Gaussian 09 GINC-KIMIK2159 CBGUSER 000115990 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15224.inp" -scrdir="/scratch/" chk=000115990.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 24 15 4 6 7 5 8 8 9 10 11 15 16 17 18 12 19 13 20 14 21 14 22 23 1.3709 0.981 1.2497 1.3474 1.3664 1.3828 1.3286 1.3673 1.3723 1.4738 1.3949 1.3948 1.4296 1.0958 1.0941 1.0937 1.3949 1.0816 1.3948 1.0872 1.3948 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 6 3 4 3 3 8 3 3 10 5 5 6 6 6 6 16 16 17 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 2 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 6 7 7 5 8 8 9 9 10 11 11 6 15 15 16 17 18 17 18 18 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 2 8 8 111.6412 111.0134 121.1801 127.8065 107.595 107.8998 103.8641 123.8942 132.2417 119.9854 120.0151 119.9995 109.6276 123.0545 127.3178 110.1309 111.634 113.4373 105.8933 104.1864 111.0281 119.9983 123.9913 115.671 119.9993 121.7286 118.2695 120.0016 120.0719 119.9098 120.0063 120.0174 119.9763 119.995 120.0051 119.999 120.2237 113.4312 126.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 6 7 4 4 7 7 4 4 6 6 3 4 4 3 3 9 9 3 3 3 8 8 8 3 3 11 11 3 3 10 10 5 5 6 6 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 22 1 1 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 4 4 6 6 6 6 7 7 7 7 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 8 5 5 8 9 8 9 10 11 10 11 8 6 15 5 15 5 15 16 17 18 16 17 18 12 19 12 19 13 20 13 20 1 2 1 2 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 -0.0218 -179.9727 -0.0423 179.9936 0.0445 -179.989 -179.9943 -0.0278 -150.0434 29.9514 29.9989 -150.0063 0.0214 0.0063 -179.9445 -0.0305 179.9177 -179.993 -0.0448 155.4707 -87.197 39.1495 -24.5732 92.7591 -140.8944 179.9822 6.9687 -0.0125 -173.0261 -179.9887 0.6102 0.0061 -179.395 -0.118 179.9347 179.9402 -0.0071 0.017 -178.4944 173.5924 -4.9189 -0.0041 -179.9391 179.4175 -0.5175 -0.0149 -179.6783 178.4988 -1.1645 0.0085 179.6718 179.9435 -0.3932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5373 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.33D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.01373 0.01696 0.01719 0.02029 0.02077 0.02111 0.02140 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02214 0.02289 0.04246 0.05418 0.06195 0.07084 0.07676 0.14331 0.15432 0.15934 0.15999 0.16001 0.16004 0.16017 0.16071 0.16172 0.17788 0.21972 0.22015 0.22668 0.24902 0.24975 0.25001 0.25056 0.25299 0.25558 0.28742 0.33881 0.34304 0.34364 0.34537 0.35199 0.35253 0.35257 0.35305 0.35481 0.36848 0.40686 0.42293 0.42741 0.44624 0.46471 0.46529 0.46621 0.47443 0.48610 0.50190 0.50761 0.50937 0.54277 0.57396 0.83638 RFO step: Lambda=-2.68625203D-07. 1 2 3 0.00124410 0.00000146 0.00000000 0.00000144 0.00000042 0.00000042 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 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 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 2.63461 1.88169 2.38386 2.74569 2.60785 2.70966 2.51136 2.65040 2.67715 2.83106 2.67542 2.67663 2.77286 2.07968 2.09037 2.08539 2.66773 2.06686 2.66424 2.06593 2.67116 2.06946 2.67385 2.06925 2.06932 1.88821 1.92661 2.06474 2.29156 1.85453 1.91136 1.81682 2.19720 2.26822 2.11255 2.06551 2.10476 1.91544 2.16771 2.19994 1.90168 1.94479 1.94572 1.86358 1.92214 1.88422 2.08442 2.10491 2.09351 2.08370 2.08201 2.11744 2.10136 2.08471 2.09702 2.10279 2.08460 2.09579 2.08911 2.09674 2.09731 2.12825 1.97223 2.18269 -0.00104 -3.13997 -0.00445 -3.12345 0.00444 -3.09413 3.11955 0.02099 -2.50362 0.60903 0.66616 -2.50438 0.00244 0.00025 3.12771 -0.00294 -3.13007 3.09317 -0.03396 2.72110 -1.51031 0.59613 -0.36604 1.68574 -2.49101 3.13545 0.02195 0.02345 -3.09005 -3.12657 0.00523 -0.01378 3.11801 0.01574 -3.12309 3.14088 0.00204 -0.01486 -3.14115 3.09883 -0.02746 -0.00457 3.14047 -3.13616 0.00889 -0.00321 -3.13706 3.12297 -0.01088 0.01303 -3.13631 -3.13203 0.00181 -0.00007 0.00009 -0.00003 -0.00002 0.00005 0.00005 0.00009 0.00007 -0.00004 -0.00001 -0.00002 0.00000 0.00009 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00001 -0.00045 0.00016 0.00014 0.00019 0.00012 -0.00007 -0.00008 -0.00005 -0.00004 0.00010 0.00000 0.00002 0.00000 -0.00006 -0.00001 -0.00009 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00010 0.00000 -0.00010 0.00014 -0.00023 -0.00012 0.00013 -0.00001 0.00000 -0.00009 0.00009 0.00012 0.00001 -0.00013 -0.00010 -0.00015 0.00005 0.00007 0.00016 -0.00003 -0.00005 -0.00002 0.00007 -0.00008 -0.00004 0.00012 0.00002 -0.00007 0.00006 0.00004 -0.00010 0.00006 -0.00002 -0.00001 0.00004 0.00008 0.00003 -0.00011 -0.00015 0.00005 0.00036 0.00045 0.00003 0.00002 -0.00007 -0.00008 -0.00066 -0.00105 -0.00055 -0.00095 -0.00060 0.00065 0.00010 -0.00040 0.00016 -0.00038 0.00018 0.00003 -0.00003 -0.00014 0.00002 -0.00004 -0.00015 -0.00017 -0.00038 0.00024 0.00003 0.00012 0.00009 -0.00027 -0.00031 0.00015 0.00035 -0.00048 -0.00028 -0.00003 -0.00012 0.00018 0.00009 0.00010 0.00001 0.00013 0.00005 -0.00014 0.00001 -0.00005 0.00010 0.00011 -0.00005 0.00020 0.00004 -0.00016 0.00013 0.00001 0.00022 0.00022 -0.00001 0.00006 0.00012 0.00000 -0.00003 0.00003 0.00006 0.00027 -0.00007 0.00007 -0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00013 0.00001 0.00009 -0.00012 -0.00020 0.00026 0.00008 -0.00020 0.00017 -0.00001 0.00010 -0.00010 -0.00015 0.00009 0.00006 0.00014 -0.00035 0.00015 -0.00013 0.00021 -0.00002 0.00001 -0.00015 0.00015 0.00004 -0.00008 0.00005 0.00010 -0.00015 0.00005 0.00007 -0.00015 0.00008 -0.00011 0.00003 0.00009 -0.00005 0.00009 -0.00004 0.00011 -0.00001 -0.00091 -0.00014 0.00096 -0.00018 0.00006 -0.00108 -0.00051 -0.00066 0.00045 0.00030 0.00044 0.00015 -0.00072 -0.00069 0.00020 0.00050 0.00139 -0.00204 -0.00232 -0.00249 -0.00347 -0.00376 -0.00392 -0.00008 -0.00032 0.00008 -0.00017 0.00007 0.00014 -0.00008 -0.00001 0.00034 0.00021 -0.00068 -0.00080 -0.00024 0.00006 0.00000 0.00029 0.00025 0.00005 0.00018 -0.00002 0.00040 0.00004 0.00011 -0.00026 -0.00041 -0.00005 -0.00021 0.00015 -0.00019 0.00019 0.00000 -0.00023 0.00038 0.00013 0.00025 0.00024 -0.00006 -0.00012 -0.00002 0.00002 0.00037 -0.00006 0.00009 -0.00005 -0.00003 -0.00002 -0.00006 -0.00003 -0.00007 0.00003 -0.00001 0.00003 -0.00004 0.00008 0.00011 0.00009 -0.00022 -0.00006 0.00003 -0.00005 -0.00007 0.00016 -0.00001 0.00001 -0.00001 -0.00004 0.00009 -0.00008 0.00004 -0.00050 0.00020 -0.00006 0.00037 -0.00005 -0.00004 -0.00017 0.00022 -0.00004 -0.00012 0.00016 0.00011 -0.00022 0.00010 0.00011 -0.00025 0.00014 -0.00013 0.00001 0.00012 0.00003 0.00012 -0.00015 -0.00004 0.00004 -0.00055 0.00031 0.00099 -0.00016 -0.00001 -0.00116 -0.00117 -0.00172 -0.00010 -0.00065 -0.00016 0.00080 -0.00062 -0.00109 0.00036 0.00012 0.00157 -0.00201 -0.00235 -0.00262 -0.00346 -0.00380 -0.00407 -0.00024 -0.00070 0.00031 -0.00014 0.00019 0.00023 -0.00036 -0.00032 0.00049 0.00057 -0.00116 -0.00108 -0.00027 -0.00006 0.00018 0.00038 0.00035 0.00006 0.00031 0.00002 0.00026 0.00005 0.00005 -0.00015 -0.00030 -0.00010 -0.00001 0.00019 2.63443 1.88188 2.38386 2.74546 2.60823 2.70979 2.51162 2.65064 2.67709 2.83094 2.67540 2.67665 2.77323 2.07962 2.09046 2.08534 2.66770 2.06685 2.66419 2.06591 2.67108 2.06949 2.67384 2.06928 2.06928 1.88829 1.92672 2.06483 2.29134 1.85447 1.91140 1.81677 2.19713 2.26838 2.11254 2.06551 2.10475 1.91540 2.16781 2.19986 1.90171 1.94429 1.94591 1.86352 1.92251 1.88417 2.08438 2.10474 2.09373 2.08365 2.08189 2.11760 2.10147 2.08449 2.09712 2.10290 2.08434 2.09594 2.08897 2.09675 2.09744 2.12829 1.97235 2.18254 -0.00107 -3.13993 -0.00500 -3.12314 0.00543 -3.09429 3.11955 0.01983 -2.50479 0.60731 0.66606 -2.50503 0.00229 0.00105 3.12709 -0.00403 -3.12971 3.09329 -0.03239 2.71910 -1.51266 0.59350 -0.36949 1.68194 -2.49508 3.13520 0.02125 0.02376 -3.09019 -3.12638 