.05764 2.11549 2.11927 2.06099 2.10293 2.16347 2.14904 1.97068 2.00620 2.18066 2.09632 2.09519 2.06418 2.12381 2.08450 2.07475 2.12394 1.93816 1.89978 1.93882 1.90346 1.87952 1.90355 2.09220 2.09419 2.09680 2.10233 2.09200 2.08886 2.09583 2.09474 2.09262 -3.14067 0.00043 0.00021 3.14131 -0.00217 3.13894 3.14017 -0.00191 3.14147 0.00005 0.00020 -3.14121 3.14127 -0.00055 3.14128 -3.14135 0.00021 -0.00049 3.14092 3.14157 -0.00021 -3.14107 0.00046 0.00005 3.14158 -3.14140 0.00041 0.00036 -3.14101 3.14149 -0.00032 -0.00034 3.14103 3.14156 0.00012 0.00019 -3.14125 -0.00004 3.14139 -3.14157 -0.00014 2.09330 -0.00238 -2.09859 -1.04781 3.13970 1.04349 3.14133 -0.00031 -0.00023 3.14132 -3.14126 0.00036 0.00030 -3.14127 0.00004 -3.14155 -3.14151 0.00008 -0.00017 3.14134 3.14140 -0.00028 0.00009 -3.14151 -3.14150 0.00008 -0.00002 3.14158 -3.14153 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000073 0.003518 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103679e-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 R32 R33 R34 1 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 5 5 14 8 14 25 9 7 10 15 9 12 11 11 13 23 13 22 24 18 16 17 19 26 20 27 28 29 30 21 31 21 32 33 1.2848 1.3132 1.2626 1.3997 1.4098 1.0379 1.4755 1.3094 1.4311 1.4306 1.4475 1.4282 1.4088 1.4115 1.4235 1.093 1.3992 1.0907 1.0947 1.5237 1.4207 1.4252 1.4103 1.0949 1.4063 1.0941 1.1055 1.0991 1.1055 1.4148 1.0951 1.4197 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 8 8 14 1 1 2 7 6 4 4 9 5 5 8 6 6 11 9 9 10 8 8 13 10 10 12 3 3 4 7 7 16 15 15 19 15 15 20 14 14 14 28 28 29 16 16 21 17 17 21 19 19 20 4 4 4 5 5 5 6 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 18 18 18 19 19 19 20 20 20 21 21 21 14 25 25 2 9 9 10 15 9 12 12 8 11 11 11 13 13 10 23 23 13 22 22 12 24 24 4 18 18 16 17 17 19 26 26 20 27 27 28 29 30 29 30 30 21 31 31 21 32 32 20 33 33 128.6992 112.8297 118.4712 121.6436 119.1787 119.1777 114.2125 114.9675 120.6921 122.273 117.0349 122.4671 115.8918 121.6411 125.0499 116.0044 118.9457 120.0481 119.9782 119.9737 120.8977 117.9032 121.1991 121.4326 118.0898 120.4776 123.9649 123.1127 112.9224 114.9437 124.959 120.0972 120.0536 118.2696 121.6768 119.4366 118.8739 121.6895 111.0745 108.833 111.1063 109.0455 107.6891 109.0486 119.8734 119.992 120.1347 120.4605 119.8637 119.6758 120.0788 120.0229 119.8983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 14 14 25 25 8 8 25 25 1 1 2 2 10 7 7 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 13 13 6 6 11 11 8 8 22 22 3 3 3 4 4 4 7 7 17 17 7 7 16 16 15 15 26 26 15 15 27 27 16 16 31 31 17 17 32 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 8 14 14 14 14 9 9 9 9 7 10 10 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 12 9 12 3 18 3 18 8 11 8 11 15 11 13 16 17 5 11 5 11 13 22 13 22 10 23 10 23 9 23 9 23 12 24 12 24 10 24 10 24 28 29 30 28 29 30 19 26 19 26 20 27 20 27 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 -179.955 0.0089 0.0041 179.968 -0.0788 179.8303 179.9641 -0.1269 179.9848 -0.0086 0.0043 -179.9891 179.9983 -0.0337 179.9856 -179.9886 0.0071 -0.0312 179.9618 180.0031 -0.0039 -179.9701 0.0206 -0.0049 179.9858 -179.9871 0.0216 0.0195 -179.9718 179.9941 -0.0146 -0.0257 179.9656 179.9991 0.0058 0.0172 -179.9761 -0.0017 179.9914 -179.9921 0.001 119.9129 -0.1482 -120.2329 -59.9971 179.9418 59.8571 179.9863 -0.017 -0.0096 179.9872 -179.9823 0.0193 0.0132 -179.9852 0.0014 -179.9991 -179.9953 0.0042 -0.0085 179.9874 179.9898 -0.0143 0.0032 -179.995 -179.9962 0.0055 0.0004 179.9986 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.17479999999983 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.154013 0.000000 6.380057 4.931061 0.000000 4.166099 2.618502 2.316990 0.000000 1.217114 1.234221 5.192283 2.952670 0.000000 5.048710 6.064533 6.462852 5.673034 4.963939 0.000000 4.915745 6.331572 7.501065 6.427844 5.135152 1.255630 0.000000 3.623492 2.844043 2.922534 1.404153 2.547209 4.269444 5.041690 0.000000 2.305212 2.317389 4.339340 2.457883 1.459945 3.798314 4.247245 1.426909 0.000000 4.065981 4.747697 5.199462 4.240545 3.734778 1.438817 2.304158 2.836401 2.437867 0.000000 2.674957 3.561849 5.288582 3.745941 2.440879 2.523110 2.836950 2.460408 1.414921 1.391026 0.000000 4.748032 4.257182 2.782411 2.463657 3.815110 3.687782 4.723457 1.421684 2.443795 2.429270 2.804292 0.000000 4.928206 5.022031 4.089511 3.725884 4.272491 2.404202 3.548009 2.442047 2.814909 1.423395 2.432258 1.378128 0.000000 5.595917 3.917018 1.209494 1.433632 4.380298 6.608193 7.509726 2.537867 3.817930 5.230262 4.996849 3.003937 4.381860 0.000000 6.235511 7.755079 8.775066 7.837831 6.547183 2.316238 1.442250 