Gaussian 09 GINC-KIMIK2069 CBGUSER 000236599 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.2027999999999 0 1 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29201.inp" -scrdir="/scratch/" chk=000236599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236599 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 14 15 15 15 13 14 8 9 11 10 14 12 6 7 10 12 8 16 17 9 18 19 20 21 22 23 13 24 25 26 27 15 28 29 30 1.7373 1.7901 1.5 1.5004 1.4937 1.4206 1.3113 1.1543 1.5491 1.5496 1.5201 1.4768 1.5367 1.1105 1.1055 1.5343 1.1092 1.1096 1.1121 1.1123 1.1125 1.1121 1.3655 1.102 1.1 1.1022 1.0761 1.4677 1.1032 1.107 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 8 8 9 10 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 2 2 2 6 6 20 2 2 2 7 7 22 3 3 5 2 2 2 24 24 25 1 1 10 1 1 3 14 14 14 28 28 29 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 14 9 11 11 14 7 10 12 10 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 5 13 13 24 25 26 25 26 26 10 27 27 3 15 15 28 29 30 29 30 30 90.2879 110.5012 110.2414 110.278 112.4701 109.0689 111.2472 109.2076 110.0197 109.8543 107.4212 111.6291 108.7274 110.7992 109.0104 109.5616 106.9819 111.9559 110.182 108.6645 110.0341 109.7518 106.0713 109.5443 113.1535 107.8759 110.1714 109.1426 106.8296 109.7856 107.8011 113.0803 109.0978 110.1487 106.7933 117.1082 115.0849 127.8031 109.0181 115.0874 108.9245 108.3878 106.7772 108.3313 110.0524 121.045 128.9023 112.1044 119.9389 127.9567 111.9811 111.3907 112.1689 106.6107 107.5317 106.833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 4 4 12 12 5 5 20 20 -1 -2 179.3178 estimate D2E/DX2|estimate D2E/DX2 180.2047 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 14 14 13 13 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 14 14 10 10 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 7 7 12 12 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 5 5 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 10 27 3 15 6 20 21 6 20 21 7 22 23 7 22 23 24 25 26 24 25 26 5 13 1 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 13 3 13 3 13 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 1 27 1 27 28 29 30 28 29 30 -0.0898 179.7317 0.1802 -179.7627 61.5712 -61.7803 -179.736 -176.2717 60.3768 -57.5789 -61.0943 -179.8254 62.356 176.7701 58.039 -59.7796 60.7696 -61.2212 176.9335 -176.9417 61.0675 -60.7778 -179.1926 0.1519 -0.2159 179.7213 53.5838 -66.7094 175.9892 175.1203 54.827 -62.4743 -66.4797 173.2271 55.9258 -53.1637 -175.9638 68.2205 -175.4425 61.7574 -54.0583 66.5003 -56.2998 -172.1155 -168.6489 12.1025 -47.6685 133.0829 71.8814 -107.3672 -58.249 66.8442 -176.1542 61.8781 -173.0286 -56.027 178.6386 -56.2681 60.7335 57.2927 175.2213 -67.8605 -179.8232 -61.8946 55.0235 -63.4628 54.4658 171.384 -0.0104 -179.8138 179.2511 -0.5524 61.0172 -179.6953 -59.9967 -118.9157 0.3719 120.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7095 LenP2D= 23525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.20D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00453 0.00482 0.00498 0.00761 0.01193 0.01294 0.01407 0.01513 0.01962 0.02087 0.02151 0.02304 0.03249 0.03947 0.04230 0.04805 0.04976 0.05005 0.05777 0.05807 0.06266 0.06724 0.06842 0.07244 0.07366 0.07412 0.07694 0.07986 0.08043 0.08479 0.08651 0.08830 0.08897 0.09000 0.09342 0.12405 0.13716 0.14827 0.15707 0.15993 0.16000 0.16001 0.16010 0.16077 0.16180 0.16249 0.18783 0.20588 0.21886 0.23702 0.24791 0.25039 0.26776 0.26974 0.27661 0.27991 0.29053 0.29952 0.31070 0.31552 0.31904 0.32317 0.32348 0.32378 0.32395 0.32552 0.32650 0.32670 0.32905 0.32943 0.33093 0.33354 0.33428 0.33453 0.33485 0.33601 0.34842 0.35945 0.36842 0.43881 0.49768 0.61364 1.20703 RFO step: Lambda=-1.45069463D-06. 