Gaussian 09 GINC-KIMIK2023 CBGUSER 000289897 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27486.inp" -scrdir="/scratch/" chk=000289897.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 2 5 6 3 4 7 14 8 15 9 16 10 17 11 18 11 19 12 20 13 21 22 13 23 24 1.4452 1.4222 1.4222 1.4081 1.408 1.3957 1.0885 1.3957 1.0885 1.3436 1.1042 1.3436 1.1042 1.3987 1.09 1.3987 1.09 1.4585 1.0964 1.4585 1.0964 1.0877 1.34 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 7 2 2 8 1 1 9 1 1 10 3 3 11 4 4 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 4 7 14 14 8 15 15 9 16 16 10 17 17 11 18 18 11 19 19 12 20 20 13 21 21 8 22 22 13 23 23 12 24 24 116.8312 116.8343 126.3345 119.8792 119.8828 120.238 119.4321 120.4513 120.1076 119.4319 120.4519 120.1071 129.4046 112.1858 118.399 129.4042 112.1871 118.3981 120.5568 119.5631 119.8787 120.557 119.563 119.8786 129.7452 116.9324 113.3202 129.7455 116.9321 113.3201 119.7819 120.1091 120.109 127.6807 113.3805 118.9379 127.6811 113.3802 118.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 2 2 5 5 1 1 4 4 1 1 3 3 2 2 14 14 2 2 15 15 1 1 16 16 1 1 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 9 9 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 3 4 9 16 9 16 10 17 10 17 7 14 7 14 8 15 8 15 11 18 11 18 11 19 11 19 12 20 12 20 13 21 13 21 8 22 8 22 7 22 7 22 13 23 13 23 12 24 12 24 10 24 10 24 -48.9583 131.0404 131.0484 -48.9529 179.8917 -1.3273 -0.1157 178.6653 179.9605 -1.2599 -0.0321 178.7475 179.7795 -1.3152 -0.2191 178.6861 179.781 -1.3136 -0.2204 178.6851 0.4425 -179.9943 -178.4666 1.0966 0.443 -179.9939 -178.4663 1.0968 -0.0683 179.3459 -178.7851 0.6291 -0.0536 179.3544 -178.769 0.6391 -0.2244 179.7757 -179.7861 0.214 -0.2241 179.7757 -179.7858 0.2141 0.6232 -179.7423 -178.808 0.8265 0.5575 -179.8076 -178.8678 0.7671 -0.8801 179.5028 179.5032 -0.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 5050 NPrTT= 25957 LenC2= 4741 LenP2D= 16608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00957 0.01307 0.01378 0.01711 0.01783 0.01784 0.02001 0.02069 0.02073 0.02075 0.02098 0.02106 0.02117 0.02118 0.02130 0.02137 0.02143 0.02178 0.02420 0.02442 0.02728 0.14518 0.15012 0.15983 0.15983 0.15995 0.15995 0.15997 0.15999 0.16000 0.16024 0.16171 0.19884 0.21996 0.22002 0.22004 0.22084 0.22768 0.23775 0.25000 0.25000 0.33220 0.33439 0.34065 0.34083 0.34137 0.34150 0.34808 0.34810 0.34986 0.35003 0.35082 0.36198 0.36977 0.38764 0.41221 0.41550 0.41775 0.44137 0.44773 0.45625 0.45962 0.48502 0.53980 0.55826 0.58556 RFO step: Lambda=-6.60002692D-07. 1 2 3 0.00246173 0.00000251 0.00000000 0.00000215 0.00000145 0.00000145 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 D54 D55 D56 2.71179 2.70302 2.70300 2.69205 2.69205 2.66452 2.06934 2.66452 2.06933 2.58116 2.06727 2.58116 2.06725 2.67273 2.07103 2.67274 2.07103 2.79841 2.07239 2.79841 2.07239 2.06912 2.58004 2.07431 2.07431 2.06128 2.06141 2.16050 2.10714 2.10727 2.06878 2.10264 2.09595 2.08355 2.10262 2.09601 2.08350 2.28566 1.94961 2.04650 2.28564 1.94966 2.04646 2.10845 2.08013 2.09440 2.10846 2.08013 2.09439 2.27849 1.98848 2.01578 2.27850 1.98848 2.01577 2.07534 2.10392 2.10392 2.20942 2.01378 2.05986 2.20944 2.01376 2.05986 -0.62264 2.51890 2.51926 -0.62238 3.13875 -0.06289 -0.00317 3.07837 3.14037 -0.06127 -0.00090 3.08065 3.13561 -0.05557 -0.00593 3.08607 3.13572 -0.05547 -0.00592 3.08607 0.01198 3.13148 -3.08037 0.03913 0.01197 3.13148 -3.08037 0.03914 -0.00384 3.10416 -3.08267 0.02534 -0.00365 3.10423 -3.08248 0.02539 -0.00598 3.13561 -3.12530 0.01629 -0.00597 3.13562 -3.12530 0.01629 0.02348 -3.13548 -3.08410 0.04013 0.02191 -3.13691 -3.08553 0.03882 -0.03232 3.12691 3.12705 0.00309 0.00001 0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00004 -0.00013 -0.00001 -0.00013 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00008 -0.00001 -0.00001 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00009 0.00004 0.00008 -0.00013 0.00004 0.00008 -0.00013 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00012 0.00003 -0.00015 0.00012 0.00003 -0.00015 -0.00007 0.00004 0.00004 -0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 0.00001 0.00001 0.00001 0.00012 -0.00013 0.00012 -0.00013 0.00001 0.00008 0.00001 0.00008 -0.00007 -0.00003 -0.00007 -0.00003 -0.00019 0.00002 -0.00019 0.00002 -0.00008 -0.00009 0.00002 0.00002 0.00005 0.00005 -0.00010 0.00009 0.00009 -0.00019 0.00005 0.00026 -0.00029 0.00005 0.00026 -0.00029 -0.00005 -0.00003 0.00011 -0.00005 -0.00003 0.00011 0.00017 -0.00006 -0.00010 0.00017 -0.00006 -0.00010 0.00015 0.00046 -0.00061 0.00015 0.00046 -0.00061 -0.00025 0.00013 0.00013 -0.00006 -0.00024 0.00030 -0.00006 -0.00024 0.00030 -0.00376 -0.00376 -0.00376 -0.00376 -0.00034 0.00045 -0.00034 0.00045 -0.00032 0.00048 -0.00031 0.00048 0.00004 0.00055 0.00003 0.00054 0.00003 0.00055 0.00004 0.00055 -0.00007 0.00048 -0.00059 -0.00004 -0.00007 0.00048 -0.00060 -0.00004 0.00044 0.00075 -0.00039 -0.00008 0.00044 0.00075 -0.00039 -0.00008 0.00003 0.00003 -0.00052 -0.00052 0.00003 0.00003 -0.00052 -0.00052 0.00025 0.00011 -0.00008 -0.00022 0.00023 0.00009 -0.00010 -0.00023 -0.00066 -0.00052 -0.00052 -0.00037 -0.00023 0.00007 0.00007 -0.00019 -0.00018 -0.00006 0.00004 -0.00006 0.00004 -0.00028 -0.00003 -0.00028 -0.00003 0.00002 0.00009 0.00002 0.00009 0.00023 0.00004 0.00023 0.00004 -0.00009 -0.00006 -0.00005 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00033 -0.00035 0.00005 0.00033 -0.00036 -0.00017 0.00003 0.00011 -0.00017 0.00005 0.00010 -0.00002 -0.00026 0.00028 -0.00002 -0.00026 0.00028 0.00041 -0.00006 -0.00038 0.00041 -0.00006 -0.00038 -0.00006 0.00003 0.00003 -0.00024 -0.00017 0.00041 -0.00023 -0.00017 0.00041 -0.00014 -0.00017 -0.00011 -0.00014 -0.00002 -0.00059 -0.00005 -0.00061 0.00019 -0.00039 0.00022 -0.00036 -0.00002 0.00049 0.00001 0.00052 0.00001 0.00052 -0.00002 0.00049 0.00001 -0.00032 -0.00052 -0.00085 0.00001 -0.00032 -0.00050 -0.00084 -0.00001 -0.00114 0.00058 -0.00054 -0.00001 -0.00114 0.00060 -0.00053 -0.00001 0.00000 0.00033 0.00033 0.00000 -0.00001 0.00034 0.00033 -0.00033 -0.00011 0.00080 0.00102 -0.00049 -0.00027 0.00065 0.00088 0.00065 0.00042 0.00043 0.00021 -0.00012 0.00008 0.00008 -0.00018 -0.00018 0.00007 -0.00009 0.00007 -0.00009 -0.00027 0.00005 -0.00027 0.00005 -0.00005 0.00005 -0.00005 0.00005 0.00004 0.00007 0.00004 0.00007 -0.00017 -0.00015 -0.00003 -0.00003 0.00003 0.00006 -0.00009 0.00008 0.00011 -0.00019 0.00011 0.00058 -0.00065 0.00010 0.00059 -0.00065 -0.00022 0.00001 0.00022 -0.00022 0.00002 0.00021 0.00015 -0.00032 0.00018 0.00015 -0.00032 0.00018 0.00056 0.00040 -0.00098 0.00056 0.00040 -0.00098 -0.00031 0.00016 0.00016 -0.00030 -0.00041 0.00071 -0.00029 -0.00041 0.00071 -0.00390 -0.00393 -0.00387 -0.00390 -0.00036 -0.00013 -0.00039 -0.00016 -0.00013 0.00009 -0.00009 0.00012 0.00001 0.00104 0.00004 0.00106 0.00005 0.00106 0.00002 0.00104 -0.00006 0.00016 -0.00111 -0.00089 -0.00005 0.00016 -0.00110 -0.00088 0.00043 -0.00039 0.00019 -0.00062 0.00044 -0.00039 0.00022 -0.00061 0.00003 0.00003 -0.00019 -0.00019 0.00003 0.00003 -0.00018 -0.00019 -0.00008 0.00000 0.00073 0.00080 -0.00026 -0.00017 0.00055 0.00064 -0.00002 -0.00010 -0.00008 -0.00017 2.71166 2.70310 2.70307 2.69187 2.69187 2.66459 2.06925 2.66459 2.06924 2.58088 2.06732 2.58089 2.06729 2.67268 2.07108 2.67269 2.07108 2.79845 2.07246 2.79845 2.07245 2.06895 2.57989 2.07428 2.07428 2.06131 2.06147 2.16040 2.10721 2.10738 2.06859 2.10274 2.09653 2.08290 2.10273 2.09660 2.08285 2.28544 1.94962 2.04672 2.28542 1.94968 2.04667 2.10859 2.07981 2.09458 2.10861 2.07980 2.09457 2.27905 1.98889 2.01480 2.27906 1.98888 2.01478 2.07503 2.10408 2.10408 2.20912 2.01337 2.06057 2.20915 2.01335 2.06057 -0.62654 2.51497 2.51539 -0.62628 3.13839 -0.06302 -0.00357 3.07821 3.14024 -0.06118 -0.00099 3.08077 3.13563 -0.05453 -0.00589 3.08714 3.13577 -0.05441 -0.00590 3.08711 0.01192 3.13165 -3.08149 0.03824 0.01192 3.13164 -3.08147 0.03826 -0.00341 3.10377 -3.08247 0.02471 -0.00321 3.10384 -3.08227 0.02478 -0.00595 3.13564 -3.12550 0.01610 -0.00594 3.13565 -3.12548 0.01611 0.02340 -3.13548 -3.08337 0.04093 0.02165 -3.13709 -3.08499 0.03946 -0.03234 3.12681 3.12696 0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000048 0.008873 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007028e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 2 5 6 3 4 7 14 8 15 9 16 10 17 11 18 11 19 12 20 13 21 22 13 23 24 1.435 1.4304 1.4304 1.4246 1.4246 1.41 1.095 1.41 1.095 1.3659 1.094 1.3659 1.0939 1.4143 1.0959 1.4144 1.0959 1.4809 1.0967 1.4809 1.0967 1.0949 1.3653 1.0977 1.0977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 3 2 2 7 2 2 8 1 1 9 1 1 10 3 3 11 4 4 11 5 5 12 6 6 13 7 7 8 9 9 13 10 10 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 3 4 4 7 14 14 8 15 15 9 16 16 10 17 17 11 18 18 11 19 19 12 20 20 13 21 21 8 22 22 13 23 23 12 24 24 118.1029 118.1099 123.7873 120.73 120.7378 118.5322 120.4721 120.0891 119.3785 120.4713 120.0924 119.376 130.9584 111.7045 117.2556 130.9573 111.7075 117.2537 120.805 119.1828 120.0 120.8058 119.1825 119.9996 130.5477 113.9317 115.4957 130.5485 113.9313 115.4951 118.9083 120.546 120.5458 126.5903 115.3811 118.0215 126.5918 115.3801 118.