6.442058 5.689341 3.639699 4.279076 5.995402 4.718415 8.869794 0.000000 6.470150 8.252081 9.894050 8.725990 7.018309 3.542183 2.394132 7.366319 6.411736 4.695010 5.012184 7.117537 5.922012 9.868729 1.409129 0.000000 7.447924 8.787118 9.119087 8.516468 7.619245 2.849823 2.532180 7.114588 6.592322 4.288640 5.231729 6.407908 5.042848 9.390964 1.407405 2.444232 0.000000 6.249922 4.256622 2.404041 2.441174 5.058353 8.009154 8.838720 3.797807 4.875333 6.600592 6.187106 4.476223 5.849619 1.497075 10.230755 11.158463 10.822182 0.000000 7.833658 9.644709 11.167642 10.088923 8.410638 4.728576 3.690361 8.717037 7.798748 5.987499 6.393962 8.385233 7.132760 11.199455 2.421416 1.395647 2.806313 12.514120 0.000000 8.653097 10.103038 10.492514 9.909712 8.914700 4.238969 3.781008 8.507082 7.946913 5.677027 6.566367 7.796617 6.427277 10.784073 2.420898 2.807164 1.395614 12.217532 2.426117 0.000000 8.823001 10.487539 11.438682 10.621749 9.264348 5.007861 4.230773 9.222063 8.475634 6.399172 7.062240 8.682950 7.349425 11.614476 2.793039 2.424198 2.423661 12.999762 1.399411 1.399362 0.000000 5.737852 4.961174 2.031082 2.698351 4.719019 4.550078 5.672186 2.181185 3.442516 3.426619 3.905546 1.101273 2.145880 2.665155 6.863793 8.057903 7.117639 4.151512 9.278613 8.481237 9.466780 0.000000 2.317760 3.846340 6.340261 4.628874 2.615783 2.806055 2.606531 3.453165 2.174115 2.168906 1.102544 3.906810 3.438524 5.958031 3.969102 4.411123 5.136765 7.048996 5.806028 6.370955 6.652926 5.008074 0.000000 5.993070 6.104368 4.507859 4.615270 5.367600 2.572865 3.825533 3.437777 3.910595 2.178374 3.418121 2.153732 1.095776 5.040908 4.739078 6.066934 4.747782 6.536921 7.145202 6.074167 7.150166 2.477992 4.335725 0.000000 3.719519 1.813788 3.220044 1.049711 2.530326 6.227801 6.825181 2.090528 2.605844 4.793433 4.014175 3.382378 4.530963 2.127598 8.262872 9.017480 9.073107 2.530692 10.404463 10.452444 11.055249 3.735893 4.711629 5.499245 0.000000 5.761249 7.681841 9.859657 8.465201 6.453851 3.824415 2.571179 7.165147 6.056487 4.716735 4.721233 7.130160 6.065055 9.701017 2.170392 1.091469 3.430945 10.905640 2.166820 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-25.5547 37.1871 -76.2910 -12.1038 18.7536 -0.2571 -55.0464 -6.7528 -23.6265 -52.6817 -8926.3243 -625.0645 -1282.6382 143.3515 32.5759 189.9658 -358.9692 -109.0262 -393.0687 -2086.2677 -2176.7607 -329.9671 -116.6257 -21.9664 41.7143 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 0 272.17479999999983 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268394 0.000000 6.515985 4.965120 0.000000 4.236899 2.619730 2.360203 0.000000 1.284844 1.313177 5.253238 2.954333 0.000000 5.078899 6.145801 6.606420 5.701839 4.966809 0.000000 4.837326 6.342473 7.633801 6.418484 5.061784 1.309370 0.000000 3.711910 2.893697 2.990708 1.399749 2.562304 4.302143 5.045646 0.000000 2.382515 2.406385 4.426532 2.474471 1.475483 3.788657 4.185303 1.447517 0.000000 4.132333 4.843558 5.331888 4.274506 3.757045 1.431144 2.302103 2.874950 2.443056 0.000000 2.720958 3.644794 5.403022 3.767026 2.444798 2.522083 2.779050 2.493888 1.408771 1.411544 0.000000 4.834323 4.314914 2.884704 2.476653 3.831443 3.725999 4.761583 1.428173 2.452406 2.462015 2.836637 0.000000 4.992485 5.091205 4.220890 3.749643 4.279572 2.420935 3.583068 2.459623 2.806020 1.423497 2.442079 1.399206 0.000000 5.637507 3.858410 1.262554 1.409829 4.352897 6.667502 7.534752 2.532703 3.823611 5.284118 5.022157 3.045685 4.443210 0.000000 6.136848 7.753752 8.902805 7.817812 6.462097 2.311345 1.430572 6.432849 5.615530 3.608587 4.209622 6.018196 4.732269 8.889908 0.000000 6.375651 8.268691 10.036023 8.725231 6.955515 3.577070 2.403996 7.383157 6.368235 4.705446 4.978843 7.165578 5.962919 9.898550 1.420705 0.000000 7.369859 8.795287 9.249582 8.500030 7.543350 2.799946 2.532619 7.100679 6.518191 4.230902 5.159720 6.417647 5.034932 9.424020 1.425188 2.465823 0.000000 6.260644 4.145607 2.453103 2.445971 5.013851 8.075114 8.853657 3.809819 4.884216 6.663588 6.210407 4.540183 5.929044 1.523737 10.242159 11.170817 10.857370 0.000000 7.751489 9.675823 11.326394 10.102727 8.362734 4.760351 3.714004 8.746449 7.768517 6.001850 6.372698 8.443504 7.180337 11.247214 2.452363 1.410270 2.841696 12.546015 0.000000 8.579255 10.122364 10.633330 9.904126 8.850171 4.202501 3.790367 8.504519 7.885530 5.632316 6.508158 7.815497 6.427390 10.828243 2.445179 2.828776 1.406312 12.263648 2.455702 0.000000 8.751047 10.521300 11.597638 10.634069 9.215881 5.010129 4.253182 9.243284 8.437230 6.389677 7.029289 8.728670 7.379433 11.669573 2.826474 2.445037 2.453026 13.048315 1.414819 1.419655 0.000000 5.808612 4.986998 2.130538 