Gaussian 09 GINC-KIMIK2070 CBGUSER 000267072 EM64L-G09RevD.01 3-Mar-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 299.0739609999999 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15901.inp" -scrdir="/scratch/" chk=000267072.chk nprocshared=4 mem=3GB #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 000267072 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 31 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 18 18 18 19 19 19 20 20 20 2 9 10 11 15 16 17 12 18 13 19 14 20 15 21 16 22 17 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 1.4678 1.7716 1.7622 1.7726 1.2235 1.2327 1.2256 1.4088 1.4601 1.4087 1.459 1.3868 1.4594 1.4055 1.0492 1.3967 1.0455 1.3978 1.0574 1.4476 1.0271 1.435 1.0289 1.4444 1.0235 1.0969 1.0922 1.0965 1.0974 1.0921 1.0967 1.0961 1.0897 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 9 9 10 12 13 14 1 1 15 1 1 16 1 1 17 6 6 15 7 7 16 8 8 17 3 3 9 4 4 10 5 5 11 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 6 7 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 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 18 19 20 15 21 21 16 22 22 17 23 23 15 24 24 16 25 25 17 26 26 9 12 12 10 13 13 11 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.4742 115.9855 112.495 106.4187 102.2561 102.5812 110.427 110.7147 115.4672 121.6675 115.8283 119.3725 109.7102 123.4278 126.7739 123.398 117.0315 119.4627 111.9348 103.3274 117.0299 112.5529 103.3827 116.4982 114.4923 110.6578 117.4612 122.3862 122.3995 115.0206 114.6718 125.7046 119.0661 123.0799 122.7944 114.0388 109.7682 110.9787 100.5341 111.6506 111.5296 111.8672 100.4247 111.0735 109.7938 111.7509 111.3727 111.8791 110.3297 111.5222 100.6554 112.3903 110.2986 111.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 10 11 11 2 2 9 9 11 11 2 2 9 9 10 10 18 18 12 12 12 19 19 13 13 13 20 20 14 14 14 1 1 21 21 1 1 22 22 1 1 23 23 6 6 24 24 7 7 25 25 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 18 18 18 13 13 19 19 19 14 14 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 15 21 15 21 15 21 16 22 16 22 16 22 17 23 17 23 17 23 15 24 27 28 29 16 25 30 31 32 17 26 33 34 35 3 12 3 12 4 13 4 13 5 14 5 14 3 9 3 9 4 10 4 10 5 11 5 11 84.7938 -75.0593 -144.9394 55.2075 -37.6984 162.4485 73.7865 -103.0045 -56.1879 127.021 -163.1966 20.0124 98.7574 -85.045 -136.7471 39.4504 -26.5747 149.6228 -85.5923 147.6181 67.7551 -56.1409 -174.633 83.537 -149.9215 174.5994 56.2602 -68.0115 -69.4265 66.0798 65.2928 -60.353 -178.2097 13.701 -161.3516 172.8614 -2.1913 7.5261 179.4526 -175.8176 -3.8911 6.2322 -177.075 -169.8775 6.8152 29.5028 -155.4453 148.4779 -36.4701 -33.7306 155.3117 -152.8796 36.1627 -1.1737 -177.8772 -133.5237 49.7728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9908 LenP2D= 30073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.22D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00368 0.00899 0.00901 0.00913 0.01119 0.01157 0.01184 0.01212 0.01245 0.01355 0.01361 0.01400 0.01470 0.01508 0.01551 0.01592 0.01727 0.01963 0.02181 0.04247 0.04806 0.05459 0.05673 0.08854 0.08984 0.09994 0.10060 0.10109 0.10538 0.10760 0.10771 0.10795 0.13689 0.14812 0.15403 0.15604 0.15754 0.15976 0.15987 0.15997 0.16000 0.16003 0.16005 0.16012 0.16018 0.16132 0.16534 0.17077 0.19144 0.21200 0.22239 0.22426 0.23272 0.23716 0.24134 0.24564 0.24970 0.25089 0.25284 0.25451 0.26867 0.27412 0.28359 0.29497 0.32707 0.33952 0.33987 0.34008 0.34043 0.34121 0.34159 0.34406 0.34571 0.34786 0.36038 0.37018 0.37465 0.37943 0.38047 0.38925 0.39421 0.39905 0.40196 0.41538 0.42907 0.43177 0.43495 0.44048 0.44545 0.44645 0.45122 0.50544 0.64077 0.67044 0.71212 0.88511 0.90981 0.93529 RFO step: Lambda=-3.34575189D-07. 1 2 3 0.00150719 0.00000197 0.00000000 0.00000096 0.00000039 0.00000039 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 A54 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 2.99392 3.33511 3.33725 3.33696 2.41469 2.41212 2.41417 2.71251 2.81687 2.72013 2.80929 2.71486 2.81580 2.64075 1.97024 2.64188 1.96563 2.64004 1.96813 2.62030 1.93243 2.63160 1.93383 2.62213 1.93268 2.08263 2.08811 2.08138 2.08137 2.08800 2.08403 2.08282 2.08816 2.08144 2.03491 2.02361 2.02640 1.77636 1.77746 1.78513 1.92129 1.92063 1.91954 2.14853 1.95126 2.18279 2.16099 1.94784 2.17389 2.13569 1.95447 2.19303 2.08342 1.97199 2.15551 2.07301 1.94467 2.12757 2.07941 1.96653 2.15227 2.15123 2.14514 1.98637 2.15492 2.15041 1.97603 2.14636 2.14659 1.98964 1.91442 1.93006 1.80918 1.93808 1.93548 1.93278 1.81027 1.93142 1.91854 1.93293 1.92925 1.93771 1.91491 1.93017 1.80954 1.93763 1.93505 1.93275 1.54055 -1.63670 -2.52314 0.58280 -0.68340 2.42253 1.60411 -1.56890 -0.62268 2.48750 -2.45640 0.65378 1.50340 -1.63914 -2.55035 0.59029 -0.71749 2.42315 -1.47166 2.05506 1.12368 -1.01966 -3.09174 1.46075 -2.21026 3.06166 0.98813 -1.15845 -1.47358 2.08466 1.12527 -1.01791 -3.09021 0.24230 -2.86811 -2.85884 0.31394 0.20023 -3.00455 -2.90589 0.17251 0.22832 -2.87701 -2.91219 0.26567 0.36449 -2.80817 3.07841 -0.09424 -0.22721 2.97738 -2.78189 0.42270 0.36138 -2.81649 3.03972 -0.13815 -0.00006 0.00004 0.00002 -0.00001 0.00008 0.00009 0.00008 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00004 0.00006 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00004 0.00003 0.00008 -0.00005 0.00010 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00006 0.00007 -0.00007 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00004 0.00011 -0.00008 0.00002 -0.00004 0.00003 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00008 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00010 -0.00001 0.00002 0.00014 -0.00003 0.00001 0.00013 0.00010 -0.00012 0.00023 -0.00009 -0.00014 -0.00012 0.00005 0.00007 0.00011 -0.00010 -0.00001 0.00012 0.00006 0.00005 0.00012 0.00011 0.00011 -0.00022 -0.00002 0.00006 0.00004 -0.00004 -0.00003 -0.00007 -0.00001 -0.00003 0.00009 -0.00005 -0.00005 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00005 0.00005 0.00000 -0.00002 -0.00004 -0.00003 0.00069 0.00065 0.00072 0.00067 0.00076 0.00071 -0.00012 -0.00018 -0.00009 -0.00015 -0.00010 -0.00015 0.00056 -0.00023 0.00041 -0.00037 0.00055 -0.00024 -0.00007 -0.00067 -0.00011 -0.00011 -0.00012 -0.00031 0.00029 0.00012 0.00011 0.00010 0.00011 0.00050 0.00010 0.00007 0.00008 -0.00026 0.00043 -0.00020 0.00048 0.00157 -0.00022 0.00164 -0.00015 -0.00001 0.00008 0.00088 0.00098 0.00005 -0.00063 0.00073 0.00005 -0.00044 0.00135 -0.00111 0.00068 0.00075 0.00065 0.00028 0.00019 -0.00013 0.00002 0.00015 -0.00004 0.00008 0.00009 0.00013 0.00003 -0.00005 -0.00009 0.00000 -0.00021 0.00024 -0.00001 0.00009 -0.00003 -0.00004 -0.00003 -0.00001 0.00006 0.00005 0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00008 0.00004 0.00004 -0.00016 0.00006 -0.00009 -0.00015 -0.00004 0.00033 -0.00023 0.00007 0.00019 0.00023 -0.00014 -0.00010 -0.00004 0.00006 -0.00002 -0.00023 0.00000 -0.00017 -0.00008 -0.00005 -0.00004 0.00054 0.00012 -0.00021 0.00004 -0.00003 -0.00003 0.00002 -0.00007 0.00002 -0.00007 0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00012 -0.00011 -0.00001 0.00006 0.00010 0.00006 -0.00107 -0.00032 -0.00109 -0.00034 -0.00122 -0.00046 0.00072 0.00060 0.00072 0.00059 0.00073 0.00060 -0.00108 0.00017 -0.00091 0.00033 -0.00109 0.00016 -0.00002 0.00100 0.00008 0.00008 0.00009 0.00027 -0.00003 -0.00016 -0.00013 -0.00012 -0.00040 -0.00137 0.00002 0.00009 0.00008 0.00063 0.00129 -0.00022 0.00044 -0.00001 -0.00049 0.00012 -0.00036 0.00020 0.00008 -0.00122 -0.00135 0.00119 0.00053 0.00008 -0.00057 -0.00046 0.00001 -0.00013 0.00035 -0.00130 -0.00118 -0.00012 0.00001 -0.00007 0.00008 0.00013 -0.00002 0.00008 0.00008 0.00009 0.00005 -0.00001 -0.00009 0.00003 -0.00010 0.00016 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00003 0.00006 -0.00002 0.00002 -0.00008 -0.00002 0.00007 0.00021 0.00000 -0.00002 0.00004 0.00011 -0.00009 -0.00003 0.00007 -0.00004 -0.00003 -0.00011 0.00007 -0.00012 0.00004 0.00006 0.00007 0.00032 0.00010 -0.00015 0.00008 -0.00007 -0.00006 -0.00005 -0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00007 -0.00006 -0.00001 0.00004 0.00007 0.00004 -0.00038 0.00033 -0.00037 0.00033 -0.00045 0.00025 0.00060 0.00042 0.00063 0.00045 0.00063 0.00045 -0.00052 -0.00006 -0.00050 -0.00004 -0.00054 -0.00008 -0.00009 0.00033 -0.00003 -0.00003 -0.00003 -0.00004 0.00026 -0.00003 -0.00002 -0.00003 -0.00029 -0.00087 0.00012 0.00016 0.00016 0.00037 0.00171 -0.00043 0.00092 0.00156 -0.00071 0.00176 -0.00051 0.00019 0.00016 -0.00033 -0.00037 0.00124 -0.00010 0.00081 -0.00053 -0.00090 0.00136 -0.00123 0.00103 -0.00056 -0.00052 0.00016 0.00020 2.99385 3.33519 3.33737 3.33695 2.41477 2.41220 2.41426 2.71255 2.81686 2.72004 2.80933 2.71476 2.81596 2.64076 1.97028 2.64188 1.96561 2.64001 1.96817 2.62033 1.93246 2.63156 1.93382 2.62214 1.93269 2.08263 2.08810 2.08137 2.08135 2.08800 2.08403 2.08279 2.08813 2.08143 2.03488 2.02364 2.02645 1.77634 1.77748 1.78505 1.92127 1.92070 1.91975 2.14854 1.95124 2.18283 2.16110 1.94775 2.17386 2.13576 1.95443 2.19300 2.08331 1.97206 2.15539 2.07305 1.94473 2.12764 2.07972 1.96663 2.15212 2.15131 2.14508 1.98632 2.15487 2.15032 1.97603 2.14638 2.14658 1.98963 1.91442 1.93007 1.80917 1.93807 1.93548 1.93278 1.81027 1.93142 1.91852 1.93293 1.92927 1.93772 1.91483 1.93011 1.80953 1.93767 1.93512 1.93279 1.54017 -1.63637 -2.52351 0.58313 -0.68386 2.42278 1.60471 -1.56848 -0.62206 2.48794 -2.45577 0.65423 1.50288 -1.63920 -2.55085 0.59025 -0.71803 2.42308 -1.47176 2.05539 1.12365 -1.01968 -3.09176 1.46071 -2.21000 3.06163 0.98811 -1.15848 -1.47387 2.08379 1.12539 -1.01775 -3.09006 0.24267 -2.86639 -2.85926 0.31486 0.20179 -3.00526 -2.90414 0.17200 0.22851 -2.87685 -2.91253 0.26530 0.36573 -2.80826 3.07922 -0.09477 -0.22811 2.97874 -2.78313 0.42372 0.36082 -2.81701 3.03988 -0.