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 6 6 2 2 6 6 2 2 5 5 1 1 4 4 1 1 3 3 2 2 14 14 2 2 15 15 1 1 16 16 1 1 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 9 9 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 2 2 2 2 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 3 4 9 16 9 16 10 17 10 17 7 14 7 14 8 15 8 15 11 18 11 18 11 19 11 19 12 20 12 20 13 21 13 21 8 22 8 22 7 22 7 22 13 23 13 23 12 24 12 24 10 24 10 -35.6747 144.3224 144.3432 -35.6597 179.8371 -3.6036 -0.1819 176.3774 179.9297 -3.5107 -0.0513 176.5083 179.6574 -3.1839 -0.3398 176.8189 179.6637 -3.1784 -0.3391 176.8188 0.6864 179.4208 -176.4924 2.242 0.6859 179.4206 -176.4922 2.2424 -0.22 177.8555 -176.6237 1.4517 -0.2091 177.859 -176.6133 1.4548 -0.3425 179.6573 -179.0666 0.9331 -0.3423 179.6579 -179.0667 0.9336 1.3454 -179.6496 -176.7058 2.2993 1.2555 -179.7319 -176.7881 2.2244 -1.8517 179.1589 179.1666 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445165 0.000000 2.469522 1.408051 0.000000 2.469565 1.408049 2.441734 0.000000 1.422181 2.442634 2.973611 3.593316 0.000000 1.422175 2.442670 3.593357 2.973695 2.538099 0.000000 3.743226 2.421144 1.395694 2.802971 4.307730 4.754807 0.000000 3.743253 2.421141 2.802967 1.395694 4.754734 4.307832 2.419887 0.000000 2.500792 3.740081 4.269814 4.821429 1.343627 3.119596 5.622113 6.049797 0.000000 2.500784 3.740110 4.821205 4.270185 3.119586 1.343630 6.049663 5.622435 3.123012 0.000000 4.243933 2.798768 2.426743 2.426746 5.047958 5.048055 1.398661 1.398662 6.390947 6.391044 0.000000 3.179001 4.601790 5.334865 5.534629 2.537384 3.136755 6.712162 6.871269 1.458462 2.512318 7.381978 0.000000 3.178997 4.601801 5.534032 5.335527 3.136743 2.537390 6.870811 6.712698 2.512314 1.458461 7.382016 1.339953 0.000000 2.698186 2.172784 1.088507 3.430039 2.792449 3.864881 2.158002 3.891290 3.926512 4.920487 3.412051 5.047368 5.410539 0.000000 2.698266 2.172787 3.430041 1.088505 3.864880 2.792538 3.891291 2.157994 4.920948 3.927170 3.412047 5.411666 5.048604 4.333335 0.000000 2.104257 2.505859 2.616669 3.674456 1.104218 3.448494 3.813910 4.601178 2.106161 4.191439 4.662866 3.496624 4.226156 2.368263 4.156956 0.000000 2.104266 2.505929 3.674896 2.616326 3.448517 1.104216 4.601597 3.813762 4.191463 2.106152 4.663046 4.226165 3.496617 4.157549 2.367426 4.205328 0.000000 4.620221 3.408944 2.153442 3.892991 5.001791 5.675941 1.090023 3.407655 6.255719 6.928205 2.159487 7.411949 7.665874 2.479588 4.981300 4.383882 5.567310 0.000000 4.620262 3.408941 3.892988 2.153441 5.675873 5.001904 3.407655 1.090024 6.928457 6.256191 2.159487 7.666624 7.412798 4.981300 2.479578 5.566767 4.383562 4.307628 0.000000 3.440263 4.511722 4.826882 5.628188 2.083733 4.202356 6.118996 6.766226 1.096406 4.193923 6.980947 2.143655 3.409672 4.350226 5.798345 2.365440 5.259378 6.630563 7.666935 0.000000 3.440254 4.511760 5.628108 4.827140 4.202351 2.083732 6.766221 6.119263 4.193930 1.096406 6.981090 3.409680 2.143654 5.798118 4.350642 5.259355 2.365422 7.666865 6.630934 5.247208 0.000000 5.331587 3.886422 3.410909 3.410910 6.106802 6.106906 2.159981 2.159981 7.450371 7.450481 1.087654 8.465716 8.465759 4.307999 4.307992 5.654965 5.655156 2.487298 2.487296 7.999309 7.999472 0.000000 4.240119 5.641017 6.292129 6.594111 3.425441 4.222115 7.672303 7.920703 2.144001 3.477555 8.396819 1.095926 2.101813 5.909641 6.461612 4.245781 5.302812 8.314377 8.718434 2.327442 4.244071 9.474575 0.000000 4.240116 5.641035 6.593365 6.292981 4.222104 3.425445 7.920116 7.673020 3.477551 2.143998 8.396882 2.101811 1.095927 6.460201 5.911232 5.302807 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-0.00314 0.21189 0.51753 0.22149 0.51754 0.22152 0.51288 0.25659 0.51288 0.25662 0.51875 0.25079 0.51875 0.25079 0.51505 0.28699 0.51505 0.28699 0.51918 0.24685 0.51815 0.27415 0.51815 0.27415 -0.9541 0.0001 0.0002 0.9541 -68.8470 -68.1438 -80.9162 -0.0018 -0.0032 0.3442 3.7887 4.4919 -8.2805 -0.0018 -0.0032 0.3442 -12.0470 0.0021 0.0066 0.7779 -0.0075 -0.0263 -4.9316 -0.0080 0.0060 -17.2684 -2683.3283 -576.5849 -207.6958 -0.0061 -0.0704 0.0460 1.3941 0.0320 12.3449 -549.4351 -576.8332 -127.2561 8.6401 0.0099 0.0220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435016 0.000000 2.485537 1.424570 0.000000 2.485636 1.424573 2.448982 0.000000 1.430377 2.457446 2.937416 3.694492 0.000000 1.430364 2.457525 3.694567 2.937626 2.523387 0.000000 3.774907 2.460643 1.410005 2.820305 4.313093 4.860042 0.000000 3.774965 2.460634 2.820288 1.410003 4.859872 4.313352 2.436142 0.000000 2.544215 3.779943 4.266998 4.944301 1.365890 3.125137 5.651320 6.178156 0.000000 2.544195 3.780003 4.944068 4.267527 3.125112 1.365893 6.178085 5.651831 3.131009 0.000000 4.291828 2.856813 2.455824 2.455834 5.123350 5.123590 1.414349 1.414352 6.488917 6.489156 0.000000 3.266509 4.679441 5.412176 5.660613 2.586197 3.183301 6.809769 7.008603 1.480856 2.543112 7.517217 0.000000 3.266498 4.679463 5.659932 5.412980 3.183268 2.586208 7.008107 6.810443 2.543095 1.480857 7.517311 1.365298 0.000000 2.722582 2.189222 1.095046 3.446149 2.695234 4.005953 2.168447 3.914237 3.868848 5.086979 3.440548 5.108004 5.558094 0.000000 2.722797 2.189259 3.446169 1.095044 4.006012 2.695492 3.914251 2.168417 5.087579 3.869779 3.440537 5.559470 5.109550 4.360994 0.000000 2.097633 2.524281 2.523236 3.811288 1.093950 3.431749 3.788868 4.744306 2.104986 4.190251 4.749487 3.521803 4.257302 2.141298 4.340801 0.000000 2.097649 2.524414 3.811870 2.522934 3.431819 1.093939 4.744948 3.788881 4.190327 2.104959 4.749898 4.257337 3.521781 4.341490 2.140263 4.194843 0.000000 4.650345 3.447373 2.167060 3.916157 4.976210 5.802077 1.095940 3.432947 6.249886 7.079310 2.179796 7.491778 7.809592 2.481871 5.010176 4.306290 5.745856 0.000000 4.650432 3.447364 3.916140 2.167055 5.801924 4.976500 3.432944 1.095940 7.079528 6.250603 2.179794 7.810438 7.492839 5.010161 2.481821 5.745067 4.306099 4.344699 0.000000 3.448072 4.506610 4.738262 5.732314 2.069681 4.196678 6.064430 6.868478 1.096662 4.211915 7.023695 2.189447 3.464544 4.174920 5.969047 2.312063 5.244246 6.520459 7.808014 0.000000 3.448053 4.506685 5.732275 4.738667 4.196680 2.069678 6.868605 6.064917 4.211946 1.096661 7.024042 3.464574 2.189440 5.968752 4.175539 5.244184 2.312022 7.808068 6.521103 5.282497 0.000000 5.386760 3.951744 3.448434 3.448440 6.190428 6.190688 2.184803 2.184803 7.556110 7.556380 1.094932 8.608192 8.608300 4.343305 4.343280 5.752219 5.752661 2.518850 2.518843 8.048776 8.049174 0.000000 4.332407 5.725189 6.367683 6.735699 3.490120 4.269467 7.769310 8.073333 2.188911 3.506410 8.539625 1.097676 2.115910 5.961407 6.631731 4.289553 5.333362 8.388009 8.882938 2.423739 4.304722 9.624937 0.000000 4.332394 5.725221 6.734882 6.368686 4.269437 3.490120 8.072730 7.770189 3.506396 2.188899 8.539771 2.115906 1.097676 6.630076 5.963322 5.333339 4.289491 8.881883 8.389409 4.304701 2.423690 9.625107 2.396676 0.000000 2.2489162 0.4504457 0.3869654 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= 150 150 151 151 151 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 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= 5050 NPrTT= 25957 LenC2= 4734 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.81D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.615399480134 -517.693475149609 -0.078075669475 -517.747958545823 -0.054483396214 -517.386692809947 0.361265735876 -517.815121875452 -0.428429065505 -517.844715627383 -0.029593751931 -517.844946226791 -0.000230599408 -517.844965489983 -0.000019263192 -517.844968683477 -0.000003193494 -517.845067533294 -0.000098849817 -517.845067572004 -0.000000038710 -517.845067693000 -0.000000120996 -517.845067766123 -0.000000073123 -517.845067790858 -0.000000024735 -517.845067791667 -0.000000000809 -517.845067791680 -0.000000000013 -517.845067791679 0.000000000001 -517.845067792 17 5.156046027322e+02 -2.601829846908e+03 8.686515461707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75362538e-01 3.76094277e-05 7.29287398e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015295871 -0.000000963 -0.000006263 0.018416960 -0.000000790 -0.000000525 0.003137168 -0.004170483 0.000150458 0.003135302 0.004171124 -0.000149733 -0.019093857 -0.004705761 -0.001330593 -0.019089703 0.004715664 0.001352352 -0.005309770 -0.009158125 -0.003750501 -0.005310381 0.009157522 0.003750400 0.011621467 -0.014467521 0.004628858 0.011619831 0.014468818 -0.004621399 -0.011621152 -0.000001188 -0.000002256 0.014064941 -0.016845513 0.005737405 0.014066531 0.016836128 -0.005757579 0.003187091 -0.002502192 -0.002138422 0.003185460 0.002504671 0.002140970 0.003359236 0.005189121 -0.001342387 0.003359606 -0.005189764 0.001342013 -0.001971970 -0.002872635 -0.002051965 -0.001972711 0.002871934 0.002051394 -0.005140732 -0.000959784 0.000951488 -0.005141002 0.000961930 -0.000948204 -0.005221028 -0.000000246 -0.000000971 0.003007635 0.002026849 -0.000598248 0.003006949 -0.002028796 0.000593707 0.019093857 0.007281978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.851288388745 -517.851322867583 -0.000034478838 -517.851322097636 0.000000769946 -517.851323325577 -0.000001227940 -517.851323346462 -0.000000020885 -517.851323367152 -0.000000020690 -517.851323369648 -0.000000002496 -517.851323369667 -0.000000000019 -517.851323369667 0.000000000000 -517.851323370 9 5.150897397014e+02 -2.587283526715e+03 8.616316048809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -14.044579 -9.951494 -9.944783 -9.944769 -9.909204 -9.909202 -9.907217 -9.907200 -9.905297 -9.904814 -9.902576 -9.902427 -9.902415 -0.886870 -0.773720 -0.732935 -0.712337 -0.678287 -0.678061 -0.629921 -0.606904 -0.553513 -0.547372 -0.498641 -0.495841 -0.481769 -0.446713 -0.423008 -0.407312 -0.404131 -0.396448 -0.378823 -0.364899 -0.364542 -0.354820 -0.328281 -0.320386 -0.313949 -0.307543 -0.297516 -0.275534 -0.256690 -0.228815 -0.222739 -0.138350 -0.092995 -0.040977 -0.036429 0.037175 0.070685 0.079110 0.092291 0.092344 0.118618 0.122459 0.132189 0.136009 0.136837 0.142517 0.148676 0.153888 0.167379 0.181284 0.208368 0.212368 0.217379 0.226417 0.246238 0.249008 0.258629 0.271561 0.274748 0.275219 0.283992 0.298433 0.315600 0.320336 0.321457 0.327962 0.339024 0.352392 0.359417 0.364180 0.369618 0.370185 0.382470 0.383056 0.394861 0.397362 0.409196 0.418011 0.430868 0.435875 0.442172 0.457889 0.465480 0.476693 0.480528 0.497993 0.501161 0.526669 0.545172 0.562864 0.619934 0.627432 0.632763 0.633102 0.645818 0.658713 0.664270 0.689589 0.695739 0.713281 0.746686 0.876723 0.887559 0.897436 0.921079 0.926429 0.942137 0.948026 0.979120 0.987939 0.994160 1.036897 1.054409 1.067400 1.121469 1.142630 1.170221 1.179050 1.189070 1.250247 1.261116 1.311674 1.315757 1.473472 1.496292 1.519698 22.284516 22.375035 22.490401 22.536129 22.547672 22.554075 22.632347 22.662641 22.673390 22.693071 22.747982 22.769845 31.528335 22.046186 15.956829 15.955441 15.956906 15.955808 15.956020 15.954072 15.955453 15.955202 15.957474 15.956143 15.955231 15.956582 1.866155 1.519237 1.557712 1.606617 1.679836 1.605373 1.659892 1.504539 1.563755 1.481953 1.512699 1.160597 1.382690 1.096514 1.319742 1.359510 1.147101 1.228486 1.179885 1.397933 1.331931 1.293391 1.350619 1.001808 1.425425 1.328793 1.366291 1.143180 1.110239 1.135522 1.213423 1.496673 1.313032 1.368751 1.484793 1.692143 1.571951 1.454202 1.596052 1.271820 1.449166 1.377715 1.354469 1.286825 1.522391 1.255187 1.404019 1.277161 1.386593 1.482035 1.219549 1.274750 1.640896 1.161775 1.096229 1.117681 1.302211 1.204282 1.516493 1.244566 1.297622 1.449973 1.317314 1.425453 1.604730 1.480037 1.416763 1.752007 1.780632 1.454928 1.997093 1.679464 1.879598 1.472368 1.616606 2.066588 1.684454 1.934310 2.030981 2.097131 2.145526 1.633931 1.924106 1.981153 1.892470 1.654004 1.857803 2.115875 2.115661 1.786833 3.249493 2.070659 1.808063 2.584196 2.740342 1.920322 2.364295 1.908685 2.245852 2.865910 2.233377 2.755938 2.897756 2.921510 2.864909 2.980235 2.889302 2.987755 3.052555 3.050119 2.883548 3.063702 2.749343 2.910077 2.672822 2.802125 2.535162 2.578930 2.593913 2.662536 2.663004 2.715296 2.811960 3.079294 2.877671 3.929040 57.407450 57.406150 57.396192 57.391626 57.404374 57.406118 57.391390 57.409159 57.399156 57.396736 57.389489 57.381112 80.071412 5.150897397014D+02 PT628.400S 2018-04-13T01:05:40.000+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 N C C C C C C C C C C C C H H H H H H H H H H H -0.258283 0.435789 -0.395749 -0.395758 -0.176545 -0.176461 -0.215743 -0.215758 -0.233837 -0.233884 -0.256634 -0.183155 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.15908 