2.694974 4.717391 4.595273 5.723759 2.165031 3.437923 3.455086 3.927323 1.090730 2.174537 2.714151 6.906602 8.119483 7.154331 4.230472 9.353443 8.526908 9.534756 0.000000 2.351418 3.936705 6.443302 4.644509 2.626922 2.788566 2.505266 3.480758 2.172088 2.174537 1.092976 3.929609 3.436728 5.970013 3.862187 4.345015 5.034218 7.053489 5.755096 6.283455 6.590418 5.020282 0.000000 6.052688 6.172073 4.648503 4.642875 5.373379 2.586359 3.885226 3.453816 3.900519 2.166169 3.423430 2.170261 1.094732 5.119653 4.779924 6.128667 4.762716 6.639808 7.212186 6.092788 7.198383 2.519491 4.328012 0.000000 3.722108 1.751165 3.263734 1.037945 2.467979 6.185704 6.726206 2.040595 2.557593 4.762356 3.962150 3.356053 4.500165 2.111902 8.152966 8.923518 8.973664 2.545901 10.325434 10.363168 10.978840 3.710220 4.656000 5.476530 0.000000 5.644242 7.679500 9.975331 8.444820 6.376979 3.866372 2.564292 7.168522 6.004209 4.731272 4.684483 7.165825 6.098262 9.701085 2.165833 1.094946 3.445596 10.880647 2.193065 3.923280 3.449007 8.185494 3.863953 6.448978 8.519434 0.000000 7.482319 8.655299 8.545239 8.040723 7.467901 2.509514 2.781502 6.658005 6.289915 3.874866 5.025889 5.797910 4.398836 8.841366 2.175837 3.448415 1.094137 10.317512 3.935571 2.188939 3.454990 6.420846 5.135355 3.941184 8.620818 4.332773 0.000000 6.115691 3.954693 3.176079 2.741023 4.928112 8.338210 9.033951 4.088723 4.991096 6.922065 6.346005 4.963739 6.309471 2.180647 10.436047 11.296423 11.122659 1.105468 12.682516 12.523401 13.248032 4.775294 7.110194 7.081070 2.581477 10.946222 10.638303 0.000000 7.339760 5.243767 2.568305 3.370912 6.082025 8.810704 9.678266 4.652162 5.844472 7.431360 7.118447 5.148651 6.546457 2.147311 11.037104 12.033562 11.555850 1.099070 13.388895 12.957835 13.815508 4.626341 8.015358 7.129420 3.617982 11.802785 10.941246 1.795260 0.000000 6.114416 3.951248 3.178121 2.740489 4.926687 8.341281 9.036458 4.089776 4.991555 6.924677 6.347491 4.966502 6.312709 2.181068 10.438936 11.298847 11.126250 1.105495 12.685252 12.527179 13.251408 4.778597 7.111393 7.085007 2.578711 10.947996 10.642201 1.785175 1.795317 0.000000 8.165362 10.210892 12.211270 10.859081 8.906313 5.718523 4.578942 9.534527 8.461059 6.880696 7.095706 9.340346 8.123729 12.057785 3.445098 2.175309 3.936751 13.304497 1.095059 3.448833 2.180936 10.287082 6.361243 8.225020 11.001766 2.532706 5.030624 13.399144 14.186670 13.401576 0.000000 9.526726 10.959099 11.061060 10.538656 9.712790 4.890320 4.694721 9.147072 8.658785 6.310852 7.317968 8.324326 6.925151 11.366870 3.440498 3.924437 2.170896 12.838539 3.445517 1.095693 2.180872 8.932815 7.199669 6.431912 11.073016 5.018973 2.526741 13.140204 13.467880 13.144407 4.350365 0.000000 9.797313 11.602395 12.656765 11.726834 10.294643 6.086893 5.348544 10.334770 9.531973 7.476455 8.123774 9.796186 8.435964 12.752054 3.922140 3.438071 3.442396 14.137892 2.180243 2.183256 1.095672 10.579958 7.667849 8.204866 12.074413 4.359253 4.359948 14.339393 14.896799 14.342920 2.512792 2.508276 0.000000 0.7795194 0.1161172 0.1011279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9046 LenP2D= 28900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -983.547584703090 -983.578541028483 -0.030956325393 -981.263646442220 2.314894586263 -983.742062781812 -2.478416339592 -983.816322315431 -0.074259533620 -983.801049862655 0.015272452776 -983.973700104355 -0.172650241700 -984.005010225070 -0.031310120715 -984.007425036784 -0.002414811714 -984.007821116329 -0.000396079545 -984.007822966585 -0.000001850256 -984.007829083959 -0.000006117374 -984.007896652341 -0.000067568382 -984.007891491820 0.000005160521 -984.007897501729 -0.000006009909 -984.007897634597 -0.000000132868 -984.007897675138 -0.000000040540 -984.007897711999 -0.000000036861 -984.007897714216 -0.000000002218 -984.007897714413 -0.000000000197 -984.007897714413 0.000000000000 -984.007897714 21 9.805628049647e+02 -5.272137358024e+03 1.819827305941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94899142e-01 -2.76611093e-01 -4.30406963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 7 7 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 -0.063529797 0.041479455 0.058848654 0.094263568 0.003938239 0.011576817 -0.012061383 -0.040808244 -0.062242524 0.014280872 0.002035483 0.003942792 -0.022135983 -0.034725858 -0.053779519 0.023780832 -0.026841023 -0.039050532 -0.026331778 0.028047023 0.040712104 0.018275922 0.001229069 0.002952939 -0.020803070 -0.007496073 -0.012548418 -0.011612700 -0.007401543 -0.011874297 0.001951324 0.010928150 0.016613985 0.014515017 -0.008828094 -0.012437883 -0.013598488 0.001605082 0.001605755 -0.002546375 0.038838528 