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000030 0.004888 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.328922e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 18 18 18 19 19 19 20 20 20 2 9 10 11 15 16 17 12 18 13 19 14 20 15 21 16 22 17 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 1.5843 1.7649 1.766 1.7658 1.2778 1.2764 1.2775 1.4354 1.4906 1.4394 1.4866 1.4366 1.4901 1.3974 1.0426 1.398 1.0402 1.397 1.0415 1.3866 1.0226 1.3926 1.0233 1.3876 1.0227 1.1021 1.105 1.1014 1.1014 1.1049 1.1028 1.1022 1.105 1.1015 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 9 9 10 12 13 14 1 1 15 1 1 16 1 1 17 6 6 15 7 7 16 8 8 17 3 3 9 4 4 10 5 5 11 6 6 6 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 1 1 1 1 1 1 6 7 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 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 18 19 20 15 21 21 16 22 22 17 23 23 15 24 24 16 25 25 17 26 26 9 12 12 10 13 13 11 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.5915 115.9444 116.104 101.7781 101.8409 102.2802 110.082 110.0441 109.9817 123.1019 111.7989 125.0646 123.8155 111.6031 124.5549 122.3658 111.9831 125.6511 119.3712 112.9868 123.5016 118.7746 111.4216 121.9009 119.1411 112.6738 123.3162 123.2562 122.9076 113.8108 123.468 123.2091 113.218 122.9772 122.9905 113.9979 109.6884 110.584 103.6582 111.0438 110.8946 110.7402 103.7209 110.662 109.9242 110.7489 110.5381 111.0224 109.7161 110.5906 103.6788 111.0183 110.8703 110.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 11 11 2 2 9 9 11 11 2 2 9 9 10 10 18 18 12 12 12 19 19 13 13 13 20 20 14 14 14 1 1 21 21 1 1 22 22 1 1 23 23 6 6 24 24 7 7 25 25 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 18 18 18 13 13 19 19 19 14 14 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 15 21 15 21 15 21 16 22 16 22 16 22 17 23 17 23 17 23 15 24 27 28 29 16 25 30 31 32 17 26 33 34 35 3 12 3 12 4 13 4 13 5 14 5 14 3 9 3 9 4 10 4 10 5 11 5 88.2671 -93.776 -144.5651 33.3918 -39.1561 138.8007 91.9088 -89.8912 -35.677 142.523 -140.7414 37.4586 86.1384 -93.916 -146.1245 33.8211 -41.1091 138.8365 -84.3201 117.7462 64.3819 -58.4221 -177.1435 83.6951 -126.6388 175.4204 56.6157 -66.3745 -84.4298 119.4422 64.4733 -58.3218 -177.0561 13.8829 -164.3304 -163.7993 17.9874 11.4724 -172.1478 -166.4954 9.8844 13.0816 -164.8403 -166.8563 15.2218 20.8836 -160.8961 176.38 -5.3997 -13.0183 170.5912 -159.3908 24.2187 20.7055 -161.3729 174.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0739609999999 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.467836 0.000000 3.042954 3.746431 0.000000 2.569064 3.045610 4.828023 0.000000 3.078911 3.897328 4.910736 4.816861 0.000000 5.144054 5.858102 2.709019 5.888738 7.268857 0.000000 4.907742 5.288345 7.471684 2.791032 5.944408 8.459623 0.000000 5.177499 5.923537 5.712123 7.298159 2.693232 8.084340 8.589547 0.000000 1.771613 2.744099 2.305320 2.564472 4.435096 3.599147 5.237578 6.229982 0.000000 1.762228 2.743474 4.493716 2.215298 2.637557 6.311676 3.620954 5.213137 2.830008 0.000000 1.772645 2.699599 2.671204 4.224613 2.307767 5.213787 6.334211 3.625406 2.759384 2.758367 0.000000 4.053635 4.704622 2.343127 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4.416075 6.960898 6.891576 2.359434 8.802102 6.615176 3.055768 7.424982 9.242285 0.000000 5.640310 6.099293 6.633221 7.726468 2.987385 9.165865 8.803879 1.459417 6.979837 5.594636 4.292805 8.723676 7.551656 2.406998 7.299144 6.954126 3.012502 9.487544 9.845137 0.000000 2.420571 3.191004 3.226639 1.998302 5.126911 3.893262 4.654837 7.125569 1.049222 3.059911 3.714614 2.563719 4.052276 5.978367 2.126736 2.834530 4.846009 4.828071 4.538828 7.836595 0.000000 2.495667 3.450869 5.027170 3.203771 1.909606 6.983399 4.057084 4.537664 3.673450 1.045482 2.887808 6.000497 2.752341 4.034914 4.790331 2.189058 2.669364 7.822256 4.992395 4.858634 4.012870 0.000000 2.442150 3.229362 1.909542 4.855065 3.233421 4.550469 7.175436 3.914915 2.877368 3.687067 1.057394 4.080448 6.048932 2.541113 2.681450 4.810726 2.127389 4.851323 7.668622 4.737600 3.920657 3.894228 0.000000 4.389567 5.151638 3.181176 4.348787 6.834204 1.925323 6.780995 8.245528 2.622807 5.252382 5.042840 1.027109 6.212168 7.010516 2.121736 5.153463 6.253903 3.134552 6.311619 9.222029 2.423484 6.062014 4.746794 0.000000 4.351645 4.954543 7.065392 3.212677 4.404058 8.497931 1.927168 6.984704 5.109902 2.672352 5.367302 7.337579 1.028937 6.638693 6.463014 2.106079 5.291152 9.503108 3.147471 7.135793 4.887556 2.624787 6.327635 7.088292 0.000000 4.388561 4.923890 4.293060 6.855765 3.135677 6.818022 8.703848 1.993079 5.317031 5.096792 2.671363 6.565301 7.456330 1.023543 5.205691 6.459489 2.120735 6.955194 9.464466 2.696790 6.325093 4.787301 2.545157 7.226780 7.404368 0.000000 5.252797 5.617626 2.384840 6.681240 7.250514 2.101949 9.426633 7.688826 4.221415 6.782487 4.981458 2.678024 8.635032 6.343703 2.854025 7.307232 6.198693 1.096874 9.356863 8.634999 4.830087 7.390516 4.084299 3.629413 9.280861 6.047386 0.000000 6.053806 6.293507 3.642691 6.866888 8.494333 2.113374 9.579056 9.281476 4.722335 7.515729 6.244931 2.602167 9.010558 7.919845 3.518763 7.726141 7.563818 1.092151 9.277097 10.199225 4.970486 8.284174 5.503864 3.302055 