Gaussian 09 GINC-KIMIK2124 CBGUSER 000060321 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1057 1 1 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12572.inp" -scrdir="/scratch/" chk=000060321.chk nprocshared=8 mem=31GB #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 000060321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 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 (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 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 2 4 7 3 9 5 5 6 8 10 12 13 14 15 11 16 17 18 19 11 20 21 1.4403 1.3713 1.4279 1.3588 1.4428 1.3663 1.4945 1.3898 1.407 1.408 1.0809 1.0936 1.0924 1.0934 1.4105 1.0823 1.0919 1.0919 1.0926 1.4285 1.0899 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 1 1 5 3 3 4 4 4 10 1 1 1 13 13 14 5 5 11 2 2 2 17 17 18 6 6 11 8 8 10 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 7 7 3 9 9 5 5 6 6 4 8 8 10 12 12 13 14 15 14 15 15 11 16 16 17 18 19 18 19 19 11 20 20 10 21 21 103.3936 127.3442 129.2621 115.3941 124.5841 120.0218 104.0639 107.2547 127.6235 125.1218 109.8937 129.6956 120.4108 112.288 125.0455 122.6665 109.9032 110.938 109.2349 108.2323 109.501 109.0071 114.0518 123.5709 122.3773 108.0957 108.0026 109.5847 110.8768 110.0278 110.1969 124.118 118.1291 117.7529 124.0097 118.1586 117.8316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 2 2 7 7 2 2 2 4 4 4 1 9 1 1 1 3 3 3 2 2 1 1 6 6 1 1 5 5 3 3 4 4 4 4 12 12 5 5 16 16 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 2 2 2 2 4 4 4 4 7 7 7 7 7 7 3 3 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 3 9 3 9 5 6 5 6 13 14 15 13 14 15 5 5 17 18 19 17 18 19 4 8 3 8 3 8 10 12 10 12 11 16 11 16 11 20 11 20 10 21 10 21 8 21 8 21 -0.0138 -179.9235 179.8563 -0.0534 -0.0001 -179.9989 -179.8666 0.1345 -133.3305 -13.6738 106.514 46.5062 166.163 -73.6493 0.0219 179.936 -55.5324 64.4936 -175.445 124.5618 -115.4123 4.6492 -0.0205 179.9594 0.0133 -179.9688 -179.9878 0.0301 179.9573 0.0659 -0.0414 -179.9328 -179.9783 0.0184 -0.0002 179.9965 0.0274 -179.9623 179.9218 -0.0679 -0.013 179.991 179.9902 -0.0058 -0.0011 179.9949 179.9887 -0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3593 LenP2D= 12967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.67D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00214 0.00854 0.01276 0.01620 0.01745 0.01815 0.01862 0.01878 0.01972 0.02047 0.02117 0.02572 0.04012 0.07543 0.07605 0.08041 0.08342 0.13041 0.15663 0.15985 0.16007 0.16014 0.16053 0.16117 0.16203 0.16858 0.17539 0.21144 0.21556 0.22200 0.22992 0.25236 0.26435 0.29949 0.32214 0.34399 0.34526 0.34586 0.34633 0.34742 0.34791 0.34841 0.34946 0.35707 0.35781 0.36010 0.39283 0.40414 0.40922 0.41321 0.43344 0.44620 0.46286 0.47792 0.49838 0.55775 RFO step: Lambda=-1.88167162D-08. 1 2 0.00048943 0.00000025 0.00000026 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64696 2.62097 2.77986 2.53623 2.78064 2.62648 2.72555 2.67161 2.68498 2.65420 2.06539 2.07918 2.08127 2.08499 2.64379 2.06478 2.08212 2.08433 2.07589 2.71771 2.06832 2.06662 1.85719 2.15357 2.27152 1.97101 2.16467 2.14723 1.83691 1.84320 2.31053 2.12945 1.91642 2.24967 2.11710 2.02161 2.14589 2.11568 1.88233 1.93010 1.93753 1.88758 1.90509 1.91998 2.03451 2.11068 2.13800 1.92798 1.93015 1.85498 1.92618 1.91312 1.91008 2.13973 2.07437 2.06909 2.12397 2.08845 2.07077 -0.01017 -3.12667 -3.11023 0.05647 0.00892 -3.13261 3.10513 -0.03639 -2.84902 -0.78832 1.34790 0.34471 2.40541 -1.74155 0.00666 3.12344 -0.96239 1.17519 -3.03642 2.20678 -1.93883 0.13274 -0.00067 3.13937 -0.00535 3.13766 3.13619 -0.00399 -3.13721 0.00814 0.00446 -3.13338 -3.13902 0.00299 0.00086 -3.14031 -0.00215 3.14118 3.13576 -0.00410 0.00144 -3.14110 -3.14058 0.00007 -0.00080 -3.14146 3.13906 -0.00159 -0.00002 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 -0.00005 -0.00005 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00014 -0.00001 -0.00009 -0.00010 0.00003 0.00005 0.00004 -0.00008 0.00002 -0.00002 0.00006 -0.00004 -0.00005 0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00006 0.00006 -0.00007 0.00005 0.00014 0.00026 0.00003 -0.00024 -0.00020 -0.00047 -0.00206 -0.00207 -0.00194 -0.00179 -0.00180 -0.00167 0.00008 -0.00004 0.00028 0.00023 0.00029 0.00041 0.00036 0.00042 -0.00005 0.00007 0.00001 -0.00010 0.00025 0.00014 0.00019 0.00014 -0.00012 -0.00017 -0.00020 -0.00015 -0.00006 -0.00002 0.00004 -0.00002 0.00008 0.00003 -0.00002 0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00009 0.00004 -0.00007 0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00006 0.00020 -0.00011 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00008 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00010 0.00003 -0.00013 0.00000 0.00018 0.00006 0.00023 0.00010 0.00067 0.00094 0.00082 0.00062 0.00089 0.00077 -0.00004 -0.00017 0.00038 0.00038 0.00044 0.00053 0.00052 0.00058 0.00016 0.00004 -0.00021 -0.00011 -0.00011 0.00000 0.00019 0.00008 0.00005 -0.00006 0.00011 0.00000 -0.00002 -0.00013 -0.00008 -0.00005 0.00002 0.00006 -0.00001 -0.00007 0.00010 0.00004 0.00007 0.00013 0.00003 0.00009 -0.00008 0.00009 -0.00014 -0.00006 -0.00005 -0.00004 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00005 -0.00007 0.00004 0.00000 -0.00004 0.00005 0.00014 -0.00007 0.00011 -0.00021 -0.00002 0.00005 0.00003 -0.00008 0.00001 -0.00005 0.00004 -0.00002 -0.00009 0.00011 -0.00006 -0.00003 0.00009 0.00000 -0.00007 0.00007 -0.00017 0.00008 0.00001 0.00026 0.00021 -0.00018 0.00002 -0.00037 -0.00139 -0.00114 -0.00112 -0.00117 -0.00092 -0.00090 0.00004 -0.00021 0.00066 0.00061 0.00073 0.00093 0.00088 0.00101 0.00010 0.00011 -0.00020 -0.00021 0.00014 0.00014 0.00038 0.00022 -0.00007 -0.00022 -0.00009 -0.00016 -0.00008 -0.00015 -0.00004 -0.00007 0.00011 0.00009 -0.00003 -0.00005 0.00004 0.00002 0.00010 0.00011 0.00012 0.00013 2.64688 2.62106 2.77972 2.53617 2.78059 2.62645 2.72554 2.67157 2.68498 2.65419 2.06541 2.07919 2.08129 2.08501 2.64378 2.06479 2.08213 2.08432 2.07590 2.71773 2.06831 2.06662 1.85717 2.15363 2.27148 1.97105 2.16464 2.14720 1.83690 1.84316 2.31053 2.12949 1.91644 2.24972 2.11703 2.02165 2.14589 2.11564 1.88238 1.93024 1.93745 1.88769 1.90489 1.91995 2.03455 2.11071 2.13792 1.92799 1.93010 1.85503 1.92616 1.91303 1.91018 2.13967 2.07433 2.06918 2.12397 2.08838 2.07084 -0.01034 -3.12658 -3.11022 0.05673 0.00913 -3.13279 3.10516 -0.03676 -2.85041 -0.78946 1.34678 0.34354 2.40450 -1.74245 0.00670 3.12323 -0.96173 1.17580 -3.03569 2.20771 -1.93795 0.13375 -0.00057 3.13948 -0.00555 3.13745 3.13633 -0.00386 -3.13683 0.00836 0.00439 -3.13360 -3.13911 0.00284 0.00078 -3.14046 -0.00219 3.14111 3.13587 -0.00401 0.00141 -3.14115 -3.14054 0.00009 -0.00070 -3.14135 3.13918 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.002548 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.823039e-08 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 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 2 4 7 3 9 5 5 6 8 10 12 13 14 15 11 16 17 18 19 11 20 21 1.4007 1.387 1.471 1.3421 1.4715 1.3899 1.4423 1.4138 1.4208 1.4045 1.093 1.1003 1.1014 1.1033 1.399 1.0926 1.1018 1.103 1.0985 1.4381 1.0945 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 4 1 1 3 2 1 1 5 3 3 4 4 4 10 1 1 1 13 13 14 5 5 11 2 2 2 17 17 18 6 6 11 8 8 10 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 7 7 3 9 9 5 5 6 6 4 8 8 10 12 12 13 14 15 14 15 15 11 16 16 17 18 19 18 19 19 11 20 20 10 21 21 106.4089 123.3907 130.1486 112.9303 124.0262 123.0271 105.2471 105.6078 132.3837 122.0085 109.8027 128.8964 