0.058407723 0.016805330 0.001479878 0.003239976 0.003409622 0.002957156 0.004665497 0.005828264 -0.005783976 -0.008358989 0.021475344 -0.001067343 -0.000316698 -0.006435300 0.005611646 0.008057928 -0.001017083 -0.005503938 -0.008354224 -0.012220491 0.000644226 0.000238817 -0.002876288 0.004879276 0.007171502 0.001997995 -0.002958404 -0.004371096 -0.001125564 0.001136693 0.001634965 -0.010216783 -0.006075181 -0.009777306 0.003448585 0.000122567 0.000406556 0.003301320 -0.000432075 -0.000435186 -0.002170338 0.003740506 0.000935402 -0.003746692 -0.000015596 -0.000247729 -0.002346254 -0.000463892 0.003729316 -0.002353027 0.001787068 0.002546956 -0.001886985 -0.002012911 -0.003162123 -0.004319613 -0.000045893 -0.000331159 0.094263568 0.021031903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.031965430586 -984.032049955109 -0.000084524523 -984.032045832320 0.000004122790 -984.032050336370 -0.000004504051 -984.032095395203 -0.000045058833 -984.032092877020 0.000002518183 -984.032095683814 -0.000002806794 -984.032095753980 -0.000000070166 -984.032095813254 -0.000000059274 -984.032095825062 -0.000000011808 -984.032095825476 -0.000000000414 -984.032095825631 -0.000000000155 -984.032095825595 0.000000000035 -984.032095826 13 9.795242762800e+02 -5.247721873950e+03 1.808262537487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814728 -18.814477 -18.765775 -14.226105 -14.061702 -14.052526 -14.051895 -10.033190 -10.004018 -9.993629 -9.961063 -9.949284 -9.943311 -9.941290 -9.932324 -9.926630 -9.924067 -9.923516 -9.923162 -9.921206 -9.917905 -1.122289 -0.978768 -0.965832 -0.955447 -0.892494 -0.822978 -0.797096 -0.763790 -0.738133 -0.710466 -0.692452 -0.682181 -0.659675 -0.637566 -0.599928 -0.571090 -0.558467 -0.551760 -0.532464 -0.506147 -0.491911 -0.482107 -0.475698 -0.468268 -0.450060 -0.448987 -0.429908 -0.427118 -0.417877 -0.410871 -0.404940 -0.397243 -0.391283 -0.390072 -0.375961 -0.373122 -0.366999 -0.347173 -0.346225 -0.345390 -0.328178 -0.323859 -0.314572 -0.298589 -0.282668 -0.275103 -0.268949 -0.255837 -0.250610 -0.243561 -0.227253 -0.216421 -0.193856 -0.151811 -0.132002 -0.065963 -0.057802 -0.052297 -0.032591 -0.010042 0.038667 0.063727 0.082618 0.090457 0.091342 0.094396 0.107820 0.115701 0.119991 0.126197 0.127867 0.136685 0.142657 0.145257 0.151745 0.159524 0.162900 0.166299 0.170697 0.183207 0.186143 0.202356 0.204171 0.221183 0.225716 0.232140 0.241440 0.246498 0.247947 0.255611 0.263576 0.264565 0.272093 0.278597 0.283172 0.286422 0.291291 0.305445 0.313805 0.320390 0.322203 0.327745 0.329329 0.333798 0.339573 0.342192 0.347853 0.356541 0.367585 0.371021 0.373362 0.377338 0.384548 0.384916 0.390771 0.394581 0.399822 0.407219 0.409224 0.411268 0.423950 0.447612 0.460211 0.461820 0.472509 0.481499 0.482165 0.487075 0.505967 0.513517 0.534573 0.549956 0.561829 0.575919 0.580374 0.583448 0.602206 0.602246 0.611665 0.612497 0.617203 0.617863 0.636589 0.642282 0.661945 0.668366 0.676163 0.688559 0.708654 0.718178 0.720525 0.753003 0.758229 0.801566 0.805678 0.822979 0.882801 0.893108 0.905246 0.907760 0.910324 0.924431 0.937941 0.956724 0.977105 0.983918 0.997257 1.012358 1.024059 1.030918 1.038895 1.064489 1.080608 1.094787 1.115289 1.148467 1.154299 1.188773 1.235659 1.261114 1.271979 1.277277 1.336135 1.364811 1.388066 1.445272 1.471385 1.491942 1.540260 1.579176 1.663187 1.735266 22.243686 22.263593 22.389165 22.522728 22.537836 22.546563 22.570887 22.597865 22.616634 22.625782 22.654379 22.681166 22.746428 22.751733 31.330900 31.462906 31.492254 31.584327 41.440580 41.517318 41.541524 29.116728 29.116592 29.117169 22.047112 22.043503 22.045539 22.045180 15.958732 15.956468 15.953851 15.953898 15.954996 15.952634 15.953894 15.953657 15.956249 15.955818 15.954980 15.955770 15.954804 15.954711 2.484129 2.471134 2.795715 2.087426 2.100484 1.690188 1.605363 1.818092 1.729598 1.649262 1.617009 1.708343 1.925674 1.763889 1.616302 1.680031 1.636408 1.603246 1.788080 1.738043 1.585199 1.682899 1.953120 1.680795 1.579463 1.712204 1.767759 1.149125 1.457688 1.353875 1.339526 1.217831 1.521542 1.244295 1.176084 1.490536 1.840251 1.148100 1.455635 1.687009 1.364782 1.610613 1.469175 1.599075 2.336769 2.401032 1.393345 2.588459 1.436483 1.145169 2.422324 1.556504 1.984773 2.455120 1.773836 1.863228 1.785184 1.426830 1.767274 1.955053 3.072535 1.618997 1.900957 1.349393 1.364235 1.849553 1.901815 1.580203 1.185366 1.299121 1.834639 1.416625 1.884139 1.768193 1.516568 1.555684 1.789696 1.161368 1.639727 1.765312 2.119361 1.996756 1.064090 2.210292 1.700591 1.213567 1.812064 1.257395 1.792504 1.335446 1.280321 1.756494 1.891316 1.790861 1.311401 1.345064 