0.00545 -0.01414 3.11769 0.01623 -3.12253 3.13972 0.00096 -0.01512 -3.14121 3.09901 -0.02708 -0.00422 3.14053 -3.13584 0.00891 -0.00295 -3.13700 3.12303 -0.01103 0.01273 -3.13641 -3.13205 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000029 0.006971 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.990705e-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 1 1 2 3 3 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 24 15 4 6 7 5 8 8 9 10 11 15 16 17 18 12 19 13 20 14 21 14 22 23 1.3942 0.9957 1.2615 1.453 1.38 1.4339 1.329 1.4025 1.4167 1.4981 1.4158 1.4164 1.4673 1.1005 1.1062 1.1035 1.4117 1.0937 1.4099 1.0932 1.4135 1.0951 1.4149 1.095 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 15 4 4 6 3 4 3 3 8 3 3 10 5 5 6 6 6 6 16 16 17 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 2 1 3 3 3 4 5 6 6 6 7 7 7 8 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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 24 24 6 7 4 4 7 7 4 4 6 6 3 4 4 3 3 9 9 3 3 3 8 8 8 3 3 11 11 3 3 10 10 5 5 6 6 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 1 1 3 3 3 3 3 3 3 3 3 3 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 4 4 6 6 6 6 7 7 7 7 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 8 5 5 8 9 8 9 10 11 10 11 8 6 15 5 15 5 15 16 17 18 16 17 18 12 19 12 19 13 20 13 20 1 2 1 2 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -0.0594 -179.9069 -0.255 -178.9607 0.2542 -177.2806 178.7373 1.2025 -143.4469 34.8946 38.1681 -143.4904 0.14 0.0144 179.2043 -0.1686 -179.3399 177.2257 -1.9456 155.9077 -86.5342 34.1555 -20.9723 96.5858 -142.7245 179.6479 1.2574 1.3436 -177.0469 -179.139 0.2994 -0.7898 178.6486 0.9019 -178.94 179.9589 0.117 -0.8513 -179.9744 177.5499 -1.5733 -0.2618 179.9358 -179.6885 0.5092 -0.1839 -179.7401 178.933 -0.6231 0.7467 -179.6973 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 194.12589999999994 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0.00953 -0.17040 0.30320 -0.01862 -0.00268 0.02466 -0.00947 0.06599 0.02230 0.02496 0.01070 -0.04664 -0.00004 -0.02699 0.01021 0.00696 -0.00872 0.00190 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85942 0.95312 0.87758 1.00503 1.20157 1.26162 0.19663 0.39715 0.50286 1.13250 0.85920 0.97232 0.85814 1.28513 1.07121 1.02963 0.43480 0.23963 0.38036 1.15921 0.83076 0.84935 0.69140 1.02887 0.97626 1.10320 0.11888 0.07129 0.40315 1.16018 0.82979 0.92465 0.87050 0.92509 0.96448 0.90707 0.06629 0.15763 0.26869 1.16002 0.82990 0.91485 0.80105 0.92701 1.06839 0.85370 0.03851 0.18350 0.25884 1.17430 0.81399 0.76747 0.26394 0.86850 0.91492 0.81999 -0.01310 -0.07717 0.16732 1.17424 0.81409 0.76744 0.24611 0.82408 0.95421 0.86005 -0.04531 -0.13765 0.12702 1.17415 0.81389 0.76179 0.40190 0.93410 0.86479 0.88621 0.04226 0.04465 0.23906 1.17409 0.81431 0.72365 0.70348 0.97358 0.86493 0.93886 0.25305 0.13440 0.21643 1.17430 0.81404 0.75407 0.51040 0.94381 0.90983 0.79907 0.04510 0.13191 0.23025 1.17433 0.81405 0.75462 0.53604 0.92887 0.92830 0.78302 0.06126 0.18011 0.21446 1.17437 0.81410 0.75544 0.52782 0.92351 0.92257 0.78174 -0.00375 0.13885 0.21561 1.17438 0.81412 0.75716 0.51852 0.93042 0.91705 0.77701 0.02518 0.07741 0.21733 1.17439 0.81412 0.75783 0.52144 0.95001 0.90024 0.77333 0.14922 0.00311 0.19794 1.17454 0.81386 0.80699 0.17722 0.89938 0.83717 0.74829 0.13050 0.08166 0.16600 0.50477 0.19534 0.51050 0.24465 0.50999 0.22676 0.52081 0.21979 0.51283 0.20380 0.51952 0.23976 0.51864 0.23815 0.51939 0.23861 0.47822 0.13788 -3.8253 3.1445 0.5433 4.9816 -72.8420 -91.3887 -86.7187 -0.4888 -0.7026 -5.3027 10.8078 -7.7389 -3.0689 -0.4888 -0.7026 -5.3027 10.6840 7.9231 -1.7683 -42.0564 -21.1105 1.3475 10.6794 -1.8263 2.2187 5.1003 -2973.7782 -776.3755 -142.3372 -105.3448 -31.7670 5.8587 -19.7625 1.8711 6.0161 -834.0005 -691.8543 -144.5980 -49.8925 1.4888 2.9512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322913 