121.3008 115.8299 122.9502 121.2195 107.8495 110.5868 111.0122 108.1504 109.1538 110.0065 116.5686 120.933 122.4984 110.4649 110.5896 106.2828 110.3617 109.6135 109.4394 122.5973 118.8524 118.5501 121.6943 119.6595 118.6461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 2 2 7 7 2 2 2 4 4 4 1 9 1 1 1 3 3 3 2 2 1 1 6 6 1 1 5 5 3 3 4 4 4 4 12 12 5 5 16 16 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 2 2 2 2 4 4 4 4 7 7 7 7 7 7 3 3 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 3 9 3 9 5 6 5 6 13 14 15 13 14 15 5 5 17 18 19 17 18 19 4 8 3 8 3 8 10 12 10 12 11 16 11 16 11 20 11 20 10 21 10 21 8 21 8 -0.583 -179.1447 -178.2029 3.2353 0.511 -179.4852 177.911 -2.0851 -163.2369 -45.1673 77.2291 19.7505 137.8201 -99.7835 0.3815 178.9598 -55.141 67.3333 -173.9743 126.4389 -111.0867 7.6056 -0.0384 179.8728 -0.3064 179.7745 179.6902 -0.2288 -179.7489 0.4661 0.2555 -179.5295 -179.8526 0.1714 0.0496 -179.9265 -0.1231 179.9762 179.6659 -0.2348 0.0823 -179.9718 -179.942 0.0039 -0.0459 -179.9924 179.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1057 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440261 0.000000 2.366282 1.358822 0.000000 1.371299 2.206762 2.343048 0.000000 2.308613 2.148370 1.366306 1.494476 0.000000 2.477716 3.574799 3.670968 1.389837 2.560284 0.000000 1.427888 2.570644 3.732229 2.529371 3.715353 3.123423 0.000000 3.632557 3.535261 2.510378 2.518285 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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 H 1S 2S 13 H 1S 2S 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 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 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 N 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 H 1S|2S|13 H 1S|2S|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 1.15925 0.83087 0.83632 0.72049 0.99200 0.90849 1.14648 0.05705 0.02052 0.38017 1.15946 0.83082 0.86190 0.65773 1.00689 0.84896 1.12391 0.07242 0.11210 0.36808 1.16017 0.82975 0.92835 0.83686 0.89907 1.02749 0.86977 -0.00342 0.16544 0.25272 1.17435 0.81395 0.77267 0.30446 0.83352 0.94166 0.82242 -0.09409 -0.09894 0.19405 1.17433 0.81392 0.77585 0.36810 0.90840 0.86359 0.83728 -0.08150 0.04839 0.21870 1.17430 0.81415 0.75223 0.52776 0.90641 0.95468 0.78933 0.04219 0.12355 0.22571 1.17413 0.81440 0.73895 0.72955 0.94466 0.79883 1.00075 0.16227 0.09014 0.20175 1.17439 0.81410 0.76032 0.54803 0.89697 0.97719 0.73932 0.02020 0.13342 0.19809 1.17417 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0.000000 2.286510 1.342113 0.000000 1.386958 2.232318 2.317377 0.000000 2.253952 2.171207 1.389874 1.442299 0.000000 2.562403 3.631233 3.656712 1.413757 2.498104 0.000000 1.471041 2.528621 3.679885 2.592033 3.705839 3.289660 0.000000 3.608698 3.564605 2.535841 2.495657 1.420831 2.929864 5.013434 0.000000 2.536495 1.471453 2.473696 3.653075 3.595331 5.015065 3.034473 4.940893 0.000000 3.742133 4.540236 4.162166 2.387840 2.790512 1.404544 4.659744 2.477851 5.999830 0.000000 4.149902 4.520220 3.737007 2.795960 2.398794 2.493477 5.365789 1.399034 5.974921 1.438148 0.000000 2.945134 4.232714 4.524959 2.207747 3.502601 1.092960 3.166712 4.022627 5.481534 2.181434 3.485121 0.000000 2.089675 3.385587 4.362921 2.726652 4.068087 2.936812 1.100257 5.213188 4.071532 4.335232 5.286608 2.493473 0.000000 2.125164 2.764615 4.027780 3.373963 4.309237 4.175362 1.101359 5.666858 2.818951 5.515890 6.139127 4.068308 1.782842 0.000000 2.131956 2.975333 4.132437 3.190388 4.233022 3.834642 1.103329 5.523630 3.277344 5.174579 5.881416 3.654827 1.795690 1.806047 0.000000 4.445336 4.103554 2.858861 3.488541 2.192860 4.022444 5.898045 1.092633 5.330223 3.481180 2.189460 5.115244 6.199239 6.471623 6.380443 0.000000 2.831169 2.124347 