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4.404874 6.831158 7.081947 2.397674 8.321439 6.805296 3.150658 7.090475 9.457441 0.000000 5.807916 6.278951 6.791761 8.191988 3.176878 9.475578 8.900177 1.490059 7.152752 5.899402 4.455385 8.836911 7.485622 2.397340 7.475466 7.198264 3.157958 9.890558 9.508738 0.000000 2.359741 3.363247 3.300878 1.854600 4.980137 3.973793 4.622322 6.989507 1.042606 2.728369 3.572650 2.610051 3.910872 5.831211 2.171145 2.567123 4.698827 4.951990 4.852261 7.847757 0.000000 2.356545 3.322222 5.001231 3.299696 1.904378 7.009499 4.012241 4.622130 3.587248 1.040166 2.763435 5.847741 2.578360 3.966013 4.716642 2.164718 2.618093 7.868376 4.785984 5.073097 3.704458 0.000000 2.362157 3.359018 1.875375 4.958436 3.304264 4.601946 7.059016 3.989638 2.735708 3.581505 1.041488 3.934679 5.781533 2.617158 2.585218 4.682382 2.175439 5.046515 7.416741 4.950923 3.697445 3.729373 0.000000 4.297498 5.061584 3.271266 3.961203 6.971396 2.062162 6.658413 8.444488 2.552879 5.079389 5.062974 1.022599 6.173529 7.199554 2.129240 4.908136 6.368943 3.095123 6.549935 9.475349 2.407317 5.991885 4.682738 0.000000 4.290245 4.998480 6.989490 3.249942 4.072787 8.446938 2.048210 6.695461 5.067645 2.557801 5.126326 7.201069 1.023339 6.287426 6.378034 2.119596 4.998431 9.483133 3.137011 7.019238 4.674052 2.427474 6.021071 7.014383 0.000000 4.306165 5.074745 3.999700 6.931137 3.270525 6.616730 8.509057 2.059777 5.083902 5.066477 2.556632 6.215405 7.112912 1.022728 4.933179 6.336048 2.128438 6.938258 8.880845 3.102681 5.969960 4.708224 2.412006 7.010748 7.069926 0.000000 5.381701 5.807706 2.580518 6.829892 7.602097 2.131542 9.571752 8.068942 4.282773 6.857948 5.255135 2.688775 8.705599 6.746577 2.948858 7.357636 6.531235 1.102081 9.637978 9.075772 4.975758 7.484748 4.358267 3.580877 9.306494 6.113683 0.000000 6.074060 6.378367 3.820654 6.829005 8.702499 2.145024 9.614549 9.565746 4.692879 7.423527 6.411201 2.655798 8.981293 8.214470 3.573042 7.625312 7.776099 1.104980 9.621442 10.552716 5.072758 8.221401 5.665201 3.097735 9.704255 7.697271 1.819375 0.000000 6.806347 7.389567 3.992452 7.677991 9.012527 2.051937 10.380597 9.403763 5.426268 8.084432 6.716375 3.298284 9.671496 8.168566 4.093856 8.371234 7.968409 1.101420 10.214132 10.539463 5.893687 8.764315 5.815605 3.922176 10.383789 7.504026 1.814814 1.815515 0.000000 6.850943 7.727625 8.721299 4.012531 7.555785 8.956280 2.049363 9.893755 6.596292 5.401043 7.890019 7.884610 3.298635 9.410027 7.720508 4.094102 8.165307 10.251783 1.101415 10.549427 5.705990 5.798640 8.471558 7.258793 3.939758 9.976316 10.499657 10.345042 10.998445 0.000000 6.150043 7.264764 7.932009 3.847664 6.300408 8.485774 2.142444 8.399649 6.048953 4.583076 6.840728 7.490040 2.641033 8.065553 7.114313 3.543974 6.924964 9.822193 1.104922 9.120275 5.341882 4.759464 7.441713 7.061270 3.175817 8.654421 9.954524 10.099594 10.528908 1.815559 0.000000 5.473917 6.531458 7.007551 2.633001 6.510657 7.175311 2.131577 8.729433 4.971540 4.229902 6.446765 6.140294 2.707308 8.106088 5.999643 2.952780 6.895069 8.494743 1.102821 9.542065 4.087550 4.788178 6.905668 5.559182 3.638904 8.555007 8.745433 8.650280 9.222555 1.811522 1.819703 0.000000 5.358985 5.732679 6.841963 7.616305 2.579937 9.529908 8.143499 2.131475 6.852304 5.273180 4.276883 8.741650 6.746668 2.688469 7.369141 6.548915 2.946233 10.000113 8.870529 1.102183 7.463432 4.386278 4.969414 9.292638 6.194390 3.589005 9.226074 10.578428 10.735217 9.877398 8.527234 8.982917 0.000000 6.063073 6.332050 6.827787 8.713660 3.820742 9.583708 9.638676 2.144631 7.418128 6.432890 4.688824 8.992394 8.208498 2.653508 7.626728 7.791214 3.570739 9.833110 10.302385 1.105006 8.203201 5.699599 5.061074 9.698979 7.774868 3.112368 8.937556 10.472639 10.473240 11.348711 9.989244 10.276945 1.819203 0.000000 6.789627 7.329264 7.723853 8.995785 3.990107 10.338363 9.487736 2.051756 8.088939 6.723317 5.424933 9.748760 8.108555 3.298256 8.408194 7.956953 4.091771 10.801383 10.034317 1.101451 8.742779 5.835107 5.899843 10.377187 7.587843 3.926576 10.003932 11.508869 11.401252 11.058920 9.543852 10.132215 1.814658 1.815545 0.000000 0.2347688 0.2235131 0.1293997 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= 222 222 222 222 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9854 LenP2D= 29808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.90D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 222 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.77921265904 -1431.07463129842 0.704581360617 -1432.13545726029 -1.060825961873 -1432.26017564600 -0.124718385706 -1432.39151821344 -0.131342567438 -1432.40481650710 -0.013298293668 -1432.40906630495 -0.004249797849 -1432.40942036456 -0.000354059609 -1432.40946589614 -0.000045531579 -1432.40947041644 -0.000004520298 -1432.40959414539 -0.000123728949 -1432.40959240756 0.000001737833 -1432.40959508939 -0.000002681832 -1432.40959518667 -0.000000097286 -1432.40959521576 -0.000000029085 -1432.40959521783 -0.000000002073 -1432.40959521808 -0.000000000248 -1432.40959521817 -0.000000000090 -1432.40959521814 0.000000000026 -1432.40959522 19 1.428088754375e+03 -7.109991217372e+03 2.380500589274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81068530e-02 -1.52492981e-01 6.85213065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015319923 0.017116768 0.115809563 0.008733949 -0.005856337 -0.133145450 -0.034149512 0.050237253 -0.005529625 0.060737358 -0.009381780 -0.020943562 -0.026407385 -0.054699338 0.009773320 0.005347072 0.022965925 0.016248479 0.014548216 -0.023215438 -0.011964014 -0.019272805 0.002438422 0.030256549 0.025212622 0.001673468 0.007731593 -0.010394683 -0.020210976 0.014697505 -0.006565773 0.021340930 0.009667085 -0.019032712 -0.029389549 -0.003814741 -0.021991419 0.030545392 -0.008384511 0.028078314 -0.010975721 -0.019941570 0.037055797 -0.047195162 0.003352640 -0.050650842 -0.007083811 0.029062393 0.021263009 0.054389572 -0.003914933 -0.001184780 0.007853867 0.007104009 0.005491626 -0.007370376 -0.007380210 -0.007133312 -0.009942403 0.005441662 -0.017604363 0.009299797 -0.003480393 0.008447970 0.009257124 -0.008657791 0.001554297 -0.020564162 -0.001075127 0.000070182 -0.009202672 -0.005911279 -0.004606395 0.007594891 0.005914489 0.008362260 0.008443928 -0.003023278 -0.001780106 0.002482896 -0.002439192 0.006088481 -0.000462944 -0.005705047 0.001164094 0.007764482 -0.003390387 0.007669966 -0.001607704 0.002698808 0.000085035 -0.000957010 0.008479492 0.003722346 0.001771191 0.000345989 0.000037777 -0.003053611 -0.003911362 -0.002096095 0.007312400 -0.009707043 -0.005480268 -0.001319314 -0.004264060 0.133145450 0.024973585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.46955560735 -1432.46958707056 -0.000031463206 -1432.46958655884 0.000000511718 -1432.46958740267 -0.000000843831 -1432.46958745553 -0.000000052863 -1432.46958748115 -0.000000025613 -1432.46958748307 -0.000000001923 -1432.46958748331 -0.000000000236 -1432.46958748332 -0.000000000018 -1432.46958748 9 1.426785715911e+03 -7.045580829102e+03 2.349194577215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.02061 1.11154 0.45885 0.24605 0.42727 1.13262 0.85908 0.97050 0.92799 1.36029 0.90561 1.06823 0.46410 0.15175 0.36400 1.13262 0.85908 0.97115 0.92606 1.14270 1.07562 1.11574 0.31208 0.34318 0.32367 1.13262 0.85908 0.97053 0.92775 0.89032 1.36413 1.07955 0.16643 0.45013 0.36442 1.15916 0.83116 0.80469 0.83828 1.00246 0.98307 1.13415 0.36280 0.24180 0.46839 1.15915 0.83118 0.80402 0.83985 0.99853 0.95703 1.16519 0.28174 0.29189 0.49455 1.15916 0.83116 0.80523 0.83738 0.96321 1.04282 1.11290 0.23552 0.37053 0.46155 1.15926 0.83109 0.83677 0.71217 0.97606 0.94329 1.12695 0.16247 0.19718 0.37764 1.15929 0.83104 0.83955 0.71987 0.92159 0.87767 1.23731 0.15490 0.10947 0.47081 1.15926 0.83108 0.83742 0.71430 0.90370 0.98591 1.15440 0.16515 0.17752 0.39335 1.17451 0.81455 0.79942 0.08841 0.84950 0.84399 0.79196 -0.00147 0.06932 0.12483 1.17452 0.81453 0.80056 0.09267 0.85931 0.84725 0.77567 0.04462 0.01099 0.14153 1.17451 0.81454 0.79969 0.08749 0.83452 0.85444 0.79658 0.04846 0.02416 0.11907 1.17441 0.81430 0.75478 0.67737 0.98161 0.73735 0.90150 0.20553 0.08288 0.15884 1.17440 0.81431 0.75457 0.67532 0.90798 0.97957 0.73462 0.16346 0.20417 0.07920 1.17441 0.81430 0.75476 0.67710 0.79513 0.96713 0.85829 0.11104 0.19698 0.13906 0.45240 0.14044 0.45435 0.13509 0.45306 0.13743 0.48899 0.18672 0.48923 0.18424 0.48932 0.18739 0.50899 0.22732 0.51217 0.26732 0.51145 0.25836 0.51126 0.25567 0.51188 0.26663 0.51023 0.23605 0.50898 0.22743 0.51216 0.26748 0.51149 0.25880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P O O O O O O O N N N N N N C C C C C C H H H H H H H H H H H H H H H 1.398116 -0.507865 -0.351155 -0.344451 -0.351806 -0.204150 -0.201908 -0.204955 -0.825951 -0.823127 -0.819455 -0.322874 -0.321504 -0.322078 0.444982 0.438341 0.446542 -0.488566 -0.487608 -0.488210 0.407159 0.410560 0.409515 0.324288 0.326536 0.323294 0.263689 0.220510 0.230189 0.233066 0.221494 0.253720 0.263593 0.220358 0.229711 0.00000 -2.75391969e-02 1.91915881e-01 1.35442977e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0700 0.4878 3.4426 3.4777 -99.8428 -104.8295 -139.4780 2.7585 4.6172 -8.0936 14.8740 9.8873 -24.7612 2.7585 4.6172 -8.0936 -57.7014 -5.4787 -84.5342 12.0386 58.7849 -43.1603 1.1472 -34.5278 8.1210 -28.8337 -4027.3180 -4157.2386 -861.0366 -20.4830 -4.1223 117.8271 -223.2928 -20.1129 -92.2306 -1327.6922 -1039.1041 -862.4601 -81.9316 83.0855 -58.9473 0 -1432.4695875 9.896E-9 5.228E-5 11.058438,7.3509323,-18.4093703,2.0508845,3.4327707,-6.0173879 C01 [X(C6H15N6O7P1)] -0.0275392 0.1919159 1.3544298 @ -0.000032643 0.000046758 -0.000108339 0.000002590 -0.000007102 0.000060230 -0.000020451 0.000101175 -0.000040350 0.000074969 0.000078081 0.000144134 -0.000043861 -0.000069565 -0.000018969 -0.000008898 0.000042541 0.000024582 -0.000030642 0.000053267 0.000004491 0.000064693 0.000016798 0.000013691 0.000022044 -0.000012253 -0.000006950 