0.000000 4.547594 4.324343 0.000000 4.111879 4.651834 1.452956 0.000000 2.803238 3.699911 2.226727 1.328957 0.000000 3.741293 3.027714 1.380014 2.326476 2.305802 0.000000 5.980707 5.590994 1.433890 2.478422 3.566026 2.563652 0.000000 2.386526 2.423004 2.205390 2.231230 1.402531 1.416689 3.625515 0.000000 4.608930 3.090367 2.563754 3.777857 3.771910 1.498132 3.207565 2.641514 0.000000 6.807530 6.033712 2.480727 3.706680 4.658758 3.165821 1.415772 4.440041 3.241286 0.000000 6.781642 6.681434 2.447607 2.896157 4.152509 3.716133 1.416411 4.553445 4.468608 2.460052 0.000000 8.196283 7.410037 3.762672 4.857382 5.936803 4.546524 2.441581 5.819813 4.507897 1.411701 2.830441 0.000000 8.173142 7.943628 3.739041 4.270627 5.547501 4.942907 2.440027 5.904814 5.454129 2.828864 1.409856 2.445765 0.000000 8.803030 8.265376 4.256243 5.089683 6.312850 5.283993 2.822673 6.442687 5.474664 2.451610 2.452254 1.413514 1.414940 0.000000 1.394177 1.261485 3.635847 3.635566 2.536480 2.570325 5.025588 1.467335 3.242778 5.702371 5.991128 7.100467 7.332191 7.817095 0.000000 4.269794 2.385235 3.399750 4.412109 4.108806 2.127628 4.209824 2.792832 1.100521 4.331219 5.388730 5.568536 6.423330 6.503258 2.889283 0.000000 5.075222 3.467207 3.085781 4.305011 4.328167 2.163078 3.572153 3.225523 1.106177 3.233132 4.951742 4.456988 5.818543 5.620499 3.729535 1.771293 0.000000 5.525161 4.051664 2.784825 4.143575 4.399881 2.161721 2.977259 3.451990 1.103542 2.875380 4.103234 3.938233 4.905617 4.840361 4.188570 1.806903 1.787223 0.000000 6.541140 5.525885 2.727205 4.031650 4.740739 2.969460 2.185699 4.266255 2.739374 1.093738 3.452541 2.175047 3.922014 3.440660 5.356497 3.815707 2.406479 2.577172 0.000000 6.467770 6.687472 2.650064 2.585152 3.796220 3.912623 2.171761 4.446094 4.897693 3.443299 1.093245 3.923499 2.187533 3.450296 5.860264 5.693187 5.517752 4.642654 4.346568 0.000000 8.923614 7.947560 4.647359 5.808635 6.816764 5.254646 3.432406 6.574480 4.976149 2.170744 3.925505 1.095113 3.440141 2.179974 7.765684 6.007028 4.727854 4.395580 2.496220 5.018503 0.000000 8.887098 8.816146 4.614352 4.923865 6.208644 5.856573 3.431065 6.708805 6.442305 3.923842 2.168925 3.439379 1.095000 2.180411 8.140083 7.367650 6.871421 5.873731 5.016880 2.516421 4.347441 0.000000 9.897952 9.326077 5.351248 6.153469 7.394047 6.363140 3.917705 7.536620 6.472298 3.443150 3.443470 2.179736 2.181374 1.095035 8.905153 7.490197 6.571247 5.775694 4.343840 4.356824 2.513318 2.514050 0.000000 0.995747 2.375588 5.435029 5.092178 3.792936 4.497792 6.860033 3.235037 5.149198 7.609472 7.709805 9.009497 9.092555 9.677051 1.949824 4.632784 5.562116 6.092150 7.260387 7.418965 9.686738 9.824757 10.770588 0.000000 1.7485274 0.3116775 0.2720216 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= 163 163 163 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5343 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.45D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.946784450360 -699.286563551935 0.660220898426 -699.892015365239 -0.605451813304 -700.163012854563 -0.270997489324 -700.193497309505 -0.030484454941 -700.232732427807 -0.039235118302 -700.235506415017 -0.002773987210 -700.235849851021 -0.000343436004 -700.235940484647 -0.000090633626 -700.235961610243 -0.000021125596 -700.235963873177 -0.000002262934 -700.235998006444 -0.000034133267 -700.235997867055 0.000000139389 -700.235998174697 -0.000000307642 -700.235998192099 -0.000000017402 -700.235998221029 -0.000000028930 -700.235998222195 -0.000000001166 -700.235998222233 -0.000000000038 -700.235998222262 -0.000000000028 -700.235998222 19 6.981668550603e+02 -3.502672821079e+03 1.169975459908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50498334e+00 1.23715933e+00 2.13749092e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001935241 -0.024400855 -0.003808369 -0.000578756 0.020951353 0.003351888 