Gaussian 09 GINC-KIMIK2022 CBGUSER 000149409 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2099.inp" -scrdir="/scratch/" chk=000149409.chk nprocshared=4 mem=7GB #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 000149409 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 6 10 12 24 25 4 6 7 5 8 10 11 9 13 16 14 17 12 18 19 15 20 13 21 15 22 23 1.3402 1.3485 1.4095 1.0113 1.0113 1.4353 1.415 1.4174 1.4104 1.4175 1.3873 1.406 1.392 1.3941 1.0869 1.3984 1.087 1.3935 1.09 1.0869 1.391 1.088 1.3844 1.0866 1.3878 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 12 12 24 4 4 6 3 3 5 4 4 10 1 1 3 3 3 13 4 4 14 6 6 12 1 1 5 5 5 15 2 2 9 7 7 12 8 8 15 11 11 14 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 14 14 14 15 15 15 10 24 25 25 6 7 7 5 8 8 10 11 11 3 9 9 13 16 16 14 17 17 12 18 18 5 19 19 15 20 20 9 13 13 12 21 21 15 22 22 14 23 23 118.421 120.0713 120.0413 119.8868 117.934 124.204 117.862 118.6286 124.7671 116.6043 117.7944 121.2143 120.9914 122.6392 118.0174 119.3434 121.7527 121.1438 117.1035 121.9868 121.0514 116.9618 121.9065 119.0202 119.0732 124.5827 114.0363 121.3809 120.5685 120.5894 118.8421 120.1295 120.2689 119.6015 119.5338 119.4496 121.0166 120.0536 119.8812 120.0652 119.5726 120.1869 120.2405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 6 6 24 24 25 25 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 10 10 1 1 3 3 3 3 16 16 4 4 17 17 6 6 18 18 5 5 20 20 2 2 9 9 8 8 22 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 6 6 10 10 12 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 3 9 5 19 9 13 9 13 5 8 5 8 1 9 1 9 13 16 13 16 10 11 10 11 14 17 14 17 1 19 1 19 15 20 15 20 12 18 12 18 12 21 12 21 15 22 15 22 2 13 2 13 14 23 14 23 7 21 7 21 11 23 11 23 0.0197 -179.9999 -0.0047 179.996 -0.1511 179.8912 -179.8871 0.1552 0.0135 -179.9915 -179.981 0.0141 -0.0242 179.9957 179.9707 -0.0095 -179.9962 -0.0036 0.0094 -179.9981 0.0001 -179.9998 -179.9953 0.0048 179.9759 -0.0013 -0.029 179.9938 -0.005 179.9942 179.9949 -0.0059 0.019 179.9999 -179.9809 0.0 -179.9855 0.0337 -0.0044 -179.9852 0.0048 179.9749 -179.9881 -0.0179 0.0296 -179.9927 -179.9924 -0.0146 -179.9391 0.0189 0.0417 179.9997 -0.0191 179.9862 179.9997 0.005 179.9392 -0.0305 -0.0188 -179.9884 -0.0047 179.9899 -179.9824 0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5668 LenP2D= 19714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.08D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01565 0.01566 0.01799 0.01828 0.01867 0.01964 0.01981 0.02008 0.02026 0.02041 0.02090 0.02093 0.02116 0.02148 0.02175 0.02184 0.02192 0.02218 0.02230 0.02243 0.02294 0.02345 0.13716 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16037 0.16103 0.21221 0.22023 0.22447 0.23353 0.23566 0.23939 0.24544 0.24960 0.25041 0.25131 0.34400 0.34823 0.35053 0.35170 0.35198 0.35240 0.35277 0.35342 0.35477 0.38591 0.39184 0.40598 0.40845 0.43037 0.43824 0.44558 0.45299 0.45597 0.45760 0.45772 0.45975 0.46438 0.47131 0.47341 0.48481 0.50325 0.55312 RFO step: Lambda=-3.76862830D-06. 1 2 0.00039146 0.00000029 0.00000018 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66217 2.51483 2.63342 1.91957 1.91905 2.75402 2.73302 2.69604 2.72523 2.70116 2.73842 2.69608 2.68097 2.63914 2.07002 2.64903 2.06913 2.66889 2.06960 2.07769 2.64590 2.07353 2.71534 2.07336 2.69615 2.07129 2.06972 2.05471 2.10718 2.11163 2.06438 2.06841 2.16637 2.04840 2.05390 2.16978 2.05950 2.06694 2.09990 2.11635 2.14110 2.03669 2.10539 2.12519 2.09174 2.06626 2.10948 2.09459 2.07912 2.11161 2.04790 2.12368 2.18132 2.03396 2.06790 2.10387 2.07370 2.10562 2.12109 2.09421 2.06789 2.10789 2.09319 2.08211 2.10901 2.08829 2.08588 2.08461 2.10483 2.09375 0.00003 3.14156 0.00000 3.14159 -0.00059 3.14116 -3.14091 0.00083 0.00003 -3.14157 -3.14156 0.00002 -0.00005 -3.14158 3.14155 0.00002 -3.14157 0.00000 0.00002 3.14159 -0.00001 3.14159 -3.14159 0.00001 3.14158 0.00004 -0.00003 -3.14157 -0.00001 3.14158 3.14158 -0.00001 0.00001 3.14157 -3.14158 -0.00002 -3.14157 0.00004 -0.00004 3.14157 -0.00005 3.14156 3.14157 -0.00001 0.00003 -3.14156 3.14157 -0.00002 -3.14143 0.00001 0.00014 3.14158 -0.00001 3.14158 -3.14157 0.00002 3.14148 -0.00012 0.00003 -3.14157 -0.00001 3.14159 3.14158 -0.00001 0.00060 0.00001 0.00018 -0.00005 0.00001 0.00000 -0.00079 0.00028 -0.00048 0.00006 -0.00009 -0.00014 -0.00022 -0.00003 -0.00009 0.00014 -0.00009 -0.00019 -0.00003 -0.00009 0.00013 -0.00011 -0.00034 -0.00006 -0.00036 -0.00008 -0.00003 -0.00021 0.00001 -0.00007 0.00005 0.00016 -0.00009 -0.00007 0.00007 -0.00001 -0.00006 -0.00002 0.00016 -0.00013 -0.00006 -0.00019 0.00025 -0.00011 0.00016 -0.00005 0.00000 0.00011 -0.00011 -0.00011 0.00011 0.00000 0.00007 -0.00020 0.00013 -0.00007 0.00017 -0.00010 -0.00006 -0.00001 0.00008 -0.00004 -0.00004 0.00008 -0.00005 0.00005 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00105 -0.00043 -0.00022 0.00003 0.00000 0.00000 -0.00069 0.00008 -0.00039 -0.00002 0.00043 -0.00018 -0.00022 -0.00024 0.00003 -0.00014 -0.00001 -0.00008 -0.00006 0.00010 -0.00011 0.00002 0.00021 -0.00002 0.00002 -0.00003 -0.00007 -0.00027 0.00027 0.00017 -0.00044 0.00023 0.00010 -0.00033 0.00000 -0.00007 0.00007 -0.00004 0.00012 -0.00009 -0.00007 -0.00045 0.00051 0.00007 -0.00022 0.00015 -0.00013 -0.00019 0.00032 -0.00008 -0.00038 0.00046 0.00015 0.00068 -0.00083 -0.00009 -0.00020 0.00029 0.00039 -0.00008 -0.00031 0.00014 0.00036 -0.00050 0.00003 0.00022 -0.00025 0.00000 0.00022 -0.00022 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00076 0.00022 0.00047 -0.00011 0.00002 0.00004 -0.00148 0.00069 -0.00097 0.00018 -0.00026 -0.00018 -0.00035 0.00010 -0.00026 0.00043 -0.00024 -0.00036 -0.00005 -0.00028 0.00036 -0.00031 -0.00070 -0.00014 -0.00069 -0.00019 -0.00002 -0.00056 -0.00004 -0.00048 0.00053 0.00041 -0.00034 -0.00007 0.00003 0.00020 -0.00024 -0.00017 0.00052 -0.00035 -0.00008 -0.00061 0.00070 -0.00041 0.00093 -0.00051 0.00005 0.00079 -0.00084 -0.00061 0.00081 -0.00019 0.00036 -0.00156 0.00120 -0.00032 0.00111 -0.00080 -0.00044 -0.00006 0.00050 -0.00010 -0.00051 0.00061 -0.00013 0.00012 0.00001 0.00012 -0.00001 -0.00010 -0.00003 0.00005 0.00000 0.00002 0.00024 0.00011 -0.00016 -0.00028 -0.00004 -0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00005 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00006 0.00004 0.00002 0.00007 0.00004 0.00003 0.00000 -0.00006 -0.00005 0.00002 0.00003 -0.00012 0.00001 -0.00009 0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00006 0.00008 -0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00180 -0.00021 0.00025 -0.00008 0.00003 0.00004 -0.00217 0.00077 -0.00136 0.00015 0.00017 -0.00037 -0.00057 -0.00015 -0.00023 0.00029 -0.00025 -0.00044 -0.00011 -0.00018 0.00025 -0.00029 -0.00049 -0.00015 -0.00066 -0.00021 -0.00009 -0.00083 0.00023 -0.00032 0.00009 0.00064 -0.00024 -0.00040 0.00003 0.00013 -0.00016 -0.00020 0.00064 -0.00044 -0.00015 -0.00106 0.00121 -0.00035 0.00071 -0.00036 -0.00008 0.00060 -0.00052 -0.00069 0.00042 0.00027 0.00051 -0.00088 0.00037 -0.00041 0.00092 -0.00051 -0.00005 -0.00014 0.00019 0.00005 -0.00015 0.00010 -0.00010 0.00034 -0.00024 0.00012 0.00021 -0.00033 -0.00003 0.00004 0.00000 0.00001 0.00030 0.00018 -0.00023 -0.00035 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00005 0.00004 0.00002 0.00006 0.00003 0.00003 0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00011 0.00000 -0.00009 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00007 0.00009 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 2.66398 2.51462 2.63368 1.91949 1.91908 2.75406 2.73085 2.69680 2.72387 2.70131 2.73859 2.69571 2.68040 2.63899 2.06979 2.64932 2.06888 2.66846 2.06949 2.07751 2.64615 2.07324 2.71485 2.07321 2.69548 2.07107 2.06962 2.05388 2.10741 2.11131 2.06446 2.06905 2.16614 2.04800 2.05393 2.16991 2.05934 2.06673 2.10055 2.11591 2.14095 2.03563 2.10660 2.12484 2.09245 2.06590 2.10940 2.09518 2.07861 2.11091 2.04832 2.12395 2.18183 2.03308 2.06827 2.10346 2.07462 2.10511 2.12104 2.09407 2.06808 2.10794 2.09304 2.08221 2.10891 2.08864 2.08564 2.08472 2.10504 2.09343 0.00000 -3.14159 0.00000 -3.14158 -0.00029 3.14133 -3.14114 0.00048 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00000 -3.14159 3.14158 -0.00001 -3.14158 0.00000 0.00002 -3.14159 0.00000 3.14158 3.14159 -0.00001 -0.00001 -3.14159 3.14158 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00001 3.14159 -3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00000 -3.14155 0.00002 0.00005 -3.14157 0.00001 -3.14158 -3.14159 0.00000 3.14154 -0.00003 -0.00002 3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000789 0.000129 0.001875 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.291915e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 6 10 12 24 25 4 6 7 5 8 10 11 9 13 16 14 17 12 18 19 15 20 13 21 15 22 23 1.4088 1.3308 1.3935 1.0158 1.0155 1.4574 1.4463 1.4267 1.4421 1.4294 1.4491 1.4267 1.4187 1.3966 1.0954 1.4018 1.0949 1.4123 1.0952 1.0995 1.4001 1.0973 1.4369 1.0972 1.4267 1.0961 1.0952 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 12 12 24 4 4 6 3 3 5 4 4 10 1 1 3 3 3 13 4 4 14 6 6 12 1 1 5 5 5 15 2 2 9 7 7 12 8 8 15 11 11 14 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 