1.615695 1.400374 1.980890 1.323932 1.388762 1.340019 1.806807 2.008449 1.789680 1.430332 2.075402 1.624768 2.192252 1.525435 2.024352 1.935327 1.516508 2.558444 1.898814 1.474515 2.341559 1.986722 1.526649 2.447452 2.475759 1.947583 1.537015 2.518922 2.120706 2.516222 1.626466 2.956539 1.919523 2.564943 2.458102 2.275602 2.330537 2.058940 2.859491 2.441313 2.289118 2.146543 2.249544 2.897434 2.028037 2.669517 2.380843 2.414297 2.226812 2.146805 2.570724 2.559684 2.453189 2.309756 2.073847 2.633199 2.327092 2.467131 2.506721 2.632049 2.645066 2.894366 2.745551 2.891095 2.891169 2.780998 2.808109 2.799731 2.825146 2.896904 2.666641 2.866082 2.886835 2.889154 2.525126 2.724531 2.986942 2.936700 2.609379 2.986556 2.597349 2.716577 2.691037 2.744598 2.800770 2.677929 2.877470 3.968465 3.519070 3.284346 2.938406 4.185694 4.273746 4.687478 4.971927 5.346098 57.412893 57.412312 57.405007 57.409743 57.406653 57.410834 57.408359 57.386894 57.392339 57.395321 57.396086 57.399828 57.383581 57.381090 80.066079 80.088816 80.076987 80.040936 105.851061 105.845965 105.838529 9.795242762800D+02 PT2883.400S 2018-02-13T18:16:55.000+01:00 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 O O O N N N N 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 -0.163835 -0.239292 -0.204753 -0.473789 0.045743 -0.091374 -0.098418 0.359823 0.172242 0.197931 -0.445988 -0.270646 -0.382622 0.242974 0.178320 -0.344759 -0.312029 -0.811396 -0.200056 -0.199482 -0.237792 0.319263 0.318399 0.262897 0.368105 0.259682 0.272778 0.252333 0.265040 0.252286 0.236556 0.235055 0.236802 0.00000 -14.05253 -14.05189 -10.03319 -10.00402 -9.99363 -9.96106 -9.94928 -9.94331 -9.94129 -9.93232 -9.92663 -9.92407 -9.92352 -9.92316 -9.92121 -9.91790 -1.12229 -0.97877 -0.96583 -0.95545 -0.89249 -0.82298 -0.79710 -0.76379 -0.73813 -0.71047 -0.69245 -0.68218 -0.65967 -0.63757 -0.59993 -0.57109 -0.55847 -0.55176 -0.53246 -0.50615 -0.49191 -0.48211 -0.47570 -0.46827 -0.45006 -0.44899 -0.42991 -0.42712 -0.41788 -0.41087 -0.40494 -0.39724 -0.39128 -0.39007 -0.37596 -0.37312 -0.36700 -0.34717 -0.34622 -0.34539 -0.32818 -0.32386 -0.31457 -0.29859 -0.28267 -0.27510 -0.26895 -0.25584 -0.25061 -0.24356 -0.22725 -0.21642 -0.19386 -0.15181 -0.13200 -0.06596 -0.05780 -0.05230 -0.03259 -0.01004 0.03867 0.06373 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0.58178 -0.74741 -0.66992 0.34334 -0.10904 0.20498 0.04547 -0.00039 -0.02456 -0.01660 0.23161 2.76899 0.75492 -0.67803 -0.31367 2.62503 0.96671 0.89325 0.70589 0.47338 -0.04525 0.06057 -0.27243 -2.25527 -0.58426 0.22077 0.07161 0.02826 0.02839 -0.02885 -0.06139 0.00030 -0.13601 -0.01725 0.03679 0.01442 -0.00058 0.01746 0.01319 -0.00889 0.00333 -0.00285 0.04163 -0.00368 -0.03690 0.01872 0.01434 -0.00097 0.00089 -0.00149 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13276 0.85881 0.99285 0.93255 1.16273 1.04621 1.07718 0.32631 0.33652 0.31648 1.13272 0.85890 0.98212 0.94303 0.87082 1.16416 1.26545 0.17690 0.42332 0.44109 1.13253 0.85918 0.97527 0.86137 1.32799 1.01561 1.03193 0.43591 0.33227 0.26911 1.15916 0.83105 0.82594 0.75765 0.96004 1.09547 1.06429 0.08984 0.37751 0.27186 1.15967 0.83047 0.89266 0.65485 0.94161 0.97558 0.98770 0.06560 0.26133 0.20297 1.15995 0.82997 0.90130 0.85776 0.93488 0.89276 1.01334 0.08527 0.23526 0.19822 1.15995 0.82996 0.90251 0.85608 0.94894 0.88125 1.00869 0.08468 0.23622 0.20462 1.17440 0.81399 0.76835 0.32274 0.83642 0.83264 0.89508 -0.07867 0.09452 -0.01573 1.17431 0.81387 0.75526 0.40468 0.92996 0.85120 0.80749 -0.10802 0.14099 0.01561 1.17437 0.81398 0.76803 0.35676 0.85453 0.84365 0.89119 -0.00562 0.11887 -0.00911 1.17434 0.81396 0.75407 0.60001 0.91888 0.80556 0.89812 0.08331 0.18681 0.17761 1.17433 0.81406 0.75205 0.56168 0.93815 0.81705 0.87808 0.04519 0.19058 0.12699 1.17443 0.81394 0.75956 0.58516 0.93322 0.78438 0.87817 0.06790 0.19654 0.17242 1.17460 0.81414 0.79731 0.25186 0.89733 0.75528 0.80719 0.06860 0.12925 0.08704 1.17441 0.81405 0.77258 0.34421 0.84249 0.84027 0.89385 0.00418 0.12649 0.00712 1.17443 0.81405 0.75914 0.54990 0.92717 0.79529 0.87709 0.05086 0.20582 0.18135 1.17439 0.81409 0.75672 0.53802 0.93202 0.80084 0.87586 0.03811 0.19938 0.16553 1.17418 0.81430 0.72523 0.72744 0.86991 0.93569 0.93850 0.15593 0.21689 0.22617 1.17441 0.81418 0.75694 0.51975 0.92091 0.80838 0.87719 0.01895 0.19291 0.11792 1.17442 0.81414 0.75670 0.52846 0.91770 0.80595 0.87955 -0.01332 0.19485 0.13991 1.17445 0.81415 0.76008 0.53550 0.94426 0.78883 0.85773 0.14843 0.15569 0.05251 0.50170 0.17412 0.49910 0.17327 0.51005 0.22850 0.46658 0.17155 0.51137 0.23208 0.50985 0.21475 0.50346 0.24939 0.50477 0.22880 0.50347 