0.000035711 -0.000037154 0.000092129 -0.000068356 -0.000077785 0.000015212 0.000031015 0.000006135 -0.000084520 0.000012066 0.000010036 0.000022803 -0.000065760 -0.000044264 0.000064231 -0.000004791 -0.000084674 0.000137932 -0.000105491 -0.000121398 -0.000277782 0.000098420 0.000084778 -0.000012383 0.000008417 -0.000002018 -0.000012245 0.000018767 -0.000021864 0.000022910 -0.000066935 -0.000012022 -0.000053966 0.000013840 -0.000012820 -0.000022890 -0.000006756 0.000022025 0.000015744 0.000028148 0.000027365 0.000011257 -0.000002827 -0.000020733 -0.000021720 0.000012647 -0.000003298 0.000026241 0.000025069 0.000022408 -0.000018776 -0.000002382 0.000002548 -0.000004119 -0.000006941 0.000004442 -0.000000449 -0.000005046 -0.000002723 -0.000011744 -0.000002663 0.000014017 0.000003923 0.000006056 -0.000000195 -0.000000207 0.000005716 0.000002105 -0.000002899 0.000002437 0.000004761 0.000013940 0.000003843 -0.000014257 0.000014258 0.000007996 0.000004887 0.000010597 299.0739609999999 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000267072 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C6H15N6O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0739609999999 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000267072-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 000267072 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 31 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000065 0.033109 0.009906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.501648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.1309001652 238 552 238 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0739609999999 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.584313 0.000000 3.104209 3.945769 0.000000 3.120912 3.992741 5.024125 0.000000 3.080079 3.877387 5.052134 5.055431 0.000000 5.215675 6.034375 2.821930 5.700166 7.515094 0.000000 5.214047 5.948932 7.564359 2.803686 5.838734 8.357814 0.000000 5.207468 5.997640 5.765982 7.478289 2.819771 8.314602 8.399094 0.000000 1.764863 2.850966 2.354567 2.717838 4.500900 3.642723 5.373314 6.283487 0.000000 1.765996 2.841995 4.501158 2.356258 2.740815 6.271874 3.659607 5.342957 2.739684 0.000000 1.765846 2.844329 2.728558 4.490863 2.350899 5.341521 6.338979 3.645471 2.740790 2.750182 0.000000 3.992400 4.781857 2.341073 4.385509 6.563617 1.435397 7.121973 7.784277 2.332382 5.026457 4.471440 0.000000 4.011854 4.858408 6.505185 2.348552 4.402151 7.690304 1.439430 6.988422 4.451283 2.329972 4.996383 6.447457 0.000000 3.991250 4.761692 4.426370 6.541244 2.342618 7.083878 7.861810 1.436640 5.034299 4.481960 2.335357 6.504352 6.438606 0.000000 2.785917 3.709010 1.277800 3.990592 5.247663 2.436268 6.666018 6.473824 1.397424 4.000067 3.094182 1.386602 5.759668 5.164536 0.000000 2.796638 3.737401 5.222883 1.276439 4.025465 6.423181 2.437430 6.592799 3.083603 1.398021 3.994243 5.132715 1.392583 5.792609 4.424440 0.000000 2.776906 3.674202 4.020398 5.237600 1.277526 6.623680 6.544959 2.435314 4.003886 3.106429 1.397047 5.809764 5.119142 1.387573 4.449651 4.441984 0.000000 5.823469 6.335696 3.178200 6.765171 8.196209 1.490626 9.515158 8.821434 4.458340 7.152802 5.886194 2.398267 8.786790 7.521000 3.160385 7.453293 7.197949 0.000000 5.880674 6.861827 7.745553 3.201605 6.514859 8.162660 1.486614 8.815941 5.676821 4.404874 6.831158 7.081946 2.397674 8.321439 6.805296 3.150658 7.090475 9.457442 0.000000 5.807916 6.278951 6.791760 8.191988 3.176877 9.475578 8.900177 1.490059 7.152753 5.899401 4.455384 8.836911 7.485622 2.397340 7.475466 7.198264 3.157958 9.890558 9.508738 0.000000 2.359741 3.363246 3.300878 1.854601 4.980137 3.973793 4.622322 6.989507 1.042606 2.728370 3.572651 2.610050 3.910872 5.831210 2.171145 2.567123 4.698827 4.951990 4.852262 7.847756 0.000000 2.356546 3.322222 5.001231 3.299696 1.904378 7.009499 4.012241 4.622129 3.587248 1.040165 2.763435 5.847741 2.578360 3.966013 4.716641 2.164719 2.618094 7.868377 4.785985 5.073097 3.704458 0.000000 2.362158 3.359018 1.875375 4.958436 3.304265 4.601947 7.059016 3.989638 2.735708 3.581505 1.041489 3.934679 5.781533 2.617158 2.585218 4.682382 2.175440 5.046516 7.416741 4.950923 3.697445 3.729373 0.000000 4.297498 5.061583 3.271267 3.961203 6.971397 2.062162 6.658413 8.444488 2.552878 5.079390 5.062975 1.022599 6.173529 7.199554 2.129240 4.908135 6.368944 3.095124 6.549935 9.475348 2.407316 5.991885 4.682738 0.000000 4.290246 4.998480 6.989491 3.249942 4.072787 8.446938 2.048210 6.695461 5.067646 2.557800 5.126326 7.201069 1.023339 6.287427 6.378034 2.119596 4.998432 9.483133 3.137011 7.019239 4.674053 2.427474 6.021072 7.014383 0.000000 4.306166 5.074745 3.999700 6.931137 3.270525 6.616731 8.509056 2.059776 5.083903 5.066477 2.556633 6.215405 7.112912 1.022727 4.933180 6.336048 2.128438 6.938259 8.880845 3.102680 5.969960 4.708224 2.412007 7.010749 7.069926 0.000000 5.381701 5.807706 2.580518 6.829893 7.602098 2.131543 9.571752 8.068942 4.282773 6.857948 5.255136 2.688776 8.705600 6.746577 