0.007102817 0.027197032 0.002895849 0.002477967 -0.055042873 -0.007373341 0.004002539 -0.031238511 -0.004740322 -0.014500799 0.029822976 0.004213482 -0.019242719 0.002938826 0.001160553 0.012087199 -0.000699845 -0.000098315 0.014132171 0.013664835 0.013484844 -0.008579039 0.012674153 -0.013286623 -0.003441529 -0.016647273 0.008369801 -0.004491031 0.004227610 -0.001111666 -0.003682923 -0.005234325 0.001699893 -0.015128855 0.003558728 0.001175158 0.023314303 0.007091796 0.001431210 0.008504909 -0.001196355 -0.001743148 -0.003064886 0.004927938 -0.004220391 -0.009067162 -0.000840262 -0.001927468 0.007736157 0.001119650 -0.000157068 0.006665104 -0.002315231 -0.000596493 -0.001258810 0.005420598 -0.002029639 -0.002843583 -0.004748854 0.001847093 -0.006385753 0.001055843 0.000248909 0.008177921 0.007713046 0.001214162 0.055042873 0.012039706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.256069111511 -700.256098735111 -0.000029623600 -700.256096937125 0.000001797986 -700.256099065153 -0.000002128028 -700.256099092692 -0.000000027539 -700.256099107595 -0.000000014903 -700.256099108999 -0.000000001404 -700.256099109127 -0.000000000128 -700.256099109136 -0.000000000010 -700.256099109127 0.000000000010 -700.256099109 10 6.970436045145e+02 -3.460947721654e+03 1.149913679785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289920. IVT= 106294 IEndB= 106294 NGot= 2818572288 MDV= 2717695689 LenX= 2717695689 LenY= 2717667024 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.810858 -18.768109 -14.102235 -14.072033 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1.214212 1.468166 2.152583 2.264151 1.771498 1.804905 2.176631 1.393894 1.864723 1.635463 2.185242 2.229125 1.390189 1.726285 1.540404 1.310384 1.391856 1.308107 1.635850 1.453980 1.685918 2.199671 1.577140 1.716246 2.182502 1.518134 1.031463 1.521433 1.245541 1.320847 1.766369 1.353635 1.934874 1.715231 1.473474 1.389464 1.497569 1.260882 2.108569 1.702201 1.943310 1.899312 2.179141 1.458161 1.468685 2.072435 1.751144 1.942681 1.984524 1.826033 2.162493 2.033528 1.872988 1.948008 2.272042 1.709775 2.115192 2.062630 1.924496 2.398242 2.409280 2.961216 1.906715 2.172690 2.152095 2.403730 2.882097 2.365228 2.179151 2.181017 2.095727 2.318823 2.545961 2.574751 2.249282 2.676450 2.585025 2.692191 2.511925 2.468464 2.775916 2.921735 2.906842 2.923986 2.888447 2.946453 2.898922 2.899338 3.024030 2.752104 2.617642 3.010567 2.618154 2.828466 2.735528 2.574015 2.720685 2.786014 3.166006 3.283690 3.959348 3.371436 3.835273 4.852955 5.162275 57.411407 57.412941 57.407218 57.402277 57.405257 57.391575 57.393698 57.396224 57.391852 57.381747 80.097638 80.056946 80.055735 105.853491 105.842331 6.970436045145D+02 PT1444.500S 2017-08-29T01:07:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C H H H H H H H H H -0.387280 -0.262929 -0.232365 -0.074369 -0.035766 0.299837 0.415717 -0.162780 -0.796764 -0.312774 -0.375046 -0.250260 -0.208584 -0.241631 0.164411 0.299887 0.244855 0.263242 0.259404 0.283372 0.240713 0.243209 0.241995 0.383905 0.00000 -10.04710 -9.98771 -9.97849 -9.95608 -9.93606 -9.93201 -9.93015 -9.92982 -9.92935 -9.92217 -1.02224 -1.01473 -0.93671 -0.87389 -0.79824 -0.76924 -0.70757 -0.70258 -0.67916 -0.62814 -0.60807 -0.57667 -0.55105 -0.53524 -0.50933 -0.47083 -0.45025 -0.44791 -0.42354 -0.41805 -0.41261 -0.40338 -0.39984 -0.39472 -0.38248 -0.37361 -0.35260 -0.34195 -0.33937 -0.32987 -0.29677 -0.29230 -0.27631 -0.25192 -0.25021 -0.23851 -0.23660 -0.23181 -0.08998 -0.07969 -0.06196 -0.04095 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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 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 -18.81086 -18.76811 -14.10223 -14.07203 -14.04353 -10.04710 -9.98771 -9.97849 -9.95608 -9.93606 -9.93201 -9.93015 -9.92982 -9.92935 -9.92217 -1.02224 -1.01473 -0.93671 -0.87389 -0.79824 -0.76924 