0.24951 0.51498 0.24960 0.51488 0.25307 0.51504 0.25079 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 O O O N N N N 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 -0.182414 -0.258503 -0.241167 -0.432811 0.027564 -0.108706 -0.112915 0.356274 0.214663 0.193333 -0.412657 -0.298155 -0.365729 0.217395 0.180348 -0.335094 -0.294973 -0.784251 -0.201550 -0.198349 -0.231625 0.324185 0.327623 0.261451 0.361862 0.256558 0.275406 0.247151 0.266428 0.247017 0.235421 0.232045 0.234174 0.00000 -6.29420410e-01 -2.43541989e-01 -4.10568956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5998 -0.6190 -1.0436 2.0079 -87.0308 -126.6405 -130.7056 0.8352 2.9693 -4.5798 27.7615 -11.8482 -15.9133 0.8352 2.9693 -4.5798 -73.7939 40.6725 -72.2957 -16.0974 29.3614 11.5000 -60.9655 -5.0010 -21.7879 -56.6775 -9100.0358 -636.5779 -1288.2695 210.6688 112.2134 216.4760 -363.1350 -79.1553 -393.8897 -2123.1079 -2214.6837 -331.1943 -132.2401 -9.6810 50.9290 0 -984.0320958 6.943E-9 7.659E-5 20.6399783,-8.8088201,-11.8311582,0.6209404,2.2076273,-3.4049541 C01 [X(C14H12N4O3)] -0.6294204 -0.243542 -0.410569 @ -0.000061330 -0.000050876 -0.000031660 0.000353707 -0.000041714 -0.000003359 -0.000045418 -0.000057341 -0.000000106 -0.000043352 -0.000015328 0.000043241 -0.000311816 0.000093009 -0.000012252 -0.000370481 -0.000026138 -0.000050304 0.000325702 0.000019268 0.000058711 0.000027847 0.000038412 0.000046139 -0.000075001 -0.000034817 -0.000022672 0.000000701 0.000058955 0.000058049 0.000035754 -0.000008574 0.000004010 -0.000019923 0.000009559 0.000012215 -0.000064196 -0.000002674 0.000004474 0.000062275 0.000132274 -0.000056298 0.000027320 -0.000026287 -0.000056578 0.000048977 -0.000019407 -0.000024144 0.000062163 0.000000543 0.000008404 0.000061947 -0.000051300 0.000019761 0.000029886 0.000003447 0.000007423 -0.000032224 -0.000005594 -0.000008342 0.000009085 -0.000019288 -0.000033200 0.000023227 -0.000005594 0.000004975 -0.000013528 0.000029780 0.000041470 -0.000022546 0.000000187 -0.000001743 0.000013538 -0.000029257 -0.000018834 0.000013639 0.000004376 0.000006949 0.000013094 -0.000012380 -0.000014064 -0.000039227 0.000012085 -0.000001097 0.000003006 -0.000000033 0.000006740 -0.000023701 0.000009500 0.000019953 0.000007583 0.000002573 0.000002013 0.000006380 -0.000007077 -0.000010131 -0.000003091 -0.000000286 0.000000258 272.17479999999983 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000255021 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24588.inp" -scrdir="/scratch/" chk=000255021-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 000255021 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 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 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| 0.000424 0.000089 0.013925 0.002947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.741558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1475.9029583757 234 552 234 74 74 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 33 33 33 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 0 272.17479999999983 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268394 0.000000 6.515986 4.965120 0.000000 4.236899 2.619729 2.360204 0.000000 1.284844 1.313177 5.253238 2.954332 0.000000 5.078899 6.145801 6.606420 5.701839 4.966809 0.000000 4.837326 6.342473 7.633801 6.418483 5.061783 1.309370 0.000000 3.711910 2.893696 2.990708 1.399748 2.562304 4.302143 5.045646 0.000000 2.382515 2.406384 4.426533 2.474471 1.475482 3.788657 4.185302 1.447517 0.000000 4.132334 4.843558 5.331888 4.274506 3.757045 1.431144 2.302103 2.874950 2.443056 0.000000 2.720958 3.644793 5.403023 3.767026 2.444797 2.522083 2.779050 2.493888 1.408771 1.411545 0.000000 4.834323 4.314914 2.884704 2.476653 3.831442 3.725999 4.761583 1.428173 2.452407 2.462015 2.836638 0.000000 4.992485 5.091205 4.220890 3.749643 4.279572 2.420934 3.583068 2.459623 2.806020 1.423497 2.442080 1.399207 0.000000 5.637507 3.858409 1.262555 1.409829 4.352897 6.667503 7.534752 2.532703 3.823611 5.284118 5.022157 3.045685 4.443211 0.000000 6.136848 7.753752 8.902805 7.817811 6.462097 2.311345 1.430572 6.432849 5.615530 3.608586 4.209622 6.018196 4.732268 8.889908 0.000000 6.375651 8.268691 10.036023 8.725230 6.955515 3.577071 2.403996 7.383157 6.368235 4.705446 4.978843 7.165579 5.962919 9.898550 1.420705 0.000000 7.369859 8.795287 9.249582 8.500030 7.543350 2.799946 2.532619 7.100679 6.518191 4.230902 5.159720 6.417647 5.034931 9.424020 1.425188 2.465823 0.000000 6.260644 4.145606 2.453103 2.445971 5.013851 8.075113 8.853656 3.809819 4.884215 6.663588 6.210407 4.540182 5.929044 1.523736 10.242159 11.170817 