3.226498 4.058808 4.213929 5.328130 2.938854 5.579265 1.101809 6.411926 6.521137 5.656697 4.038808 2.786847 2.809803 6.034270 0.000000 2.911374 2.126794 3.143366 4.087640 4.165624 5.376095 3.140922 5.506738 1.102979 6.420362 6.479578 5.746525 4.083568 2.558997 3.594275 5.926206 1.810040 0.000000 3.385918 2.068411 2.516101 4.279487 3.853163 5.688271 4.089330 5.043282 1.098515 6.501682 6.240236 6.290508 5.111259 3.911477 4.283624 5.207741 1.798134 1.797161 0.000000 4.683755 5.588334 5.256333 3.387299 3.884449 2.157390 5.422069 3.449659 7.034508 1.094506 2.184213 2.499322 4.924647 6.298617 5.902118 4.364800 7.400519 7.420638 7.576321 0.000000 5.242776 5.558860 4.670353 3.888693 3.401111 3.462097 6.451189 2.160439 6.996337 2.184541 1.093609 4.360046 6.329279 7.225439 6.951874 2.527410 7.562397 7.507445 7.184885 2.485518 0.000000 2.3540405 0.9100940 0.6620390 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= 128 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3590 LenP2D= 12926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.73D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.894474534557 -472.837591216652 1.056883317905 -473.669036390095 -0.831445173443 -474.177832940759 -0.508796550664 -474.178232592836 -0.000399652077 -474.190628339600 -0.012395746764 -474.191171415466 -0.000543075866 -474.191244119988 -0.000072704522 -474.191275126500 -0.000031006512 -474.191277018699 -0.000001892198 -474.191250588084 0.000026430615 -474.191250545062 0.000000043022 -474.191250698610 -0.000000153548 -474.191250717543 -0.000000018933 -474.191250734877 -0.000000017333 -474.191250736908 -0.000000002031 -474.191250736929 -0.000000000021 -474.191250736927 0.000000000002 -474.191250736937 -0.000000000010 -474.191250737 19 4.722124454986e+02 -2.279326104893e+03 7.374641199661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39806374e+00 1.16785313e+00 -1.66649032e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008977260 -0.062306033 -0.003614348 0.004006883 -0.005417908 0.001235021 -0.013511256 0.022903080 0.000239556 -0.005641948 -0.018572573 0.000251929 0.006797272 0.031336667 -0.000030484 0.020141955 -0.015428002 -0.000096747 -0.012981082 0.010887294 0.002864642 0.010769731 0.019314018 0.000001960 -0.008817961 0.010620393 -0.000270346 0.004003130 0.008612850 -0.000110961 0.000816790 -0.011396307 0.000021479 -0.001287970 0.007147378 0.000219091 0.002182194 0.003201443 -0.004524810 -0.005094583 0.000369253 -0.001123337 -0.001492382 0.005545114 0.005710364 -0.000328617 -0.006658504 -0.000018814 -0.008968005 0.001124071 0.004540061 -0.009357411 0.000280395 -0.005349173 0.002748458 -0.002756425 0.000047403 0.003655646 0.001306637 0.000000651 0.003381897 -0.000112842 0.000006865 0.062306033 0.011588231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -474.202852809291 -474.202889694027 -0.000036884735 -474.202928078261 -0.000038384234 -474.202927928142 0.000000150119 -474.202928170018 -0.000000241876 -474.202928248852 -0.000000078833 -474.202928273497 -0.000000024645 -474.202928274292 -0.000000000795 -474.202928274311 -0.000000000020 -474.202928274312 0.000000000000 -474.202928274321 -0.000000000009 -474.202928274 11 4.719833539488e+02 -2.273810786009e+03 7.348601690427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451962. IVT= 71112 IEndB= 71112 NGot= 4160749568 MDV= 4124421587 LenX= 4124421587 LenY= 4124404246 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -14.315692 -14.287950 -14.232571 -10.137023 -10.118130 -10.116987 -10.112640 -10.080071 -10.074233 -10.073255 -10.065552 -1.223792 -1.051770 -0.986629 -0.918607 -0.868965 -0.848405 -0.831785 -0.763169 -0.743364 -0.706675 -0.655654 -0.646263 -0.645472 -0.625089 -0.573460 -0.572271 -0.562612 -0.559025 -0.545306 -0.543001 -0.542141 -0.485653 -0.481694 -0.480281 -0.460669 -0.433751 -0.400972 -0.377531 -0.271292 -0.190598 -0.183240 -0.123851 -0.094833 -0.082752 -0.072968 -0.057780 -0.054576 -0.044113 -0.027454 -0.013169 -0.005094 0.000471 0.011603 0.012967 0.032250 0.033347 0.035367 0.053698 0.068116 0.081164 0.092605 0.104364 0.110409 0.117824 0.130864 0.131922 0.153123 0.165311 0.182086 0.187451 0.195712 0.204604 0.209342 0.222087 0.226147 0.246162 0.257657 0.265837 0.273076 0.281937 0.303032 0.317415 0.331998 0.342174 0.384262 0.386963 0.428990 0.444476 0.453792 0.478463 0.497322 0.504209 0.527951 0.540091 0.557080 0.681394 0.694944 0.740614 0.771458 0.777210 0.802377 0.813949 0.843445 0.862064 0.890570 0.905416 0.936525 0.954094 0.973549 0.993196 1.017750 1.059421 1.105332 1.128094 1.155375 1.292831 1.311778 1.314459 22.098187 22.332334 22.361549 22.386267 22.404998 22.470454 22.500222 22.596963 31.163210 31.299570 31.344023 22.046479 22.045103 22.046440 15.953059 15.956546 15.951843 15.956415 15.955167 15.956243 15.954995 15.956002 1.966094 2.135271 1.752713 1.591988 1.667855 1.684120 1.715130 1.712211 1.682949 1.509325 1.488650 1.295542 1.531449 1.542162 1.442739 1.124289 1.176962 1.430913 1.193019 1.085497 1.159079 1.432423 1.218057 1.416923 1.520923 1.984461 1.373558 1.379085 2.056910 1.593494 1.678941 2.966116 1.416892 1.520383 1.954411 1.828406 1.659797 1.271372 1.120095 1.266088 1.266057 1.270841 1.221763 1.321060 1.274654 1.331141 1.680037 1.161737 1.881873 1.581841 1.351746 1.715656 1.407381 1.687308 1.462583 1.301339 1.689946 1.451730 2.282043 1.451959 1.598081 1.411068 2.483027 2.031145 1.954832 1.491426 1.870805 2.072723 1.500008 2.114899 2.632770 2.132686 1.958718 1.546691 2.016512 1.924722 1.973053 1.907475 3.024170 2.085115 1.904111 2.018122 2.215630 2.400786 2.680296 2.871832 2.838299 2.910549 2.929350 2.874562 2.769779 2.792364 2.637902 2.549354 2.677680 2.869469 2.579278 2.560387 2.784126 2.767477 2.700452 2.658310 3.143121 3.080689 3.081135 3.595004 3.354989 4.039905 57.414487 57.395188 57.400868 57.402918 57.401395 57.396994 57.396256 57.381204 80.096800 80.053747 80.059435 4.719833539488D+02 PT1219S 2017-05-29T08:55:01.000+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 N N N C C C C C C C C H H H H H H H H H H -0.051651 -0.042270 0.033805 0.335960 0.072942 -0.310304 -0.655426 -0.262019 -0.605462 -0.168812 -0.179162 0.285811 0.284236 0.277274 0.291110 0.299379 0.271940 0.275742 0.308724 0.267833 0.270351 1.00000 -10.11699 -10.11264 -10.08007 -10.07423 -10.07325 -10.06555 -1.22379 -1.05177 -0.98663 -0.91861 -0.86896 -0.84840 -0.83178 -0.76317 -0.74336 -0.70668 -0.65565 -0.64626 -0.64547 -0.62509 -0.57346 -0.57227 -0.56261 -0.55903 -0.54531 -0.54300 -0.54214 -0.48565 -0.48169 -0.48028 -0.46067 -0.43375 -0.40097 -0.37753 -0.27129 -0.19060 -0.18324 -0.12385 -0.09483 -0.08275 -0.07297 -0.05778 -0.05458 -0.04411 -0.02745 -0.01317 -0.00509 0.00047 0.01160 0.01297 0.03225 0.03335 0.03537 0.05370 0.06812 0.08116 0.09260 0.10436 0.11041 0.11782 0.13086 0.13192 0.15312 0.16531 0.18209 0.18745 0.19571 0.20460 0.20934 0.22209 0.22615 0.24616 0.25766 0.26584 0.27308 0.28194 0.30303 0.31741 0.33200 0.34217 0.38426 0.38696 0.42899 0.44448 0.45379 0.47846 0.49732 0.50421 0.52795 0.54009 0.55708 0.68139 0.69494 0.74061 0.77146 0.77721 0.80238 0.81395 0.84345 0.86206 0.89057 0.90542 0.93653 0.95409 0.97355 0.99320 1.01775 1.05942 1.10533 1.12809 1.15537 1.29283 1.31178 1.31446 22.09819 22.33233 22.36155 22.38627 22.40500 22.47045 22.50022 22.59696 31.16321 31.29957 31.34402 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 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 -14.31569 -14.28795 -14.23257 -10.13702 -10.11813 -10.11699 -10.11264 -10.08007 -10.07423 -10.07325 -10.06555 -1.22379 -1.05177 -0.98663 -0.91861 -0.86896 -0.84840 -0.83178 -0.76317 -0.74336 -0.70668 -0.65565 -0.64626 -0.64547 -0.62509 -0.57346 -0.57227 -0.56261 -0.55903 -0.54531 -0.54300 -0.54214 -0.48565 -0.48169 -0.48028 -0.46067 -0.43375 -0.40097 -0.37753 -0.27129 -0.19060 -0.18324 -0.12385 -0.09483 -0.08275 -0.07297 -0.05778 -0.05458 -0.04411 -0.02745 -0.01317 -0.00509 0.00047 0.01160 0.01297 0.03225 0.03335 0.03537 0.05370 0.06812 0.08116 0.09260 0.10436 0.11041 0.11782 0.13086 0.13192 0.15312 0.16531 0.18209 0.18745 0.19571 0.20460 0.20934 0.22209 0.22615 0.24616 0.25766 0.26584 0.27308 0.28194 0.30303 0.31741 0.33200 0.34217 0.38426 0.38696 0.42899 0.44448 0.45379 0.47846 0.49732 0.50421 0.52795 0.54009 0.55708 0.68139 0.69494 0.74061 0.77146 0.77721 0.80238 0.81395 0.84345 0.86206 0.89057 0.90542 0.93653 0.95409 0.97355 0.99320 1.01775 1.05942 1.10533 1.12809 1.15537 1.29283 1.31178 1.31446 22.09819 22.33233 22.36155 22.38627 22.40500 22.47045 22.50022 22.59696 31.16321 31.29957 31.34402 0.00045 0.59303 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.07039 -0.09698 0.00486 0.02027 -0.00412 0.01178 0.00922 -0.01419 -0.01883 0.03833 -0.02039 0.00090 -0.00150 -0.02107 0.00088 0.00016 -0.00233 0.00372 0.00335 -0.00039 0.01108 -0.00743 -0.00036 -0.00958 0.00089 0.01159 0.00008 0.00075 -0.00095 -0.00158 -0.00012 0.07673 -0.04525 0.01996 -0.00280 -0.00089 -0.01837 -0.00837 0.00865 -0.01025 0.00312 -0.00708 0.00430 -0.00893 -0.01903 0.00800 0.01356 -0.00585 0.02280 0.01749 -0.00668 -0.00809 -0.01159 0.00749 -0.01834 -0.01210 0.02809 0.01515 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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 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 N 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 H 1S|2S|13 H 1S|2S|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 1.15926 0.83089 0.83534 0.73521 0.98338 0.90994 1.14767 0.07501 0.04138 0.38130 1.15943 0.83084 0.86131 0.66023 1.00738 0.86781 1.11697 0.06312 0.10444 0.35791 1.16012 0.82982 0.92232 0.84032 0.88269 1.05763 0.86498 -0.00985 0.18224 0.25088 1.17432 0.81397 0.77125 0.28763 0.82811 0.94934 0.82637 -0.09297 -0.10761 0.19474 1.17432 0.81394 0.77363 0.38097 0.90072 0.87784 0.83609 -0.07193 0.03960 0.22087 1.17433 0.81417 0.75152 0.52467 0.89318 0.94846 0.79121 0.04123 0.13845 0.22596 1.17421 0.81438 0.73787 0.73454 0.92437 0.79135 0.99105 0.15298 0.09247 0.20247 1.17439 0.81411 0.75911 0.54679 0.89207 0.97446 0.74353 0.01759 0.13630 0.19928 1.17422 0.81440 0.74376 0.71159 0.71465 1.00335 0.98743 0.04211 0.20549 0.17795 1.17448 0.81411 0.76614 0.54932 0.94236 0.92891 0.70730 0.05395 0.01786 0.21071 1.17444 0.81415 0.76179 0.54458 0.96034 0.90349 0.73216 0.11345 -0.03848 0.21936 0.50833 0.22103 0.50356 0.22179 0.50515 0.21886 0.50343 0.20741 0.50536 0.20369 0.50407 0.22148 0.50279 0.21567 0.49881 0.19695 0.50927 0.22228 0.50915 0.21790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C H H H H H H H H H H -0.099371 -0.029440 0.018859 0.354842 0.053948 -0.303172 -0.615689 -0.257607 -0.574970 -0.165130 -0.185291 0.270638 0.274650 0.275990 0.289161 0.290947 0.274451 0.281542 0.304238 0.268454 0.272950 1.00000 -1.51298042e+00 1.18816674e+00 2.20557734e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8456 3.0200 0.0056 4.8897 -22.9231 -48.0392 -64.3958 -3.3931 -0.4103 -0.1704 22.1962 -2.9198 -19.2764 -3.3931 -0.4103 -0.1704 -17.1855 13.3483 0.9342 3.1310 -4.5790 -0.6074 -7.7124 -1.9044 -0.1138 -0.7178 -1074.5188 -532.1822 -77.1897 33.3235 7.1084 -18.4822 0.0743 8.6998 6.7765 -270.6407 -265.1549 -120.8430 0.2405 -0.0599 -1.7216 0 -474.2029283 3.261E-9 2.038E-5 16.5023543,-2.1707935,-14.3315608,-2.522686,-0.3050659,-0.1267051 C01 [X(C8H10N3)] -1.2933981 1.0843858 