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13239 0.85933 0.95783 0.89313 0.99908 1.17835 1.26212 0.20982 0.39487 0.50363 1.13253 0.85917 0.97402 0.86360 1.28151 1.05907 1.03388 0.43675 0.24423 0.38293 1.15936 0.83074 0.84313 0.76452 0.99476 0.95027 1.08837 0.14106 0.12747 0.41074 1.16046 0.82954 0.94517 0.88770 0.91643 0.89126 0.90275 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0.25016 0.51456 0.24781 0.51479 0.24799 0.47368 0.14466 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 O O N N N C C C C C C C C C C H H H H H H H H H -0.390546 -0.267701 -0.310423 -0.053218 -0.043649 0.313612 0.416734 -0.138502 -0.749658 -0.327638 -0.357739 -0.217884 -0.205800 -0.237373 0.164926 0.296250 0.243081 0.249616 0.246852 0.277603 0.234948 0.237628 0.237227 0.381653 0.00000 -1.45921073e+00 1.24855940e+00 2.79326257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7089 3.1735 0.7100 4.9327 -72.2201 -91.0072 -87.5680 -0.4970 -0.5801 -6.2428 11.3784 -7.4088 -3.9696 -0.4970 -0.5801 -6.2428 6.3528 8.2003 2.5537 -38.6751 -19.7752 2.9189 9.8438 -1.6274 3.8016 5.5500 -3129.8611 -784.7584 -168.3400 -110.1728 -40.6592 11.2620 -28.8850 -9.4945 -0.0382 -870.0693 -731.6734 -149.5731 -64.6050 -1.3530 3.2816 0 -700.2560991 6.019E-9 6.023E-5 8.4595289,-5.5082631,-2.9512658,-0.3695007,-0.4313143,-4.6413461 C01 [X(C10H9N3O2)] -1.4592107 1.2485594 0.2793263 @ -0.000117513 0.000026177 0.000004844 -0.000013356 -0.000027123 -0.000013692 0.000016353 -0.000068313 -0.000111855 -0.000097265 -0.000009991 0.000039122 0.000055216 -0.000057527 0.000047355 0.000097830 -0.000005593 0.000156043 -0.000072386 0.000057592 0.000056804 -0.000082066 0.000110497 -0.000198181 0.000002474 0.000005401 0.000153176 -0.000029510 0.000043292 -0.000071033 -0.000052187 -0.000075155 0.000021008 -0.000011611 -0.000079383 0.000065907 0.000028173 0.000082978 -0.000018737 -0.000002928 -0.000002238 -0.000027116 0.000137036 -0.000005528 0.000035227 -0.000022652 -0.000019954 -0.000031561 0.000013083 -0.000002192 -0.000047668 -0.000028378 0.000004179 -0.000078818 0.000029287 -0.000022766 0.000031660 0.000023815 0.000021959 -0.000017583 0.000012968 0.000004054 -0.000016438 0.000013457 -0.000016548 0.000009314 0.000016515 0.000001454 0.000000172 0.000083642 0.000034729 0.000012048 194.12589999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000115990 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26100.inp" -scrdir="/scratch/" chk=000115990-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 000115990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000199 0.000060 0.025945 0.005701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.7343869235 168 396 168 53 53 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 24 24 24 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 0 194.12589999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322912 0.000000 4.547594 4.324344 0.000000 4.111879 4.651834 1.452956 0.000000 2.803238 3.699911 2.226727 1.328957 0.000000 3.741293 3.027714 1.380015 2.326475 2.305801 0.000000 5.980706 5.590994 1.433889 2.478421 3.566026 2.563652 0.000000 2.386527 2.423004 2.205390 2.231230 1.402531 1.416688 3.625514 0.000000 4.608930 3.090368 2.563755 3.777857 3.771910 1.498132 3.207565 2.641513 0.000000 6.807530 6.033712 2.480727 3.706679 4.658758 3.165821 1.415772 4.440040 3.241286 0.000000 6.781642 6.681434 2.447606 2.896157 4.152509 3.716133 1.416411 4.553445 4.468608 2.460051 0.000000 8.196284 7.410038 3.762672 4.857381 5.936803 4.546524 2.441582 5.819812 4.507898 1.411701 2.830440 0.000000 8.173142 7.943627 3.739040 4.270626 5.547501 4.942906 2.440027 5.904813 5.454128 2.828863 1.409856 2.445765 0.000000 8.803030 8.265376 4.256242 5.089682 6.312849 5.283993 2.822673 6.442687 5.474664 2.451610 2.452253 1.413514 1.414939 0.000000 1.394177 1.261485 3.635847 3.635565 2.536480 2.570325 5.025587 1.467335 3.242778 