10.857369 0.000000 7.751489 9.675822 11.326394 10.102726 8.362733 4.760351 3.714004 8.746449 7.768517 6.001850 6.372697 8.443504 7.180337 11.247214 2.452363 1.410269 2.841695 12.546015 0.000000 8.579255 10.122363 10.633330 9.904126 8.850170 4.202501 3.790367 8.504519 7.885529 5.632315 6.508157 7.815497 6.427389 10.828243 2.445179 2.828776 1.406312 12.263648 2.455701 0.000000 8.751047 10.521299 11.597637 10.634068 9.215881 5.010129 4.253182 9.243284 8.437230 6.389676 7.029289 8.728670 7.379432 11.669573 2.826473 2.445036 2.453026 13.048314 1.414818 1.419655 0.000000 5.808613 4.986998 2.130537 2.694974 4.717392 4.595273 5.723759 2.165031 3.437924 3.455087 3.927325 1.090730 2.174537 2.714151 6.906603 8.119484 7.154332 4.230472 9.353444 8.526908 9.534756 0.000000 2.351418 3.936705 6.443302 4.644508 2.626922 2.788567 2.505266 3.480758 2.172088 2.174537 1.092975 3.929609 3.436728 5.970013 3.862187 4.345015 5.034218 7.053489 5.755096 6.283455 6.590417 5.020283 0.000000 6.052688 6.172073 4.648503 4.642876 5.373379 2.586359 3.885226 3.453816 3.900520 2.166169 3.423431 2.170262 1.094732 5.119654 4.779924 6.128667 4.762716 6.639809 7.212185 6.092788 7.198383 2.519491 4.328013 0.000000 3.722108 1.751165 3.263734 1.037945 2.467979 6.185704 6.726206 2.040595 2.557593 4.762357 3.962150 3.356053 4.500166 2.111901 8.152967 8.923518 8.973665 2.545900 10.325435 10.363168 10.978840 3.710220 4.656000 5.476530 0.000000 5.644241 7.679499 9.975330 8.444820 6.376978 3.866372 2.564292 7.168521 6.004208 4.731271 4.684482 7.165824 6.098261 9.701084 2.165833 1.094946 3.445596 10.880646 2.193066 3.923280 3.449006 8.185494 3.863952 6.448978 8.519433 0.000000 7.482320 8.655299 8.545240 8.040723 7.467901 2.509514 2.781503 6.658006 6.289916 3.874866 5.025890 5.797910 4.398836 8.841366 2.175837 3.448416 1.094137 10.317512 3.935571 2.188939 3.454990 6.420847 5.135356 3.941184 8.620818 4.332774 0.000000 6.115691 3.954693 3.176080 2.741024 4.928112 8.338210 9.033951 4.088724 4.991097 6.922065 6.346006 4.963740 6.309472 2.180647 10.436048 11.296423 11.122659 1.105468 12.682516 12.523401 13.248032 4.775295 7.110194 7.081071 2.581477 10.946222 10.638304 0.000000 7.339760 5.243767 2.568305 3.370913 6.082025 8.810704 9.678265 4.652161 5.844472 7.431360 7.118447 5.148651 6.546457 2.147310 11.037104 12.033562 11.555850 1.099070 13.388895 12.957835 13.815507 4.626340 8.015358 7.129420 3.617981 11.802784 10.941246 1.795261 0.000000 6.114417 3.951248 3.178122 2.740490 4.926687 8.341282 9.036458 4.089777 4.991556 6.924677 6.347491 4.966503 6.312710 2.181068 10.438936 11.298847 11.126250 1.105495 12.685252 12.527179 13.251408 4.778597 7.111393 7.085008 2.578712 10.947996 10.642201 1.785175 1.795317 0.000000 8.165362 10.210892 12.211270 10.859080 8.906313 5.718523 4.578943 9.534527 8.461058 6.880696 7.095705 9.340346 8.123729 12.057785 3.445098 2.175309 3.936751 13.304496 1.095060 3.448833 2.180936 10.287083 6.361243 8.225020 11.001767 2.532707 5.030625 13.399144 14.186669 13.401576 0.000000 9.526726 10.959099 11.061060 10.538655 9.712789 4.890319 4.694720 9.147071 8.658784 6.310851 7.317967 8.324326 6.925150 11.366869 3.440497 3.924436 2.170895 12.838538 3.445516 1.095692 2.180871 8.932815 7.199669 6.431911 11.073016 5.018972 2.526740 13.140204 13.467879 13.144407 4.350364 0.000000 9.797312 11.602395 12.656765 11.726833 10.294643 6.086893 5.348544 10.334770 9.531972 7.476455 8.123773 9.796186 8.435964 12.752054 3.922140 3.438070 3.442395 14.137892 2.180243 2.183256 1.095672 10.579958 7.667848 8.204865 12.074413 4.359253 4.359947 14.339393 14.896799 14.342920 2.512792 2.508275 0.000000 C14H12N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:18,21,19,20,16,17,13,12,11,14,15,10,8,9,4,7,6,5,3,1,2/E:(3,4)(5,6)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1,21.1/rA:33O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s1s2;;s6;s4;s5s8;s6;s9s10;s8;s10s12;s3s4;s7;s15;s15;s14;s16;s17;s19s20;s12;s11;s13;s4;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7795194 0.1161172 0.1011279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9046 LenP2D= 28900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -983.544368761251 -983.579067453862 -0.034698692612 -981.348656493296 2.230410960567 -983.682477917597 -2.333821424301 -983.563834124429 0.118643793167 -983.970837743806 -0.407003619377 -983.996922669171 -0.026084925365 -984.028896647176 -0.031973978005 -984.031480187652 -0.002583540476 -984.031838818632 -0.000358630979 -984.031926774513 -0.000087955882 -984.031941463508 -0.000014688995 -984.031944430087 -0.000002966578 -984.032092970653 -0.000148540566 -984.032073181492 0.000019789161 -984.032094502545 -0.000021321053 -984.032095580082 -0.000001077537 -984.032095583498 -0.000000003416 -984.032095687508 -0.000000104011 -984.032095694099 -0.000000006590 -984.032095694554 -0.000000000456 -984.032095694675 -0.000000000121 -984.032095694671 0.000000000004 -984.032095695 23 9.795243484814e+02 -5.247722081578e+03 1.808262679026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500118. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.06D+03 3.94D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.03D+03 1.08D+01. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.80D+00 1.78D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.00D-03 4.63D-03. 90 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.73D-07 7.94D-05. 22 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.94D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 6.12D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 510 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.277 9.234 215.877 0.022 0.016 76.555 956.838 66.915 544.001 0.139 0.080 115.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.300S 2018-02-13T18:26:41.000+01:00 -18.81473 -18.81448 -18.76576 -14.22611 -14.06169 -14.05252 -14.05189 -10.03318 -10.00402 -9.99364 -9.96106 -9.94929 -9.94331 -9.94129 -9.93232 -9.92663 -9.92407 -9.92352 -9.92316 -9.92121 -9.91790 -1.12229 -0.97876 -0.96583 -0.95545 -0.89249 -0.82298 -0.79710 -0.76379 -0.73813 -0.71046 -0.69245 -0.68218 -0.65968 -0.63756 -0.59993 -0.57109 -0.55847 -0.55176 -0.53246 -0.50615 -0.49191 -0.48211 -0.47570 -0.46827 -0.45006 -0.44898 -0.42991 -0.42711 -0.41788 -0.41087 -0.40494 -0.39724 -0.39128 -0.39007 -0.37596 -0.37312 -0.36699 -0.34717 -0.34623 -0.34539 -0.32817 -0.32386 -0.31457 -0.29859 -0.28267 -0.27511 -0.26895 -0.25584 -0.25061 -0.24356 -0.22724 -0.21642 -0.19385 -0.15181 -0.13200 -0.06596 -0.05780 -0.05229 -0.03259 -0.01004 0.03866 0.06373 0.08262 0.09046 0.09134 0.09440 0.10783 0.11569 0.11999 0.12619 0.12786 0.13668 0.14266 0.14527 0.15174 0.15955 0.16292 0.16631 0.17070 0.18320 0.18616 0.20236 0.20416 0.22120 0.22572 0.23217 0.24144 0.24652 0.24796 0.25560 0.26359 0.26456 0.27209 0.27860 0.28322 0.28642 0.29131 0.30540 0.31380 0.32038 0.32221 0.32775 0.32931 0.33380 0.33961 0.34218 0.34784 0.35656 0.36759 0.37101 0.37337 0.37738 0.38455 0.38491 0.39080 0.39456 0.39982 0.40723 0.40921 0.41128 0.42395 0.44762 0.46021 0.46181 0.47251 0.48151 0.48217 0.48708 0.50599 0.51353 0.53457 0.54995 0.56182 0.57593 0.58038 0.58344 0.60220 0.60225 0.61165 0.61249 0.61721 0.61784 0.63660 0.64227 0.66191 0.66839 0.67616 0.68855 0.70866 0.71816 0.72050 0.75299 0.75824 0.80155 0.80565 0.82296 0.88280 0.89310 0.90524 0.90776 0.91032 0.92444 0.93793 0.95671 0.97713 0.98393 0.99725 1.01235 1.02404 1.03090 1.03891 1.06450 1.08063 1.09473 1.11528 1.14839 1.15428 1.18878 1.23564 1.26111 1.27196 1.27727 1.33616 1.36481 1.38805 1.44527 1.47137 1.49195 1.54026 1.57918 1.66321 1.73525 22.24368 22.26359 22.38918 22.52273 22.53784 22.54657 22.57088 22.59788 22.61663 22.62578 22.65438 22.68116 22.74643 22.75173 31.33089 31.46291 31.49226 31.58434 41.44057 41.51733 41.54152 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 O O O N N N N 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 -0.182400 -0.258473 -0.241281 -0.432856 0.027582 -0.108739 -0.112952 0.356703 0.214499 0.193441 -0.412859 -0.298290 -0.365791 0.217594 0.180453 -0.335082 -0.295049 -0.784225 -0.201523 -0.198348 -0.231651 0.324120 0.327659 0.261460 0.361850 0.256570 0.275390 0.247131 0.266426 0.246999 0.235409 0.232044 0.234191 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 O O N N N N C C C C C C C C C C C C C C -0.182400 -0.258473 -0.241281 -0.071006 0.027582 -0.108739 -0.112952 0.356703 0.214499 0.193441 -0.085200 0.025829 -0.104332 0.217594 0.180453 -0.078512 -0.019659 -0.023669 0.033886 0.033695 0.002540 0.00000 6.25062073e-01 -4.83235402e-01 2.88067715e-03 4.86276578e+02 9.23361199e+00 2.15877025e+02 2.18211971e-02 1.58071697e-02 7.65549940e+01 -43.5177 -7.9931 -0.0011 -0.0008 -0.0006 4.2961 5.4329 17.9458 30.1739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.5145 17.8582 30.1514 50.0807 50.9962 76.1178 92.3442 135.3641 138.1967 155.2767 160.4612 214.0713 219.2163 277.8070 289.5098 338.5151 356.3746 394.1494 405.3012 405.8931 429.3644 478.6735 505.1150 507.7233 542.2698 572.1089 592.3484 608.8928 613.3279 666.6909 681.3552 687.5972 698.2234 732.1152 765.4240 784.4958 814.6440 853.0978 856.6375 879.0515 906.2216 929.5333 945.8002 947.9454 960.8766 985.9828 987.6598 989.6416 1003.8124 1009.6786 1014.6503 1036.2895 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