0.83118 0.81212 0.74123 0.95468 0.97046 1.18136 0.09376 0.09987 0.40921 1.17438 0.81411 0.76290 0.32620 0.80895 0.93447 0.82800 -0.12501 -0.11934 0.12835 1.17434 0.81410 0.74882 0.54085 0.92200 0.90434 0.80067 0.06541 0.18294 0.23944 1.17434 0.81410 0.74881 0.54083 0.92198 0.90434 0.80069 0.06538 0.18288 0.23945 1.17443 0.81409 0.76365 0.45207 0.95783 0.82934 0.78570 0.05129 0.11577 0.22143 1.17443 0.81409 0.76366 0.45200 0.95781 0.82943 0.78563 0.05118 0.11567 0.22151 1.17442 0.81413 0.75556 0.53021 0.91697 0.90906 0.77524 0.01623 0.10641 0.22288 1.17442 0.81413 0.75556 0.53022 0.91698 0.90905 0.77524 0.01630 0.10639 0.22286 1.17433 0.81420 0.74293 0.51760 0.89566 0.91453 0.81609 -0.04847 0.13685 0.26223 1.17433 0.81420 0.74292 0.51763 0.89566 0.91459 0.81603 -0.04840 0.13665 0.26240 1.17439 0.81419 0.75219 0.53396 0.93540 0.88458 0.79099 0.14808 0.01402 0.21345 1.17442 0.81414 0.75424 0.52594 0.90998 0.91475 0.76920 0.10335 -0.01398 0.23120 1.17442 0.81414 0.75424 0.52594 0.90999 0.91473 0.76921 0.10337 -0.01407 0.23125 0.51564 0.24015 0.51565 0.24028 0.51732 0.25877 0.51732 0.25887 0.51618 0.25879 0.51618 0.25880 0.51450 0.29022 0.51450 0.29023 0.51564 0.25469 0.51619 0.27464 0.51619 0.27464 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.252958 0.466983 -0.392903 -0.392808 -0.165600 -0.165410 -0.221106 -0.221153 -0.225948 -0.226015 -0.261251 -0.183242 -0.183212 0.244205 0.244076 0.223912 0.223805 0.225032 0.225029 0.195278 0.195267 0.229674 0.209172 0.209174 0.00000 -1.33294281e-01 9.84273829e-05 2.37295681e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3388 0.0003 0.0006 0.3388 -68.5948 -66.8320 -82.7962 -0.0016 -0.0044 0.2233 4.1462 5.9090 -10.0552 -0.0016 -0.0044 0.2233 -4.5758 0.0058 0.0107 0.6970 -0.0079 -0.0370 -3.4772 -0.0100 0.0114 -14.7118 -2751.2749 -610.5636 -160.4707 -0.0091 -0.1135 0.0480 -1.9377 0.0384 4.0990 -563.1730 -602.3732 -137.2423 7.6556 0.0157 0.0204 0 -517.8513234 6.708E-9 7.645E-5 3.0826084,4.3931917,-7.4758001,-0.0012225,-0.0032922,0.1660193 C01 [X(C12H11N1)] -0.1332943 0.0000984 0.0002373 @ -0.000101195 0.000001052 -0.000004462 0.000039162 0.000000280 -0.000001774 0.000101070 0.000097507 -0.000037517 0.000100573 -0.000098457 0.000037823 0.000161837 -0.000098247 0.000057266 0.000160557 0.000097048 -0.000053259 -0.000015332 0.000056492 0.000007683 -0.000015526 -0.000056729 -0.000007581 -0.000259937 0.000143795 -0.000089889 -0.000258591 -0.000143852 0.000088143 -0.000096135 0.000000237 -0.000000043 0.000095432 0.000053027 0.000000689 0.000093753 -0.000053182 -0.000000486 -0.000107565 -0.000022481 0.000013754 -0.000109000 0.000022552 -0.000013478 0.000011586 0.000008583 0.000008409 0.000013472 -0.000007873 -0.000005780 0.000020781 -0.000023024 -0.000018120 0.000020719 0.000023037 0.000018095 0.000090001 0.000003667 0.000021495 0.000089949 -0.000003161 -0.000019401 0.000049694 0.000000027 0.000000034 -0.000042706 -0.000058807 0.000004651 -0.000042601 0.000058507 -0.000006250 158.13509999999997 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289897 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31760.inp" -scrdir="/scratch/" chk=000289897-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 000289897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000260 0.000076 0.008301 0.002761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.7108585072 152 356 152 45 45 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435015 0.000000 2.485537 1.424571 0.000000 2.485636 1.424573 2.448982 0.000000 1.430376 2.457445 2.937416 3.694492 0.000000 1.430365 2.457525 3.694567 2.937627 2.523386 0.000000 3.774906 2.460643 1.410004 2.820305 4.313093 4.860042 0.000000 3.774965 2.460635 2.820288 1.410003 4.859872 4.313353 2.436142 0.000000 2.544215 3.779942 4.266998 4.944301 1.365891 3.125136 5.651320 6.178156 0.000000 2.544196 3.780004 4.944069 4.267528 3.125112 1.365893 6.178085 5.651831 3.131010 0.000000 4.291828 2.856813 2.455823 2.455834 5.123350 5.123591 1.414349 1.414353 6.488917 6.489157 0.000000 3.266509 4.679441 5.412176 5.660613 2.586197 3.183300 6.809769 7.008603 1.480857 2.543112 7.517217 0.000000 3.266499 4.679463 5.659932 5.412980 3.183268 2.586207 7.008107 6.810443 2.543095 1.480856 7.517311 1.365298 0.000000 2.722582 2.189222 1.095046 3.446149 2.695234 4.005953 2.168446 3.914237 3.868848 