14 14 14 15 15 15 10 24 25 25 6 7 7 5 8 8 10 11 11 3 9 9 13 16 16 14 17 17 12 18 18 5 19 19 15 20 20 9 13 13 12 21 21 15 22 22 14 23 23 117.7261 120.7325 120.9874 118.2801 118.511 124.1241 117.3649 117.6798 124.3193 118.0009 118.4267 120.3157 121.2577 122.6758 116.694 120.6302 121.7642 119.8477 118.3881 120.8641 120.011 119.125 120.9862 117.3359 121.6778 124.9807 116.5372 118.4821 120.543 118.8141 120.643 121.5294 119.9894 118.4812 120.7733 119.9309 119.2958 120.8373 119.6504 119.5123 119.4391 120.5978 119.9631 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 6 6 24 24 25 25 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 10 10 1 1 3 3 3 3 16 16 4 4 17 17 6 6 18 18 5 5 20 20 2 2 9 9 8 8 22 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 6 6 10 10 12 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 3 9 5 19 9 13 9 13 5 8 5 8 1 9 1 9 13 16 13 16 10 11 10 11 14 17 14 17 1 19 1 19 15 20 15 20 12 18 12 18 12 21 12 21 15 22 15 22 2 13 2 13 14 23 14 23 7 21 7 21 11 23 11 0.0016 -180.0019 0.0002 -180.0001 -0.0336 179.975 -179.9611 0.0475 0.002 -179.9988 -179.9983 0.0009 -0.0027 180.0009 179.9976 0.0012 -179.9985 0.0002 0.0012 -180.0001 -0.0003 -180.0003 180.0003 0.0004 -180.0009 0.0022 -0.0016 -179.9986 -0.0008 179.9995 179.9992 -0.0006 0.0008 -180.0012 180.0008 -0.0012 180.0013 0.0024 -0.0021 179.999 -0.0027 179.9979 -180.0015 -0.0008 0.0017 180.0017 179.9987 -0.0013 -179.991 0.0006 0.0079 -180.0005 -0.0007 -180.0009 -179.9987 0.0011 179.9935 -0.0071 0.0018 180.0012 -0.0005 -180.0003 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770399 0.000000 2.417431 4.231897 0.000000 2.813688 5.666028 1.435308 0.000000 2.422092 6.423035 2.447293 1.410411 0.000000 1.340163 3.716342 1.415035 2.442397 2.773985 0.000000 3.676092 3.694111 1.417412 2.521196 3.776893 2.426122 0.000000 4.228941 6.612837 2.527837 1.417539 2.406110 3.778676 3.040443 0.000000 2.342326 2.429092 2.422949 3.718667 4.165841 1.392046 2.759900 4.946829 0.000000 1.348499 5.988093 2.745179 2.395505 1.387252 2.309710 4.159181 3.670241 3.574838 0.000000 3.692729 7.821042 3.748753 2.453834 1.405959 4.178800 4.971493 2.774609 5.570136 2.431001 0.000000 3.633894 1.409546 2.822432 4.256880 5.056126 2.435178 2.400557 5.223891 1.393485 4.744149 6.444711 0.000000 4.151666 2.422896 2.456093 3.791842 4.901163 2.813140 1.394112 4.433572 2.400842 4.977971 6.194934 1.384357 0.000000 5.062976 7.973522 3.802011 2.462752 2.790941 4.901623 4.437851 1.398420 6.172646 4.178175 2.401296 6.573855 5.830064 0.000000 4.850379 8.503815 4.278533 2.844330 2.429170 5.063141 5.239313 2.413565 6.434012 3.700429 1.391014 7.096246 6.585583 1.387767 0.000000 4.590036 4.543767 2.187206 2.798188 4.191828 3.425168 1.086877 2.772045 3.846059 4.856370 5.184021 3.366184 2.122622 4.123351 5.159286 0.000000 4.916034 6.469257 2.807661 2.186465 3.408464 4.202438 2.775395 1.087018 5.165443 4.572515 3.860481 5.148656 4.122251 2.124996 3.376091 2.141816 0.000000 2.560703 2.644141 3.408190 4.585166 4.779204 2.144320 3.849883 5.893435 1.090013 3.906170 6.148946 2.146182 3.383215 7.045795 7.155271 4.935888 6.197497 0.000000 2.047864 6.818247 3.829905 3.398522 2.162422 3.258027 5.241448 4.564182 4.390043 1.086885 2.691490 5.656637 6.009852 4.837298 4.076896 5.940253 5.534587 4.507080 0.000000 4.033902 8.507815 4.618361 3.439613 2.171961 4.797275 5.920994 3.862573 6.159056 2.685848 1.088025 7.173641 7.073060 3.380799 2.139836 6.217007 4.948179 6.586161 2.487203 0.000000 5.238294 2.670152 3.432301 4.666343 5.871822 3.899660 2.148005 5.082629 3.394492 6.040561 7.110849 2.155803 1.086631 6.472674 7.367626 2.423636 4.563830 4.290287 7.083198 8.035809 0.000000 6.124763 8.737746 4.680617 3.440262 3.877030 5.877257 5.092907 2.156074 7.093083 5.264241 3.387872 7.361628 6.478789 1.086127 2.148448 4.572446 2.432534 8.013245 5.908978 4.277751 6.990472 0.000000 5.807829 9.587786 5.364011 3.929972 3.413336 6.115475 6.306874 3.399685 7.494924 4.580056 2.152261 8.180745 7.662224 2.149906 1.085648 6.170292 4.267029 8.183039 4.774573 2.461807 8.424400 2.478667 0.000000 4.861926 1.011263 4.812014 6.217967 6.797018 4.024458 4.503211 7.288949 2.636479 6.165606 8.202617 2.106648 3.334883 8.609955 9.012526 5.429073 7.254794 2.416116 6.876798 8.788143 3.676913 9.438646 10.085962 0.000000 5.675770 1.011312 4.825085 6.250373 7.145783 4.534773 4.019014 7.044049 3.342006 6.838803 8.522883 2.106382 2.633171 8.433797 9.091673 4.688603 6.750483 3.651612 7.718577 9.276060 2.448597 9.110581 10.176740 1.750602 0.000000 1.6689629 0.4002278 0.3228148 -9.91809 -9.90830 -9.90747 -9.90692 -9.90572 -9.90530 -9.90458 -9.90320 -9.90200 -9.88542 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00582 -13.98195 -9.94681 -9.92457 -9.92422 -9.91809 -9.90830 -9.90747 -9.90692 -9.90572 -9.90530 -9.90458 -9.90320 -9.90200 -9.88542 -0.87240 -0.83970 -0.79108 -0.76535 -0.71443 -0.70117 -0.67305 -0.65525 -0.59344 -0.58120 -0.56454 -0.53629 -0.50111 -0.49043 -0.47560 -0.44315 -0.43970 -0.43578 -0.40279 -0.38849 -0.38743 -0.37966 -0.37673 -0.36464 -0.34144 -0.34037 -0.32451 -0.31316 -0.31168 -0.29803 -0.27991 -0.25080 -0.23074 -0.20021 -0.19072 -0.17307 -0.08055 -0.05647 -0.02295 0.00547 0.03775 0.05930 0.09541 0.09929 0.10598 0.10992 0.13045 0.13408 0.13571 0.14872 0.16181 0.16858 0.18125 0.18622 0.20631 0.21699 0.21787 0.22684 0.23531 0.25352 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-56.8009 -81.0899 -93.2810 -3.7586 -0.0310 0.0027 20.2564 -4.0326 -16.2238 -3.7586 -0.0310 0.0027 81.2523 -22.7292 -0.0026 -5.7995 -1.7667 -0.1420 -3.4854 4.3633 0.0003 0.0137 -2494.0579 -889.6564 -101.9127 -6.3339 -0.8253 -30.3961 0.0035 0.0023 -0.0089 -591.9422 -666.3839 -186.6522 0.0342 0.0012 0.7834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854905 0.000000 2.505236 4.276208 0.000000 2.904009 5.732623 1.457364 0.000000 2.466194 6.493344 2.481182 1.442130 0.000000 1.408762 3.744965 1.446252 2.495535 2.817619 0.000000 3.769738 3.728845 1.426681 2.547966 3.822748 2.454366 0.000000 4.331142 6.675565 2.552656 1.429394 2.461396 3.838377 3.063613 0.000000 2.406865 2.448476 2.489006 3.803094 4.235602 1.418707 2.825238 5.037652 0.000000 1.330791 6.046722 2.808992 2.483808 1.449112 2.345223 4.230287 3.780294 3.617161 0.000000 3.748655 7.911063 3.797748 2.488436 1.426703 4.243414 5.031532 2.833521 5.660576 2.506184 0.000000 3.717368 1.393548 2.882870 4.339088 5.134172 2.463833 2.463441 5.309625 1.412317 4.806523 6.543356 0.000000 4.235472 2.451203 2.466494 3.821974 4.944840 2.828313 1.396572 4.459365 2.448426 5.033866 6.254935 1.436897 0.000000 5.144577 8.036724 3.823010 2.462532 2.826451 4.954762 4.463679 1.401805 6.257249 4.275419 2.441246 6.657775 5.858322 0.000000 4.919245 8.591187 4.322084 2.866438 2.454830 5.128410 5.294552 2.459890 6.529300 3.785406 1.400149 7.198228 6.641789 1.426739 0.000000 4.680722 4.595515 2.188818 2.801176 4.223497 3.456141 1.095406 2.764304 3.920357 4.925923 5.224929 3.445051 2.145927 4.123253 5.193482 0.000000 5.007462 6.499596 2.810351 2.192640 3.461086 4.238945 2.770820 1.094938 5.231836 4.671066 3.928225 5.207638 4.119159 2.158253 3.444858 2.108626 0.000000 2.570405 2.728201 3.461814 4.648927 4.814951 2.153867 3.919756 5.968116 1.095185 3.897374 6.203669 2.195130 3.458495 7.108586 7.218894 5.015059 6.255045 0.000000 2.070566 6.925063 3.908439 3.474026 2.197348 3.333678 5.328958 4.654946 4.476660 1.099465 2.725516 5.757663 6.095322 4.905695 4.120518 6.016210 5.621659 4.548793 0.000000 4.051822 8.582380 4.659459 3.474052 2.179103 4.843522 5.975351 3.930692 6.226116 2.721646 1.097266 7.253596 7.123932 3.443850 2.174973 6.257919 5.025459 6.611226 2.478466 0.000000 5.332441 2.682006 3.456226 4.709330 5.930940 3.925485 2.164090 5.119674 3.440964 6.111335 7.186182 2.193471 1.097174 6.514758 7.440079 2.464848 4.572302 4.370081 7.180959 8.103178 0.000000 6.219316 8.810887 4.713248 3.452308 3.922524 5.942154 5.129646 2.164872 7.190724 5.371495 3.430907 7.458584 6.518060 1.096079 2.185791 4.583345 2.476970 8.090948 5.984815 4.347434 7.043144 0.000000 5.885886 9.685409 5.417318 3.961600 3.451387 6.192963 6.369230 3.446999 7.601393 4.675988 2.172813 8.292683 7.726317 2.189986 1.095247 6.209050 4.339707 8.257429 4.827274 2.516900 8.503616 2.513697 0.000000 4.969072 1.015792 4.885023 6.315294 6.897882 4.082189 4.559055 7.380738 2.671744 6.248694 8.324446 2.102520 3.377269 8.702650 9.130032 5.497413 7.310150 2.523205 7.015421 8.893863 3.695416 9.539413 10.215262 0.000000 5.765593 1.015517 4.866422 6.312863 7.216035 4.565261 4.050164 7.100184 3.369250 6.902617 8.611786 2.104865 2.661012 8.491915 9.177042 4.739081 6.773952 3.739767 7.827165 9.351467 2.457106 9.178139 10.271186 1.743724 0.000000 1.5929595 0.3917644 0.3144341 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5650 LenP2D= 19585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.883335799064 -609.955510431534 -0.072174632470 -610.064128414717 -0.108617983183 -610.062554926378 0.001573488338 -610.077997172115 -0.015442245737 -610.079426094584 -0.001428922469 -610.079481377446 -0.000055282862 -610.079495585643 -0.000014208197 -610.079391685217 0.000103900427 -610.079391829697 -0.000000144480 -610.079391931825 -0.000000102128 -610.079392042814 -0.000000110989 -610.079392052392 -0.000000009579 -610.079392052638 -0.000000000246 -610.079392052722 -0.000000000083 -610.079392052734 -0.000000000013 -610.079392053 16 6.079331098425e+02 -3.183446121829e+03 1.083036012066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01046189e-01 -9.47216721e-01 -2.00369262e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.037745587 0.047731338 0.000019692 -0.013856105 -0.002390696 -0.000055821 -0.003802892 -0.021122665 -0.000011016 -0.003738511 -0.022199040 -0.000017766 -0.016821577 -0.007424744 0.000001024 0.016843068 -0.023628659 -0.000040905 0.001534896 -0.006080889 0.000003621 -0.001354208 -0.012647544 0.000036850 0.020337046 0.012598964 0.000010952 0.041628938 0.038289592 -0.000008453 -0.015498606 0.000641437 0.000030129 0.039692404 0.025029497 0.000079422 -0.020992470 -0.029132741 0.000005707 0.014928312 -0.018823048 -0.000038012 -0.015343100 0.020158777 -0.000005114 -0.004915025 -0.004114582 -0.000003147 0.005235160 -0.004004110 -0.000003612 -0.001736942 0.004913065 -0.000003115 -0.006444962 0.005319218 -0.000002821 0.000328187 0.006716335 -0.000005121 0.004047330 -0.005182139 -0.000010394 -0.002491488 -0.005943111 0.000009311 -0.006747457 0.000624624 0.000001461 0.003156848 0.002222445 0.000006459 0.003756742 -0.001551326 0.000000670 0.047731338 0.014311075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.094473130662 -610.094533816073 -0.000060685411 -610.094512669416 0.000021146657 -610.094539389182 -0.000026719766 -610.094540354437 -0.000000965255 -610.094540375014 -0.000000020577 -610.094540380532 -0.000000005519 -610.094540381110 -0.000000000578 -610.094540381187 -0.000000000077 -610.094540381198 -0.000000000011 -610.094540381 10 6.069755488103e+02 -3.156693769884e+03 1.070257950847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.012958 -13.989013 -9.955273 -9.933252 -9.930880 -9.923056 -9.915016 -9.912110 -9.911441 -9.910939 -9.908921 -9.908395 -9.908226 -9.907780 -9.893022 -0.857151 -0.843666 -0.780237 -0.758817 -0.703319 -0.691960 -0.670615 -0.651092 -0.582418 -0.574946 -0.562088 -0.531322 -0.502259 -0.484956 -0.474702 -0.443603 -0.436689 -0.427540 -0.397836 -0.388266 -0.384216 -0.376257 -0.368565 -0.364229 -0.341947 -0.335201 -0.322738 -0.312218 -0.306994 -0.296664 -0.279716 -0.242469 -0.231114 -0.203309 -0.195035 -0.172763 -0.077694 -0.057249 -0.031270 0.001516 0.028584 0.054408 0.089263 0.090629 0.102230 0.106102 0.127165 0.129484 0.132172 0.143659 0.154555 0.157664 0.173835 0.176577 0.199293 0.210058 0.212448 0.224856 0.229999 0.249510 0.256852 0.258583 0.261946 0.271344 0.283165 0.285491 0.297276 0.310854 0.317963 0.321604 0.323013 0.341175 0.341223 0.345612 0.353065 0.361468 0.368789 0.371738 0.375366 0.389069 0.393047 0.395720 0.399423 0.407908 0.418488 0.422833 0.432163 0.434170 0.451817 0.455394 0.458328 0.468073 0.496783 0.512312 0.512392 0.532365 0.542694 0.566633 0.567120 0.575732 0.589119 0.615448 0.619568 0.647863 0.651616 0.667658 0.690896 0.698066 0.713769 0.725454 0.776687 0.806434 0.818510 0.838552 0.856227 0.904166 0.911295 0.936601 0.952517 0.959696 0.982026 0.994572 1.001284 1.017386 1.022290 1.044822 1.125268 1.133796 1.147452 1.169579 1.206109 1.226984 1.251278 1.276717 1.307955 1.368177 1.428215 1.452628 1.493321 1.523436 22.257179 22.452469 22.521743 22.568742 22.579886 22.614317 22.631263 22.667181 22.699279 22.727723 22.750512 22.771169 22.809690 31.488139 31.569789 22.047023 22.045742 15.957460 15.954043 15.953733 15.953425 15.952642 15.955696 15.952696 15.954372 15.954230 15.955852 15.954343 15.954804 15.953279 1.800735 1.871303 1.561185 1.594365 1.627256 1.634877 1.672186 1.725781 1.578313 1.538655 1.507019 1.443515 1.553917 1.179411 1.337498 1.530835 1.311148 1.398882 1.393563 1.300533 1.373109 1.407784 0.969455 1.354381 1.481420 1.043181 1.395586 1.509971 1.176802 1.496014 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-0.00156 -0.00707 -0.00928 0.00290 0.00904 -0.01680 -0.00686 -0.01938 0.02218 0.00351 0.07530 -0.02900 -0.06563 0.08096 -0.02731 0.04927 0.02513 -0.01350 -0.05518 0.06785 0.00001 -0.02051 -0.04918 0.00007 0.05374 0.00678 -0.00001 0.04760 -0.00004 0.00002 -0.00002 -0.00004 0.01031 -0.00005 0.00008 0.00004 -0.00023 0.00009 0.00056 -1.08519 0.00134 -0.73064 -1.14223 0.76207 0.15264 0.07414 0.11975 -0.07044 -0.00049 -0.55350 0.31189 0.32423 -0.10784 0.17415 -0.29131 0.67820 0.01160 -0.68169 0.22811 0.00023 0.27553 0.52532 0.36697 -0.00047 -0.00002 0.02851 -0.21984 0.00016 -0.07359 -0.00452 0.13156 0.26268 0.43331 -0.17262 0.04471 0.00015 0.00016 0.29594 -0.00215 0.00022 -0.03655 -0.02331 -0.15748 -0.09885 -0.00187 0.54442 -0.31458 -0.00036 0.04180 -0.00032 0.04408 0.05162 -0.36006 -0.00010 -0.42322 -0.00055 -0.00016 -0.08455 -0.24852 0.26313 -0.18223 -0.16603 0.11338 -0.22134 -0.54508 -0.00032 0.12784 0.13455 -1.41707 0.89463 -1.33339 1.32439 0.28357 -1.07042 0.89265 -0.36908 -0.21823 -0.54470 -0.22630 -0.17520 -0.20607 0.18143 -0.24983 0.87154 0.26375 -0.14626 -0.16419 0.38017 0.36179 -0.00324 0.16563 -0.18250 0.05424 0.34044 0.20073 -0.47282 -0.13081 0.00945 -0.01173 -0.01818 -0.00553 -0.02153 -0.03082 0.01523 -0.02199 -0.01754 -0.01183 0.00546 0.00143 -0.00289 0.02075 -0.02144 0.01137 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S 1.15978 0.83025 0.88733 0.77177 0.99826 1.08854 0.82719 -0.01475 0.20226 0.28697 1.15902 0.83142 0.81058 0.75683 0.94871 0.98234 1.22524 0.19231 0.22475 0.56875 1.17427 0.81380 0.74617 0.45499 0.90949 0.91132 0.80569 -0.13324 -0.21146 0.22534 1.17436 0.81375 0.75334 0.45978 0.91969 0.92082 0.76036 -0.14326 -0.16023 0.21359 1.17432 0.81382 0.75075 0.46137 0.92277 0.91403 0.78257 -0.14120 -0.23840 0.22046 1.17439 0.81382 0.76133 0.41865 0.92617 0.86871 0.78045 -0.05168 0.08246 0.22288 1.17436 0.81399 0.74986 0.55945 0.92454 0.93407 0.75942 0.06841 0.13589 0.24510 1.17435 0.81402 0.74986 0.54623 0.92359 0.93002 0.76672 0.06835 0.15360 0.24815 1.17428 0.81405 0.74209 0.56433 0.91056 0.92105 0.81262 0.24469 0.11305 0.25823 1.17441 0.81398 0.76522 0.54419 0.89197 0.94922 0.74260 0.26667 0.19010 0.22587 1.17439 0.81399 0.75292 0.57153 0.91843 0.94195 0.74894 0.06793 0.16007 0.24662 1.17444 0.81408 0.76828 0.32335 0.83078 0.95265 0.77449 -0.07483 -0.29790 0.18684 1.17433 0.81409 0.74423 0.55885 0.92483 0.90400 0.79914 0.18729 0.09089 0.26774 1.17443 0.81410 0.75564 0.53290 0.92491 0.92998 0.74412 0.02797 0.09070 0.24486 1.17440 0.81416 0.75331 0.53354 0.93949 0.90957 0.76041 0.14771 -0.02972 0.24863 0.51828 0.26422 0.51823 0.25799 0.51107 0.23536 0.51690 0.23528 0.51483 0.25193 0.51517 0.26738 0.51600 0.25794 0.51571 0.25471 0.49457 0.19341 0.49553 0.19712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.037591 -0.699940 0.303619 0.287807 0.339513 0.002836 -0.365113 -0.374902 -0.554958 -0.564225 -0.396764 0.547833 -0.465392 -0.239614 -0.251497 0.217503 0.223779 0.253570 0.247827 0.233239 0.217453 0.226063 0.229585 0.312022 0.307348 0.00000 6.71846002e-01 -9.42115625e-01 -7.46313758e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7077 -2.3946 -0.0019 2.9411 -54.8170 -81.0811 -94.1712 -3.8810 -0.0115 0.0011 21.8727 -4.3913 -17.4814 -3.8810 -0.0115 0.0011 96.5011 -23.8440 -0.0009 -6.4397 -1.8815 -0.0552 -2.9612 4.1222 -0.0019 0.0039 -2477.2687 -929.3791 -103.9114 -10.3508 -0.2710 -33.7574 -0.0123 0.0543 -0.0177 -608.0358 -683.4359 -194.9777 0.0199 0.0045 0.3015 0 -610.0945404 7.615E-9 3.042E-4 16.2618356,-3.2648193,-12.9970163,-2.8854101,-0.008578,0.0008468 C01 [X(C13H10N2)] 0.671846 -0.9421156 -0.0007463 @ -0.000184089 0.000775325 0.000001507 0.000270537 0.000129548 -0.000015108 0.000120234 0.001140065 0.000001222 -0.000121743 0.000473892 -0.000002786 0.000091770 -0.000629218 -0.000000285 0.000224890 -0.001607448 -0.000006084 -0.000024235 -0.000345531 0.000002075 0.000271706 -0.000015353 0.000003942 -0.000078576 0.000181116 0.000000116 -0.000286965 -0.000232655 0.000000720 0.000285977 0.000450264 0.000002291 -0.000589663 -0.000215822 0.000012359 0.000276663 0.000261086 -0.000004687 -0.000367243 0.000143500 -0.000001246 0.000090278 -0.000376320 -0.000000323 0.000125820 0.000037482 0.000000031 -0.000135140 0.000028482 -0.000001087 0.000033938 -0.000051686 0.000000309 0.000178231 -0.000000187 -0.000000209 -0.000068336 -0.000157253 -0.000001007 -0.000079500 0.000022752 0.000000335 0.000022025 0.000080399 -0.000000312 0.000031467 -0.000023375 0.000000012 -0.000040041 -0.000031628 0.000003678 -0.000048007 -0.000037436 0.000004537 184.15249999999997 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149409 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2117.inp" -scrdir="/scratch/" chk=000149409-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 000149409 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001606 0.000304 0.002058 0.000580 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.641734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.3657366038 170 400 170 51 51 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854905 0.000000 2.505236 4.276208 0.000000 2.904010 5.732624 1.457364 0.000000 2.466194 6.493344 2.481181 1.442130 0.000000 