2.948859 7.357636 6.531235 1.102082 9.637979 9.075772 4.975758 7.484749 4.358267 3.580878 9.306495 6.113683 0.000000 6.074059 6.378366 3.820655 6.829005 8.702499 2.145025 9.614549 9.565746 4.692879 7.423528 6.411202 2.655798 8.981293 8.214470 3.573042 7.625312 7.776100 1.104980 9.621442 10.552716 5.072758 8.221401 5.665201 3.097736 9.704255 7.697271 1.819375 0.000000 6.806347 7.389567 3.992452 7.677990 9.012527 2.051937 10.380597 9.403764 5.426268 8.084433 6.716376 3.298284 9.671496 8.168566 4.093857 8.371234 7.968410 1.101419 10.214132 10.539462 5.893686 8.764315 5.815605 3.922176 10.383789 7.504027 1.814814 1.815515 0.000000 6.850943 7.727625 8.721299 4.012531 7.555785 8.956280 2.049362 9.893755 6.596292 5.401043 7.890019 7.884609 3.298635 9.410027 7.720507 4.094101 8.165307 10.251783 1.101414 10.549427 5.705990 5.798640 8.471558 7.258793 3.939758 9.976316 10.499657 10.345042 10.998445 0.000000 6.150043 7.264764 7.932009 3.847664 6.300408 8.485774 2.142444 8.399648 6.048953 4.583076 6.840727 7.490039 2.641033 8.065553 7.114312 3.543974 6.924964 9.822193 1.104922 9.120275 5.341882 4.759464 7.441713 7.061270 3.175817 8.654421 9.954524 10.099594 10.528907 1.815559 0.000000 5.473918 6.531458 7.007552 2.633002 6.510658 7.175311 2.131577 8.729434 4.971541 4.229903 6.446766 6.140294 2.707309 8.106089 5.999643 2.952781 6.895070 8.494743 1.102821 9.542066 4.087551 4.788178 6.905669 5.559182 3.638905 8.555008 8.745433 8.650280 9.222555 1.811521 1.819703 0.000000 5.358986 5.732679 6.841963 7.616305 2.579937 9.529909 8.143500 2.131476 6.852305 5.273180 4.276883 8.741650 6.746669 2.688470 7.369141 6.548915 2.946233 10.000114 8.870529 1.102183 7.463433 4.386278 4.969415 9.292639 6.194391 3.589005 9.226075 10.578428 10.735218 9.877398 8.527234 8.982918 0.000000 6.063073 6.332051 6.827787 8.713660 3.820741 9.583709 9.638677 2.144631 7.418128 6.432890 4.688824 8.992395 8.208498 2.653509 7.626728 7.791215 3.570739 9.833111 10.302385 1.105005 8.203201 5.699599 5.061074 9.698980 7.774869 3.112368 8.937557 10.472639 10.473240 11.348711 9.989243 10.276946 1.819203 0.000000 6.789627 7.329263 7.723853 8.995784 3.990106 10.338363 9.487736 2.051756 8.088939 6.723316 5.424932 9.748760 8.108555 3.298256 8.408193 7.956953 4.091770 10.801383 10.034317 1.101451 8.742779 5.835106 5.899843 10.377186 7.587842 3.926575 10.003932 11.508868 11.401251 11.058919 9.543851 10.132215 1.814658 1.815544 0.000000 C6H15N6O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0739609999999 AuxInfo=1/0/N:18,19,20,15,16,17,12,13,14,9,10,11,3,4,5,2,6,7,8,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(17,18,19)/CRV:4.3,5.3,6.3,13.1,14.1,15.1,16.1,20.4/rA:35P4O1O1O1O1OOONNNNNNC3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;;;;;;;s1;s1;s1;s6;s7;s8;s3s9s12;s4s10s13;s5s11s14;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2347688 0.2235131 0.1293997 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9854 LenP2D= 29808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.90D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1431.82739685819 -1430.80968912414 1.017707734045 -1431.89934414201 -1.089655017866 -1432.37563841902 -0.476294277017 -1432.41433707873 -0.038698659705 -1432.46429504909 -0.049957970358 -1432.46779955522 -0.003504506130 -1432.46894927832 -0.001149723106 -1432.46926450882 -0.000315230499 -1432.46936498881 -0.000100479988 -1432.46960177246 -0.000236783654 -1432.46959518285 0.000006589616 -1432.46960291416 -0.000007731315 -1432.46960291130 0.000000002862 -1432.46960303528 -0.000000123977 -1432.46960304817 -0.000000012895 -1432.46960304897 -0.000000000799 -1432.46960304906 -0.000000000090 -1432.46960304901 0.000000000054 -1432.46960305 19 1.426785637305e+03 -7.045580660094e+03 2.349194519575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295803. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.46D+02 4.51D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.28D+02 1.85D+00. 105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.77D-01 5.73D-02. 105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.29D-04 1.28D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.94D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.46D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.74D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.187 -0.358 192.389 -0.907 -0.931 114.438 313.329 -0.247 306.410 -2.313 5.735 213.