0.0019714 @ -0.000091699 0.000019263 -0.000020406 0.000031612 -0.000001857 0.000007477 -0.000019919 0.000029034 -0.000006017 0.000059595 0.000009101 0.000036246 -0.000026451 -0.000013419 -0.000004411 0.000001153 -0.000030589 -0.000000190 0.000040420 -0.000046616 -0.000034449 -0.000000106 0.000019069 -0.000007530 0.000015735 0.000001664 -0.000016866 0.000002444 0.000019892 -0.000002316 -0.000003087 -0.000016134 -0.000000761 0.000001849 0.000003841 -0.000001424 0.000004018 0.000008157 0.000015720 -0.000011254 0.000000699 0.000005971 0.000006763 0.000004258 0.000006072 0.000003682 -0.000004281 0.000003509 -0.000004225 0.000000729 0.000002864 0.000008270 0.000006732 0.000002530 -0.000004979 -0.000000360 0.000012336 -0.000007249 0.000002281 -0.000001456 -0.000006570 -0.000011462 0.000003101 138.1057 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000060321 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1057 1 1 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15112.inp" -scrdir="/scratch/" chk=000060321-Freq.chk nprocshared=8 mem=31GB #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 000060321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 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 (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| 0.000093 0.000023 0.024980 0.006038 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110895e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.7643119514 130 304 130 39 39 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 21 21 21 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 0 138.1057 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.400711 0.000000 2.286510 1.342113 0.000000 1.386958 2.232318 2.317376 0.000000 2.253952 2.171207 1.389874 1.442299 0.000000 2.562403 3.631233 3.656712 1.413757 2.498105 0.000000 1.471041 2.528622 3.679885 2.592032 3.705839 3.289659 0.000000 3.608698 3.564605 2.535841 2.495657 1.420831 2.929865 5.013434 0.000000 2.536495 1.471453 2.473697 3.653075 3.595331 5.015066 3.034474 4.940893 0.000000 3.742133 4.540236 4.162166 2.387840 2.790511 1.404544 4.659744 2.477851 5.999830 0.000000 4.149901 4.520220 3.737007 2.795959 2.398794 2.493477 5.365788 1.399034 5.974921 1.438148 0.000000 2.945134 4.232715 4.524960 2.207748 3.502602 1.092960 3.166712 4.022627 5.481535 2.181434 3.485121 0.000000 2.089675 3.385588 4.362922 2.726652 4.068087 2.936811 1.100257 5.213188 4.071533 4.335232 5.286608 2.493473 0.000000 2.125165 2.764616 4.027781 3.373963 4.309237 4.175362 1.101359 5.666859 2.818952 5.515890 6.139127 4.068309 1.782842 0.000000 2.131956 2.975333 4.132438 3.190388 4.233022 3.834642 1.103330 5.523630 3.277345 5.174579 5.881415 3.654827 1.795690 1.806047 0.000000 4.445336 4.103553 2.858860 3.488541 2.192860 4.022445 5.898045 1.092633 5.330223 3.481180 2.189461 5.115245 6.199239 6.471623 6.380444 0.000000 2.831168 2.124347 3.226498 4.058808 4.213929 5.328129 2.938855 5.579265 1.101809 6.411925 6.521137 5.656697 4.038808 2.786848 2.809803 6.034270 0.000000 2.911373 2.126794 3.143366 4.087639 4.165624 5.376094 3.140922 5.506738 1.102979 6.420362 6.479577 5.746525 4.083568 2.558997 3.594275 5.926205 1.810040 0.000000 3.385918 2.068410 2.516101 4.279487 3.853163 5.688271 4.089330 5.043282 1.098515 6.501682 6.240236 6.290508 5.111260 3.911478 4.283625 5.207741 1.798133 1.797162 0.000000 4.683755 5.588335 5.256334 3.387300 3.884449 2.157391 5.422069 3.449660 7.034509 1.094506 2.184214 2.499322 4.924647 6.298617 5.902118 4.364801 7.400519 7.420637 7.576322 0.000000 5.242776 5.558860 4.670353 3.888694 3.401112 3.462098 6.451189 2.160440 6.996338 2.184542 1.093610 4.360047 6.329280 7.225439 6.951875 2.527410 7.562398 7.507445 7.184885 2.485519 0.000000 C8H10N3(1+) 