5.086980 3.440547 5.108004 5.558094 0.000000 2.722797 2.189259 3.446169 1.095044 4.006011 2.695492 3.914251 2.168416 5.087579 3.869779 3.440537 5.559470 5.109549 4.360994 0.000000 2.097632 2.524281 2.523236 3.811287 1.093950 3.431749 3.788867 4.744306 2.104986 4.190251 4.749487 3.521803 4.257302 2.141298 4.340801 0.000000 2.097649 2.524414 3.811870 2.522935 3.431819 1.093940 4.744947 3.788881 4.190327 2.104959 4.749898 4.257336 3.521781 4.341490 2.140263 4.194843 0.000000 4.650344 3.447373 2.167060 3.916157 4.976210 5.802078 1.095941 3.432948 6.249886 7.079311 2.179796 7.491778 7.809592 2.481871 5.010176 4.306290 5.745856 0.000000 4.650433 3.447365 3.916140 2.167055 5.801924 4.976501 3.432944 1.095940 7.079528 6.250604 2.179795 7.810438 7.492839 5.010162 2.481821 5.745068 4.306099 4.344699 0.000000 3.448072 4.506610 4.738262 5.732314 2.069682 4.196677 6.064430 6.868478 1.096661 4.211915 7.023696 2.189447 3.464543 4.174921 5.969047 2.312064 5.244246 6.520460 7.808015 0.000000 3.448053 4.506685 5.732275 4.738668 4.196680 2.069678 6.868605 6.064917 4.211946 1.096661 7.024042 3.464574 2.189440 5.968752 4.175539 5.244185 2.312022 7.808068 6.521103 5.282497 0.000000 5.386760 3.951745 3.448434 3.448440 6.190428 6.190689 2.184803 2.184804 7.556110 7.556381 1.094932 8.608192 8.608300 4.343305 4.343281 5.752219 5.752661 2.518851 2.518844 8.048776 8.049174 0.000000 4.332407 5.725189 6.367683 6.735699 3.490121 4.269466 7.769310 8.073333 2.188911 3.506410 8.539625 1.097676 2.115910 5.961407 6.631731 4.289553 5.333362 8.388010 8.882939 2.423738 4.304722 9.624937 0.000000 4.332394 5.725220 6.734882 6.368687 4.269436 3.490120 8.072729 7.770189 3.506396 2.188899 8.539771 2.115906 1.097676 6.630076 5.963322 5.333339 4.289491 8.881883 8.389409 4.304700 2.423690 9.625107 2.396675 0.000000 C12H11N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,7,8,9,10,3,4,5,6,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s4;s5;s6;s7s8;s9;s10s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2489162 0.4504457 0.3869654 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= 5050 NPrTT= 25957 LenC2= 4734 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.81D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.638646019901 -517.709340393089 -0.070694373188 -517.754655479087 -0.045315085998 -517.432732528126 0.321922950961 -517.825957803949 -0.393225275822 -517.851058328339 -0.025100524390 -517.851277535436 -0.000219207097 -517.851292898645 -0.000015363209 -517.851298476215 -0.000005577570 -517.851323789332 -0.000025313117 -517.851323769303 0.000000020029 -517.851323879219 -0.000000109916 -517.851323928763 -0.000000049545 -517.851323947000 -0.000000018237 -517.851323947729 -0.000000000729 -517.851323947740 -0.000000000011 -517.851323947751 -0.000000000011 -517.851323948 17 5.150897372513e+02 -2.587283533090e+03 8.616316133839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408875. 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= 11628 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= 6.42D-15 1.33D-09 XBig12= 7.42D+02 2.10D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.42D-15 1.33D-09 XBig12= 1.16D+02 3.14D+00. 72 vectors produced by pass 2 Test12= 6.42D-15 1.33D-09 XBig12= 6.53D-01 1.38D-01. 72 vectors produced by pass 3 Test12= 6.42D-15 1.33D-09 XBig12= 2.03D-04 2.03D-03. 54 vectors produced by pass 4 Test12= 6.42D-15 1.33D-09 XBig12= 4.12D-08 3.04D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.33D-09 XBig12= 3.96D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.33D-09 XBig12= 1.10D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.465 -0.007 131.113 -0.012 3.223 61.783 473.895 -0.026 278.255 -0.036 10.539 98.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT947.700S 2018-04-13T01:09:45.000+02:00 -14.04458 -9.95149 -9.94478 -9.94477 -9.90920 -9.90920 -9.90722 -9.90720 -9.90530 -9.90481 -9.90258 -9.90243 -9.90241 -0.88687 -0.77372 -0.73294 -0.71234 -0.67829 -0.67806 -0.62992 -0.60690 -0.55351 -0.54737 -0.49864 -0.49584 -0.48177 -0.44671 -0.42301 -0.40731 -0.40413 -0.39645 -0.37882 -0.36490 -0.36454 -0.35482 -0.32828 -0.32039 -0.31395 -0.30754 -0.29752 -0.27553 -0.25669 -0.22881 -0.22274 -0.13835 -0.09300 -0.04098 -0.03643 0.03717 0.07069 0.07911 0.09229 0.09234 0.11862 0.12246 0.13219 0.13601 0.13684 0.14252 0.14868 0.15389 0.16738 0.18128 0.20837 