5.702371 5.991128 7.100467 7.332190 7.817095 0.000000 4.269793 2.385235 3.399751 4.412109 4.108806 2.127628 4.209824 2.792831 1.100521 4.331219 5.388730 5.568537 6.423329 6.503259 2.889282 0.000000 5.075222 3.467208 3.085782 4.305011 4.328168 2.163079 3.572153 3.225522 1.106177 3.233133 4.951743 4.456990 5.818543 5.620500 3.729535 1.771293 0.000000 5.525161 4.051665 2.784825 4.143575 4.399881 2.161722 2.977259 3.451990 1.103542 2.875380 4.103234 3.938234 4.905616 4.840360 4.188570 1.806904 1.787223 0.000000 6.541140 5.525886 2.727205 4.031649 4.740739 2.969461 2.185699 4.266254 2.739374 1.093737 3.452540 2.175048 3.922013 3.440660 5.356497 3.815707 2.406479 2.577172 0.000000 6.467769 6.687472 2.650063 2.585151 3.796219 3.912623 2.171761 4.446094 4.897692 3.443298 1.093245 3.923499 2.187533 3.450296 5.860263 5.693186 5.517752 4.642654 4.346568 0.000000 8.923614 7.947561 4.647359 5.808635 6.816764 5.254647 3.432406 6.574480 4.976149 2.170744 3.925505 1.095113 3.440140 2.179974 7.765685 6.007029 4.727855 4.395580 2.496221 5.018503 0.000000 8.887098 8.816146 4.614351 4.923865 6.208643 5.856572 3.431065 6.708804 6.442304 3.923842 2.168924 3.439378 1.095000 2.180410 8.140082 7.367650 6.871421 5.873730 5.016879 2.516421 4.347440 0.000000 9.897952 9.326078 5.351248 6.153468 7.394047 6.363140 3.917706 7.536619 6.472298 3.443150 3.443470 2.179735 2.181374 1.095035 8.905153 7.490198 6.571247 5.775694 4.343840 4.356824 2.513317 2.514050 0.000000 0.995746 2.375588 5.435029 5.092178 3.792936 4.497791 6.860032 3.235037 5.149197 7.609471 7.709805 9.009497 9.092554 9.677050 1.949823 4.632783 5.562115 6.092149 7.260387 7.418964 9.686738 9.824756 10.770587 0.000000 C10H9N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:9,14,12,13,10,11,6,7,8,15,5,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1/rA:24OO1NN2N2C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s5s6;s6;s7;s7;s10;s11;s12s13;s1s2s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7485278 0.3116775 0.2720216 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= 5886 NPrTT= 30723 LenC2= 5343 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.45D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.972290955015 -699.267026483306 0.705264471709 -699.888097049084 -0.621070565779 -700.171971862569 -0.283874813485 -700.198326692461 -0.026354829891 -700.252219410692 -0.053892718232 -700.255592409814 -0.003372999122 -700.255972596971 -0.000380187156 -700.256092480477 -0.000119883506 -700.256116624195 -0.000024143719 -700.256118701242 -0.000002077047 -700.256098686430 0.000020014812 -700.256098214978 0.000000471452 -700.256098928345 -0.000000713367 -700.256098942219 -0.000000013874 -700.256098972901 -0.000000030682 -700.256098975427 -0.000000002526 -700.256098975511 -0.000000000084 -700.256098975555 -0.000000000044 -700.256098975566 -0.000000000010 -700.256098976 20 6.970436071485e+02 -3.460947819030e+03 1.149913725982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 4.51D+02 1.21D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 1.39D+02 2.91D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 5.05D-01 6.81D-02. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 4.08D-04 2.23D-03. 58 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 9.78D-08 2.46D-05. 11 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 7.32D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.58D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.449 -1.917 130.006 -2.286 -7.469 66.106 383.120 -2.006 300.107 -5.359 -17.124 111.