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 0 138.1057 AuxInfo=1/0/N:7,9,11,10,8,6,5,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:21NNN2C3C3C3CC3CC3C3HHHHHHHHHH/rB:s1;s2;s1;s3s4;s4;s1;s5;s2;s6;s8s10;s6;s7;s7;s7;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3540400 0.9100940 0.6620390 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= 3741 NPrTT= 19176 LenC2= 3590 LenP2D= 12926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.73D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.921227150223 -472.793785043241 1.127442106982 -473.624619079104 -0.830834035863 -474.188949344653 -0.564330265549 -474.186538636751 0.002410707902 -474.188289602403 -0.001750965652 -474.201903557851 -0.013613955448 -474.202829344176 -0.000925786325 -474.202888973292 -0.000059629116 -474.202892385436 -0.000003412145 -474.202924485358 -0.000032099922 -474.202924342548 0.000000142810 -474.202924603468 -0.000000260921 -474.202924626457 -0.000000022988 -474.202924658865 -0.000000032408 -474.202924660568 -0.000000001703 -474.202924660642 -0.000000000074 -474.202924660670 -0.000000000028 -474.202924660675 -0.000000000006 -474.202924661 19 4.719833472508e+02 -2.273810714144e+03 7.348601302809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 4.23D+02 1.63D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 1.40D+02 2.16D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 5.97D-01 1.11D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.25D-04 1.81D-03. 37 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.70D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 2.45D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 8.49D-16 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.094 0.911 108.517 0.041 0.344 48.842 320.940 6.735 250.343 0.186 0.096 74.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.800S Sun Jun 4 20:26:45 2017 -14.31569 -14.28795 -14.23257 -10.13702 -10.11813 -10.11699 -10.11264 -10.08007 -10.07424 -10.07326 -10.06555 -1.22379 -1.05177 -0.98663 -0.91861 -0.86896 -0.84841 -0.83179 -0.76317 -0.74336 -0.70667 -0.65565 -0.64626 -0.64547 -0.62509 -0.57346 -0.57227 -0.56261 -0.55903 -0.54531 -0.54300 -0.54214 -0.48565 -0.48170 -0.48028 -0.46067 -0.43375 -0.40097 -0.37753 -0.27129 -0.19060 -0.18324 -0.12385 -0.09483 -0.08275 -0.07297 -0.05778 -0.05458 -0.04411 -0.02745 -0.01317 -0.00509 0.00047 0.01160 0.01297 0.03225 0.03335 0.03537 0.05370 0.06812 0.08117 0.09260 0.10437 0.11041 0.11783 0.13086 0.13190 0.15312 0.16531 0.18209 0.18745 0.19571 0.20461 0.20935 0.22207 0.22614 0.24616 0.25766 0.26583 0.27308 0.28193 0.30303 0.31742 0.33200 0.34218 0.38427 0.38696 0.42900 0.44448 0.45379 0.47847 0.49732 0.50422 0.52796 0.54010 0.55709 0.68139 0.69495 0.74061 0.77146 0.77721 0.80238 0.81395 0.84344 0.86206 0.89057 0.90541 0.93653 0.95409 0.97355 0.99320 1.01775 1.05942 1.10533 1.12810 1.15537 1.29283 1.31178 1.31446 22.09819 22.33233 22.36155 22.38627 22.40500 22.47045 22.50022 22.59696 31.16321 31.29957 31.34402 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 N N N C C C C C C C C H H H H H H H H H H -0.099411 -0.029418 0.018864 0.354861 0.053938 -0.303172 -0.615676 -0.257595 -0.574969 -0.165137 -0.185299 0.270641 0.274654 0.275988 0.289157 0.290943 0.274450 0.281539 0.304233 0.268457 0.272953 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.099411 -0.029418 0.018864 0.354861 0.053938 -0.032531 0.224123 0.033348 0.285253 0.103320 0.087654 1.00000 -1.31628175e+00 1.05651105e+00 2.06808972e-03 1.55093871e+02 9.10822524e-01 1.08517310e+02 4.10788324e-02 3.44388288e-01 4.88419404e+01 -13.7524 -9.7114 -0.0007 -0.0007 -0.0002 4.9832 34.6006 117.5619 133.8643 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 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