0.21237 0.21738 0.22642 0.24624 0.24901 0.25863 0.27156 0.27475 0.27522 0.28399 0.29843 0.31560 0.32034 0.32146 0.32796 0.33902 0.35239 0.35942 0.36418 0.36962 0.37019 0.38247 0.38306 0.39486 0.39736 0.40920 0.41801 0.43087 0.43587 0.44217 0.45789 0.46548 0.47669 0.48053 0.49799 0.50116 0.52667 0.54517 0.56286 0.61993 0.62743 0.63276 0.63310 0.64582 0.65871 0.66427 0.68959 0.69574 0.71328 0.74668 0.87672 0.88756 0.89744 0.92108 0.92643 0.94214 0.94803 0.97912 0.98794 0.99416 1.03690 1.05441 1.06740 1.12147 1.14263 1.17022 1.17905 1.18907 1.25025 1.26112 1.31167 1.31576 1.47347 1.49629 1.51970 22.28452 22.37504 22.49040 22.53613 22.54767 22.55408 22.63235 22.66264 22.67339 22.69307 22.74798 22.76985 31.52834 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.252963 0.466978 -0.392902 -0.392806 -0.165599 -0.165409 -0.221105 -0.221153 -0.225947 -0.226014 -0.261250 -0.183242 -0.183211 0.244206 0.244076 0.223912 0.223805 0.225032 0.225029 0.195278 0.195266 0.229673 0.209172 0.209174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.252963 0.466978 -0.148696 -0.148730 0.058313 0.058395 0.003927 0.003877 -0.030669 -0.030748 -0.031576 0.025930 0.025963 0.00000 -1.33294971e-01 9.41678307e-05 2.33571988e-04 2.40464909e+02 -7.07901910e-03 1.31113434e+02 -1.20433470e-02 3.22321256e+00 6.17831906e+01 -52.5252 -5.1623 -0.0004 -0.0004 0.0004 8.7890 10.3361 74.9146 93.9359 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 -52.5045 74.9144 93.9301 154.0714 270.0926 275.9378 300.8267 395.5257 410.6184 457.1098 464.7856 475.7876 521.7466 576.7425 613.5409 680.8581 695.2619 712.4821 752.0031 753.1124 789.1953 822.0368 841.0147 883.9171 886.6723 923.1055 934.5192 947.5484 949.9032 956.9373 961.0688 973.4278 980.1709 983.0069 1030.5332 1086.9104 1134.2192 1172.8470 1195.3902 1233.6202 1271.8775 1300.9141 1316.5566 1325.2788 1371.8395 1381.3387 1424.5892 1433.5197 1445.4915 1483.8748 1574.0181 1597.3125 1610.4811 1654.8914 1709.7533 3104.0451 3120.4713 3125.4047 3127.5224 3131.0641 3142.2219 3147.0775 3151.4683 3164.2368 3167.2553 3170.5646 3.0642 3.8816 4.6397 3.9167 5.0181 4.6651 3.5571 3.6815 2.9741 2.4959 6.6609 7.0962 3.1547 3.0987 6.2452 6.1832 1.9198 1.5210 1.3633 1.7662 1.4599 1.5200 3.2222 1.5865 3.7958 3.4577 1.5067 1.4074 2.1204 3.4683 1.3925 1.2877 1.2981 4.9483 2.0566 1.7238 2.3535 1.0476 1.1121 1.1348 2.3732 1.3179 1.3143 1.4015 1.6633 2.6958 1.4895 1.3651 2.4804 2.3003 5.9062 6.1915 6.0696 5.5648 8.3522 1.0817 1.0874 1.0845 1.0861 1.0877 1.0945 1.0923 1.0964 1.0927 1.0996 1.0964 0.0050 0.0128 0.0241 0.0548 0.2157 0.2093 0.1897 0.3393 0.2955 0.3073 0.8478 0.9465 0.5060 0.6073 1.3851 1.6888 0.5468 0.4549 0.4542 0.5902 0.5357 0.6052 1.3428 0.7303 1.7582 1.7360 0.7753 0.7445 1.1273 1.8713 0.7578 0.7189 0.7348 2.8172 1.2868 1.1998 1.7839 0.8490 0.9363 1.0175 2.2619 1.3141 1.3422 1.4503 1.8443 3.0307 1.7810 1.6528 3.0535 2.9842 8.6214 9.3074 9.2752 8.9792 14.3852 6.1409 6.2384 6.2417 6.2590 6.2825 6.3673 6.3737 6.4160 6.4461 6.4989 6.4938 0.7617 3.1936 1.1847 0.3802 0.1688 0.2606 1.7865 9.9494 4.3652 55.1007 0.5492 0.7418 9.2317 3.3847 0.0594 6.0565 67.0319 72.7548 4.0003 74.1832 0.6045 5.2119 4.6405 1.3071 4.5684 88.2552 0.6962 0.1084 1.0924 10.3689 0.1096 0.3882 0.3249 6.5231 14.3021 4.1000 54.3352 0.8523 8.6886 6.6364 219.7014 4.3933 38.4332 5.4485 3.9781 0.2934 1.0101 2.2247 0.6204 157.2905 19.6049 3.9578 208.1568 7.3021 76.5821 0.0331 18.3769 14.7270 14.6005 13.2137 47.8942 6.4443 20.1054 34.6733 19.5231 0.1616 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.04 0.00 0.04 0.00 0.04 0.02 -0.02 -0.04 0.02 -0.02 -0.02 0.06 0.16 0.02 0.06 0.16 0.04 -0.03 -0.04 -0.04 -0.03 -0.04 -0.03 0.01 0.08 0.03 0.01 0.08 0.00 -0.05 -0.06 -0.01 -0.08 -0.19 0.01 -0.08 -0.19 0.09 0.04 0.00 -0.09 0.04 0.00 -0.04 0.14 0.35 0.04 0.14 0.36 0.08 -0.05 -0.05 -0.08 -0.05 -0.05 -0.05 0.05 0.23 0.05 0.05 0.23 0.00 -0.09 -0.08 -0.02 -0.15 -0.39 0.02 -0.15 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.18 -0.01 0.07 -0.18 0.01 -0.02 -0.12 0.01 0.02 0.12 -0.01 -0.07 0.19 -0.01 0.07 -0.19 0.01 -0.03 -0.17 0.01 0.03 0.17 -0.02 0.00 0.00 0.02 -0.02 -0.08 0.02 0.02 0.09 -0.04 -0.13 0.30 -0.04 0.13 -0.30 0.03 -0.05 -0.17 0.03 0.05 0.17 -0.01 -0.13 0.33 -0.01 0.13 -0.33 0.01 -0.06 -0.28 0.01 0.06 0.28 -0.02 0.00 0.00 0.01 -0.04 -0.15 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