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.100S 2017-08-29T01:12:58.000+02:00 -18.81086 -18.76811 -14.10223 -14.07203 -14.04353 -10.04710 -9.98771 -9.97849 -9.95608 -9.93606 -9.93201 -9.93015 -9.92982 -9.92935 -9.92217 -1.02224 -1.01473 -0.93671 -0.87389 -0.79824 -0.76924 -0.70757 -0.70258 -0.67916 -0.62814 -0.60807 -0.57667 -0.55106 -0.53524 -0.50933 -0.47083 -0.45025 -0.44791 -0.42354 -0.41805 -0.41261 -0.40338 -0.39984 -0.39472 -0.38248 -0.37361 -0.35260 -0.34195 -0.33937 -0.32987 -0.29677 -0.29230 -0.27631 -0.25192 -0.25021 -0.23851 -0.23660 -0.23181 -0.08998 -0.07969 -0.06196 -0.04095 0.03999 0.04164 0.05918 0.06924 0.07925 0.09947 0.10871 0.11438 0.12057 0.13210 0.13440 0.13831 0.14808 0.15522 0.17047 0.18182 0.18840 0.20468 0.21782 0.22261 0.23906 0.25482 0.25830 0.26200 0.26627 0.27310 0.28251 0.29427 0.29940 0.31443 0.32045 0.33237 0.33912 0.34386 0.35794 0.36525 0.37227 0.37720 0.37998 0.39283 0.39469 0.40180 0.41368 0.42102 0.43374 0.44859 0.45194 0.46864 0.47488 0.48777 0.50248 0.51467 0.53596 0.54433 0.56422 0.58591 0.59921 0.60259 0.60812 0.62974 0.63711 0.64449 0.66673 0.68224 0.69072 0.69283 0.75754 0.78805 0.81106 0.81846 0.83687 0.86170 0.88279 0.88975 0.90879 0.94035 0.95587 0.96206 1.01520 1.01677 1.04937 1.07423 1.08297 1.10631 1.12681 1.15277 1.17625 1.22838 1.27004 1.31857 1.33056 1.41159 1.46112 1.49306 1.60029 1.70656 22.25192 22.30959 22.51004 22.53154 22.53336 22.59640 22.61296 22.64887 22.67452 22.74724 31.38660 31.46356 31.54340 41.46092 41.53332 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 O O N N N C C C C C C C C C C H H H H H H H H H -0.390546 -0.267702 -0.310416 -0.053218 -0.043652 0.313606 0.416727 -0.138499 -0.749656 -0.327636 -0.357734 -0.217885 -0.205798 -0.237373 0.164925 0.296250 0.243082 0.249616 0.246850 0.277602 0.234948 0.237628 0.237227 0.381654 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 O O N N N C C C C C C C C C C -0.008892 -0.267702 -0.310416 -0.053218 -0.043652 0.313606 0.416727 -0.138499 0.039292 -0.080786 -0.080132 0.017063 0.031830 -0.000146 0.164925 0.00000 -1.45695377e+00 1.24979921e+00 2.85456891e-01 2.18449321e+02 -1.91655893e+00 1.30005718e+02 -2.28550470e+00 -7.46893796e+00 6.61058835e+01 -7.8158 -2.9795 -0.0005 -0.0004 -0.0001 7.3873 45.5009 53.0354 65.0748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4969 53.0333 65.0648 96.0363 169.6778 178.3296 208.3868 257.4218 267.7614 286.5893 326.2948 391.5659 407.0702 450.6608 497.7476 546.5761 567.8854 610.9158 640.2795 651.9939 662.9571 682.2742 695.6159 713.0991 755.6980 764.4861 842.2077 858.3727 923.2685 946.4321 975.9437 989.2868 998.1597 1014.0593 1016.7131 1038.8221 1050.8563 1089.1868 1144.4521 1175.9560 1188.0010 1189.2685 1242.0658 1264.0979 1321.1682 1362.9515 1385.8825 1407.7700 1419.5417 1445.0006 1453.5928 1479.9836 1497.6267 1539.5590 1597.3285 1609.6747 1629.3613 2989.9710 3071.8424 3119.1021 3137.1033 3148.0320 3162.9658 3174.2605 3182.4804 3518.9218 4.8292 6.6080 5.7328 5.5307 4.5503 1.2634 3.2736 4.5430 4.6632 4.5035 4.8229 6.2318 2.8781 9.9275 3.7767 4.9427 1.3578 6.4022 5.4320 4.8750 4.8906 5.4812 2.1434 5.0318 9.1092 1.7068 1.3513 4.1862 1.4245 6.1999 1.3819 6.0706 1.3253 3.3860 2.6122 1.7812 1.5819 1.5468 2.3484 1.0522 2.3095 1.6093 11.9442 2.7853 1.3546 3.9631 9.0348 1.2870 3.6606 1.9027 1.2577 1.4400 1.7944 7.7234 6.6728 6.1359 7.7412 1.0395 1.0952 1.0994 1.0856 1.0898 1.0941 1.0965 1.0990 1.0641 0.0059 0.0110 0.0143 0.0301 0.0772 0.0237 0.0838 0.1774 0.1970 0.2179 0.3025 0.5630 0.2810 1.1879 0.5513 0.8700 0.2580 1.4078 1.3121 1.2210 1.2664 1.5033 0.6111 1.5076 3.0650 0.5877 0.5647 1.8173 0.7155 3.2720 0.7755 3.5005 0.7779 2.0515 1.5909 1.1325 1.0292 1.0812 1.8123 0.8573 1.9205 1.3411 10.8567 2.6223 1.3931 4.3376 10.2240 1.5028 4.3461 2.3407 1.5657 1.8584 2.3713 10.7858 10.0310 9.3671 12.1086 5.4753 6.0887 6.3021 6.2947 6.3630 6.4491 6.5097 6.5581 7.7631 0.2968 1.7415 3.5421 0.3861 1.2921 0.8034 2.8579 0.6248 0.5294 6.9962 1.4517 3.6464 0.0071 5.2900 13.7416 15.3179 95.5968 0.2941 12.9300 38.4698 31.3754 15.2660 38.9196 39.1623 8.8302 67.4264 1.9803 23.6084 5.7757 62.9622 2.1146 0.2614 0.6719 1.6933 314.2582 20.2022 4.8587 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