1.408762 3.744964 1.446253 2.495536 2.817620 0.000000 3.769738 3.728845 1.426681 2.547966 3.822748 2.454366 0.000000 4.331142 6.675564 2.552655 1.429393 2.461397 3.838377 3.063612 0.000000 2.406865 2.448476 2.489006 3.803094 4.235601 1.418707 2.825238 5.037652 0.000000 1.330792 6.046722 2.808991 2.483808 1.449112 2.345223 4.230287 3.780294 3.617161 0.000000 3.748655 7.911062 3.797747 2.488435 1.426702 4.243414 5.031531 2.833521 5.660575 2.506183 0.000000 3.717368 1.393547 2.882871 4.339088 5.134172 2.463833 2.463442 5.309625 1.412318 4.806524 6.543356 0.000000 4.235472 2.451203 2.466494 3.821974 4.944840 2.828312 1.396572 4.459364 2.448426 5.033865 6.254934 1.436897 0.000000 5.144577 8.036723 3.823009 2.462532 2.826450 4.954763 4.463678 1.401806 6.257248 4.275418 2.441245 6.657775 5.858322 0.000000 4.919246 8.591187 4.322084 2.866437 2.454831 5.128411 5.294552 2.459890 6.529299 3.785406 1.400149 7.198228 6.641788 1.426738 0.000000 4.680723 4.595515 2.188818 2.801177 4.223498 3.456141 1.095406 2.764304 3.920357 4.925924 5.224929 3.445051 2.145926 4.123254 5.193482 0.000000 5.007462 6.499596 2.810351 2.192640 3.461087 4.238945 2.770820 1.094937 5.231836 4.671066 3.928225 5.207638 4.119159 2.158254 3.444857 2.108627 0.000000 2.570404 2.728201 3.461814 4.648927 4.814951 2.153866 3.919755 5.968116 1.095184 3.897374 6.203669 2.195130 3.458494 7.108585 7.218893 5.015058 6.255045 0.000000 2.070566 6.925062 3.908438 3.474026 2.197348 3.333678 5.328957 4.654946 4.476659 1.099465 2.725516 5.757663 6.095321 4.905694 4.120518 6.016210 5.621659 4.548792 0.000000 4.051822 8.582379 4.659459 3.474052 2.179103 4.843523 5.975351 3.930693 6.226116 2.721645 1.097266 7.253597 7.123931 3.443850 2.174974 6.257919 5.025459 6.611225 2.478466 0.000000 5.332441 2.682006 3.456227 4.709331 5.930941 3.925485 2.164091 5.119674 3.440965 6.111336 7.186182 2.193471 1.097175 6.514758 7.440079 2.464848 4.572303 4.370081 7.180959 8.103179 0.000000 6.219317 8.810887 4.713248 3.452308 3.922525 5.942155 5.129646 2.164872 7.190724 5.371495 3.430907 7.458585 6.518060 1.096080 2.185790 4.583346 2.476970 8.090948 5.984815 4.347434 7.043145 0.000000 5.885887 9.685408 5.417318 3.961600 3.451387 6.192963 6.369230 3.446999 7.601392 4.675988 2.172813 8.292684 7.726317 2.189986 1.095247 6.209051 4.339707 8.257429 4.827274 2.516900 8.503617 2.513697 0.000000 4.969072 1.015792 4.885024 6.315294 6.897882 4.082189 4.559055 7.380737 2.671744 6.248694 8.324445 2.102520 3.377268 8.702649 9.130032 5.497412 7.310150 2.523205 7.015420 8.893863 3.695415 9.539413 10.215262 0.000000 5.765593 1.015517 4.866422 6.312863 7.216035 4.565260 4.050164 7.100184 3.369251 6.902617 8.611785 2.104864 2.661011 8.491915 9.177042 4.739080 6.773952 3.739767 7.827165 9.351467 2.457105 9.178139 10.271186 1.743724 0.000000 C13H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:15,14,11,8,13,7,9,10,5,12,4,3,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s6;s1s5;s5;s2s9;s7s12;s8;s11s14;s7;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5929595 0.3917644 0.3144341 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= 6105 NPrTT= 31720 LenC2= 5650 LenP2D= 19585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.46D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.912911821900 -609.979967795593 -0.067055973693 -610.080772040931 -0.100804245338 -610.082896932685 -0.002124891754 -610.093726934838 -0.010830002153 -610.094571565882 -0.000844631044 -610.094602144234 -0.000030578352 -610.094614154500 -0.000012010266 -610.094540321181 0.000073833319 -610.094540498160 -0.000000176979 -610.094540518305 -0.000000020145 -610.094540659821 -0.000000141515 -610.094540667722 -0.000000007901 -610.094540668061 -0.000000000339 -610.094540668170 -0.000000000108 -610.094540668164 0.000000000006 -610.094540668 16 6.069755476304e+02 -3.156693786456e+03 1.070257961554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 1.01D+03 2.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.39D+02 1.90D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 9.05D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 4.75D-04 3.72D-03. 62 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 6.53D-08 3.81D-05. 12 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 5.45D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 2.43D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.786 1.621 158.837 -0.006 -0.004 59.689 616.857 4.084 368.645 -0.010 -0.011 89.