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.400S Sat Mar 3 01:20:08 2018 -76.52201 -18.82425 -18.82331 -18.82304 -18.75978 -18.75796 -18.75649 -18.74658 -14.08327 -14.08259 -14.08213 -14.03973 -14.03949 -14.03866 -10.05753 -10.05719 -10.05571 -9.94839 -9.94683 -9.94584 -6.49082 -4.70733 -4.70725 -4.70617 -1.01646 -1.01520 -1.01441 -0.97082 -0.96425 -0.96292 -0.91177 -0.85692 -0.85494 -0.85359 -0.80547 -0.78885 -0.78838 -0.65729 -0.64032 -0.63931 -0.60568 -0.57963 -0.57881 -0.56085 -0.54794 -0.54637 -0.52093 -0.49175 -0.49134 -0.47854 -0.45282 -0.45058 -0.42973 -0.42284 -0.42163 -0.40373 -0.40219 -0.39937 -0.39543 -0.38705 -0.38504 -0.37762 -0.37510 -0.37310 -0.35999 -0.33822 -0.33606 -0.33545 -0.27058 -0.26658 -0.26508 -0.26244 -0.25521 -0.25473 -0.24962 -0.24376 -0.24281 -0.23797 -0.23658 -0.22642 -0.22167 -0.22033 -0.04589 -0.03998 -0.03147 -0.02844 -0.01801 -0.00953 0.01454 0.02128 0.02562 0.04509 0.05407 0.05592 0.07561 0.08038 0.08295 0.10517 0.11529 0.11610 0.11877 0.13126 0.13337 0.13847 0.16322 0.16544 0.16677 0.16809 0.16972 0.17067 0.17536 0.17806 0.18129 0.22660 0.23019 0.23213 0.23826 0.24073 0.24509 0.26447 0.28148 0.28296 0.28797 0.29745 0.30173 0.30823 0.31268 0.31344 0.32738 0.33013 0.34091 0.34290 0.36954 0.37825 0.39418 0.39929 0.41257 0.42284 0.42812 0.43862 0.45405 0.46415 0.46732 0.47316 0.48032 0.48115 0.50169 0.50801 0.53081 0.55527 0.57409 0.58594 0.59709 0.61234 0.62389 0.64421 0.65688 0.66725 0.67343 0.68078 0.70978 0.71336 0.72839 0.73456 0.75136 0.75994 0.77499 0.78159 0.78437 0.81039 0.81157 0.81428 0.82111 0.82649 0.83156 0.85538 0.86366 0.87021 0.87373 0.87784 0.87998 0.90079 0.90343 0.96091 0.96648 0.97189 1.01779 1.02289 1.02760 1.04111 1.05520 1.06289 1.08341 1.08851 1.09758 1.10593 1.11006 1.11250 1.14281 1.15877 1.17933 1.24697 1.25459 1.30550 1.36652 1.37342 1.39678 1.52851 1.60053 1.60483 1.61977 1.64612 1.64987 1.71961 4.68820 4.70507 4.70992 6.24951 22.32072 22.32354 22.32795 22.50152 22.50344 22.50497 31.40023 31.40205 31.41217 31.46292 31.46569 31.50781 41.45464 41.45520 41.46035 41.48105 41.51618 41.51782 41.54652 166.61567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P O O O O O O O N N N N N N C C C C C C H H H H H H H H H H H H H H H 1.398002 -0.507660 -0.351149 -0.344496 -0.351860 -0.204148 -0.201920 -0.204924 -0.825982 -0.823196 -0.819671 -0.322809 -0.321479 -0.322086 0.444832 0.438501 0.446737 -0.488574 -0.487618 -0.488242 0.407128 0.410555 0.409540 0.324285 0.326538 0.323316 0.263696 0.220509 0.230190 0.233072 0.221497 0.253731 0.263606 0.220362 0.229715 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 P O O O O O O O N N N N N N C C C C C C 1.398002 -0.507660 -0.351149 -0.344496 -0.351860 -0.204148 -0.201920 -0.204924 -0.418854 -0.412641 -0.410130 0.001477 0.005059 0.001230 0.444832 0.438501 0.446737 0.225821 0.220682 0.225442 0.00000 5.15985353e-02 -2.27044812e-01 -1.34825342e+00 2.00187148e+02 -3.58452660e-01 1.92388672e+02 -9.06625641e-01 -9.31473805e-01 1.14437537e+02 -2.6809 -0.0012 -0.0010 -0.0009 3.3009 4.5433 28.4373 30.7354 36.7896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4241 30.7254 36.7769 52.7287 60.7312 61.7835 73.9801 75.7190 98.5958 102.0678 110.2121 121.2672 130.2823 136.7318 164.8546 180.4962 182.7153 223.9464 228.4674 229.1778 239.3923 285.9620 288.8618 306.8990 312.6646 326.4883 383.7354 384.8626 393.7344 401.1654 411.3684 419.8527 468.6821 478.2391 481.8786 676.9211 690.5057 692.1401 708.1906 716.8062 720.3874 741.7684 782.1069 788.0990 791.1951 807.8359 810.3600 865.8343 872.4788 876.8950 973.3610 974.1741 977.9960 1061.1867 1063.6325 1065.3354 1088.7065 1106.8937 1107.6153 1109.2423 1156.9730 1157.6042 1157.8937 1222.2605 1227.1095 1230.3938 1346.1366 1401.3810 1403.1459 1410.5562 1413.0484 1414.4025 1438.9295 1439.2779 1440.5318 1444.9708 1448.0511 1453.2178 1477.8328 1478.6994 1478.8270 1591.5234 1593.3892 1622.5678 2985.8405 2987.1434 2987.7652 3095.9355 3100.5885 3100.8588 3127.7386 3130.7913 3131.0363 3220.7326 3244.6862 3269.8846 3531.9633 3536.6677 3537.2752 5.6286 4.5340 6.1796 3.5076 4.2129 4.0808 5.5711 4.7405 4.1766 4.1231 4.8411 8.4340 3.5811 3.4951 1.5576 1.5620 1.5044 2.6977 3.6871 3.9767 5.6284 5.3491 7.0019 5.8678 6.4512 6.6367 1.8572 1.8420 3.1025 1.8411 2.6236 2.1524 4.5322 4.8633 4.6298 7.0206 6.5546 6.3624 5.9695 5.1300 5.1256 4.6393 1.9343 2.2949 1.5784 2.0477 2.1747 6.0527 6.1915 6.2208 6.2086 6.4980 5.9879 7.3297 5.8832 5.3960 6.6978 1.2714 1.2688 1.2850 1.4411 1.4413 1.4362 1.4821 1.8588 1.7986 1.8875 1.2724 1.2298 1.1519 1.2208 1.2271 1.0567 1.0585 1.0827 2.0555 2.1825 2.2892 1.0564 1.0568 1.0597 6.5505 6.4553 3.9890 1.0287 1.0289 1.0289 1.1056 1.1046 1.1044 1.1041 1.1051 1.1051 1.0807 1.0821 1.0812 1.0793 1.0800 1.0801 0.0027 0.0025 0.0049 0.0057 0.0092 0.0092 0.0180 0.0160 0.0239 0.0253 0.0346 0.0731 0.0358 0.0385 0.0249 0.0300 0.0296 0.0797 0.1134 0.1231 0.1900 0.2577 0.3442 0.3256 0.3716 0.4168 0.1611 0.1607 0.2834 0.1746 0.2616 0.2235 0.5866 0.6554 0.6334 1.8954 1.8413 1.7958 1.7640 1.5530 1.5672 1.5040 0.6971 0.8398 0.5822 0.7873 0.8414 2.6734 2.7769 2.8183 3.4657 3.6333 3.3744 4.8632 3.9214 3.6082 4.6774 0.9178 0.9171 0.9316 1.1365 1.1380 1.1345 1.3045 1.6491 1.6042 2.0152 1.4723 1.4266 1.3504 1.4362 1.4464 1.2891 1.2919 1.3238 2.5286 2.6964 2.8484 1.3593 1.3615 1.3655 9.7758 9.6562 6.1876 5.4033 5.4091 5.4117 6.2435 6.2565 6.2568 6.3640 6.3821 6.3830 6.6050 6.7125 6.8111 7.9328 7.9587 7.9623 2.1379 2.1630 0.2650 1.0974 3.2549 2.1591 0.9421 4.6103 2.2110 4.8838 3.1807 21.2975 24.6981 11.7374 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