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197S 2017-07-30T17:04:21.000+02:00 -14.01296 -13.98901 -9.95527 -9.93325 -9.93088 -9.92306 -9.91502 -9.91211 -9.91144 -9.91094 -9.90892 -9.90840 -9.90823 -9.90778 -9.89302 -0.85715 -0.84367 -0.78024 -0.75882 -0.70332 -0.69196 -0.67061 -0.65109 -0.58242 -0.57495 -0.56209 -0.53132 -0.50226 -0.48496 -0.47470 -0.44360 -0.43669 -0.42754 -0.39784 -0.38827 -0.38422 -0.37626 -0.36856 -0.36423 -0.34195 -0.33520 -0.32274 -0.31222 -0.30699 -0.29666 -0.27972 -0.24247 -0.23111 -0.20331 -0.19504 -0.17276 -0.07769 -0.05725 -0.03127 0.00152 0.02858 0.05441 0.08926 0.09063 0.10223 0.10610 0.12716 0.12948 0.13217 0.14366 0.15455 0.15766 0.17384 0.17658 0.19929 0.21006 0.21245 0.22485 0.23000 0.24951 0.25685 0.25858 0.26195 0.27134 0.28316 0.28549 0.29728 0.31085 0.31796 0.32160 0.32301 0.34117 0.34122 0.34561 0.35307 0.36147 0.36879 0.37174 0.37537 0.38907 0.39305 0.39572 0.39942 0.40791 0.41849 0.42283 0.43216 0.43417 0.45182 0.45539 0.45833 0.46807 0.49678 0.51231 0.51239 0.53237 0.54269 0.56663 0.56712 0.57573 0.58912 0.61545 0.61957 0.64786 0.65162 0.66766 0.69090 0.69807 0.71377 0.72545 0.77669 0.80643 0.81851 0.83855 0.85623 0.90417 0.91129 0.93660 0.95252 0.95970 0.98203 0.99457 1.00128 1.01739 1.02229 1.04482 1.12527 1.13380 1.14745 1.16958 1.20611 1.22698 1.25128 1.27672 1.30796 1.36818 1.42822 1.45263 1.49332 1.52344 22.25718 22.45247 22.52174 22.56874 22.57989 22.61432 22.63126 22.66718 22.69928 22.72772 22.75051 22.77117 22.80969 31.48814 31.56979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.037590 -0.699938 0.303619 0.287811 0.339525 0.002829 -0.365112 -0.374909 -0.554956 -0.564227 -0.396767 0.547829 -0.465395 -0.239612 -0.251499 0.217503 0.223781 0.253570 0.247827 0.233240 0.217453 0.226063 0.229585 0.312021 0.307348 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 N N C C C C C C C C C C C C C -0.037590 -0.080568 0.303619 0.287811 0.339525 0.002829 -0.147609 -0.151128 -0.301386 -0.316399 -0.163528 0.547829 -0.247941 -0.013549 -0.021914 0.00000 -6.74088543e-01 -9.40515910e-01 7.46567974e-04 2.87786035e+02 1.62082947e+00 1.58836674e+02 -6.43097705e-03 -3.92699774e-03 5.96892888e+01 -6.0954 -5.5428 -0.0007 -0.0005 0.0003 10.2757 71.7510 106.3990 184.9553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.7470 106.3987 184.9550 198.8169 224.7166 323.0292 325.2313 361.6684 389.2889 396.8879 407.7862 439.5786 463.8436 493.0671 531.1893 541.0949 554.4147 571.9996 656.9945 680.3837 718.2149 726.9495 761.8718 762.1298 788.2115 824.8191 867.4870 867.8034 886.6684 931.0200 939.2573 945.5483 966.2976 988.6718 990.5168 1032.6911 1042.0342 1106.8394 1139.2828 1164.4353 1175.6064 1231.8993 1243.2928 1271.7358 1317.4009 1330.3598 1360.3579 1389.9675 1407.0820 1420.3109 1448.1096 1471.6988 1481.7718 1538.4854 1560.0455 1576.7492 1619.2983 1636.8802 1647.8865 3089.7599 3117.7472 3118.6525 3129.0798 3142.9708 3147.8305 3150.4283 3163.2376 3565.9508 3706.2765 4.7539 3.7040 4.5166 4.4910 4.4527 3.8887 4.1568 1.1553 4.8775 1.2286 2.8075 2.9861 4.6254 6.5934 2.8080 3.2694 6.7250 6.8253 3.7025 5.7891 6.1813 3.4176 6.6874 1.2972 1.9002 1.9589 1.4406 4.9983 1.9520 1.4583 2.8258 1.3775 1.4458 7.2429 1.3437 2.0822 1.4958 2.3606 1.7329 1.4754 1.0953 1.4980 1.9065 1.6481 2.4562 2.8149 2.3797 2.1394 4.9987 3.5796 4.0520 4.3520 3.0498 4.1152 7.3138 7.1495 6.1980 1.8202 2.1824 1.0908 1.0865 1.0871 1.0879 1.0955 1.0923 1.0937 1.0999 1.0450 1.1040 0.0144 0.0247 0.0910 0.1046 0.1325 0.2391 0.2591 0.0890 0.4355 0.1140 0.2751 0.3400 0.5863 0.9444 0.4668 0.5640 1.2179 1.3157 0.9416 1.5789 1.8786 1.0641 2.2870 0.4439 0.6955 0.7852 0.6387 2.2178 0.9042 0.7448 1.4688 0.7256 0.7954 4.1712 0.7768 1.3083 0.9569 1.7039 1.3252 1.1786 0.8919 1.3394 1.7364 1.5705 2.5116 2.9353 2.5947 2.4353 5.8310 4.2545 5.0063 5.5537 3.9453 5.7389 10.4874 10.4725 9.5754 2.8735 3.4918 6.1353 6.2226 6.2297 6.2758 6.3758 6.3769 6.3958 6.4846 7.8289 8.9350 3.7625 0.8179 2.3676 3.3204 1.4416 6.1561 1.6756 169.2494 0.1564 134.3538 12.9026 1.8706 1.2341 1.0187 2.7195 0.3525 0.4416 7.2142 12.2302 1.3593 0.5913 5.5552 3.8145 78.2932 20.3562 26.8371 1.0785 8.0873 27.0108 16.5628 6.0336 0.3407 10.0526 0.3292 0.1678 9.8952 3.9633 11.9332 2.0477 4.9918 0.0656 49.9015 11.0396 5.0845 1.8915 76.8245 5.3246 4.7837 0.1309 9.7952 16.0061 18.5529 105.1046 14.0073 34.8948 19.5543 92.6698 7.4910 480.6674 24.3708 18.9385 2.0232 9.0791 3.7332 12.8298 45.9100 35.5396 117.6707 22.3641 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.31 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 0.36 0.00 0.00 0.45 0.00 0.00 0.34 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 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