1 2 3 0.00137826 0.00000219 0.00000000 0.00000196 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.38712 3.50575 2.79950 2.80281 2.78981 2.66237 2.49061 2.25457 2.94931 2.96418 2.88822 2.81415 2.91030 2.09034 2.08961 2.90744 2.08487 2.08972 2.11858 2.09004 2.08981 2.11847 2.61487 2.08787 2.11491 2.08757 2.05385 2.83220 2.08801 2.08159 2.08801 1.52165 1.94503 1.95747 1.95948 1.97701 1.88720 1.96387 1.90468 1.91630 1.90982 1.88160 1.94572 1.88006 1.92716 1.89782 1.91437 1.89758 1.94918 1.90824 1.87028 1.93550 1.90783 1.89079 1.93659 1.94986 1.89153 1.91045 1.90375 1.86988 1.93569 1.89191 1.94765 1.90410 1.91178 1.87105 2.06101 2.00766 2.21450 1.91426 1.97831 1.91344 1.88530 1.88529 1.88477 1.94486 2.08723 2.25110 1.97358 2.10678 2.20283 1.94463 1.89774 1.94853 1.89506 1.87804 1.89869 3.12841 3.13489 -0.00444 3.13517 0.00671 -3.13229 1.03939 -1.09781 3.12922 -3.03011 1.11588 -0.94027 -1.03343 -3.12338 1.10327 3.03717 0.94721 -1.10932 1.00981 -1.09876 3.07712 -3.06749 1.10714 -1.00017 3.13922 0.00370 -0.00715 3.13167 0.93421 -1.14655 3.06687 3.05366 0.97291 -1.09686 -1.14176 3.06067 0.99091 -0.93108 -3.07975 1.15776 -3.07970 1.05482 -0.99085 1.14162 -1.00705 -3.05273 -3.08014 0.05458 -0.97736 2.15736 1.10192 -2.04654 -1.00328 1.15663 -3.08580 1.06688 -3.05640 -1.01564 3.13988 -0.98339 1.05736 0.99127 3.07393 -1.16614 3.12437 -1.07617 0.96696 -1.07530 1.00736 3.05048 0.00166 -3.13772 -3.13324 0.01057 1.05804 -3.13719 -1.04232 -2.08059 0.00737 2.10223 -0.00008 0.00009 0.00008 0.00005 0.00007 0.00015 0.00010 0.00065 -0.00001 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00018 0.00001 0.00004 0.00001 0.00009 0.00000 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00006 0.00006 -0.00001 -0.00004 -0.00006 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00008 0.00000 0.00008 -0.00001 -0.00006 0.00000 0.00004 0.00000 0.00004 0.00000 0.00005 -0.00006 0.00002 -0.00008 0.00006 -0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00006 0.00013 0.00002 -0.00013 -0.00009 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00009 0.00005 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00011 0.00001 -0.00008 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00011 -0.00031 0.00005 0.00007 0.00011 -0.00016 0.00000 -0.00002 0.00006 -0.00012 0.00004 0.00010 -0.00005 0.00003 -0.00004 -0.00008 -0.00004 0.00006 0.00003 0.00000 0.00001 0.00004 -0.00018 -0.00008 0.00000 -0.00009 -0.00014 -0.00005 -0.00006 0.00000 -0.00005 -0.00005 -0.00020 -0.00014 -0.00010 -0.00012 -0.00004 0.00004 0.00005 0.00019 0.00006 -0.00030 0.00001 -0.00023 0.00003 0.00031 -0.00023 0.00012 0.00004 0.00004 -0.00016 0.00013 -0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00002 0.00001 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2.08816 1.52172 1.94481 1.95720 1.95908 1.97679 1.88743 1.96368 1.90446 1.91603 1.90967 1.88218 1.94577 1.88025 1.92703 1.89753 1.91461 1.89751 1.94909 1.90827 1.87049 1.93531 1.90797 1.89070 1.93633 1.94947 1.89148 1.91079 1.90379 1.87021 1.93581 1.89183 1.94726 1.90398 1.91184 1.87146 2.06066 2.00766 2.21482 1.91420 1.97790 1.91342 1.88559 1.88524 1.88505 1.94491 2.08756 2.25070 1.97369 2.10644 2.20305 1.94464 1.89820 1.94869 1.89480 1.87796 1.89836 3.12857 3.13656 0.00070 3.13632 0.00160 -3.13570 1.03986 -1.09732 3.12956 -3.03055 1.11545 -0.94086 -1.03380 -3.12363 1.10279 3.03763 0.94780 -1.10896 1.00993 -1.09868 3.07714 -3.06819 1.10638 -1.00099 3.13735 0.00413 -0.00345 3.13356 0.93410 -1.14645 3.06701 3.05325 0.97270 -1.09702 -1.14170 3.06094 0.99121 -0.93059 -3.07898 1.15851 -3.07895 1.05584 -0.98985 1.14191 -1.00648 -3.05218 -3.08101 0.05109 -0.97825 2.15386 1.10104 -2.05003 -1.00355 1.15593 -3.08588 1.06670 -3.05701 -1.01563 3.13958 -0.98413 1.05725 0.99106 3.07361 -1.16599 3.12400 -1.07664 0.96695 -1.07580 1.00675 3.05034 -0.00279 -3.13770 -3.13514 0.01313 1.05700 -3.13824 -1.04338 -2.07970 0.00824 2.10311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000651 0.000065 0.007509 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.902432e-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 R28 R29 R30 R31 1 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 14 15 15 15 13 14 8 9 11 10 14 12 6 7 10 12 8 16 17 9 18 19 20 21 22 23 13 24 25 26 27 15 28 29 30 1.7924 1.8552 1.4814 1.4832 1.4763 1.4089 1.318 1.1931 1.5607 1.5686 1.5284 1.4892 1.5401 1.1062 1.1058 1.5386 1.1033 1.1058 1.1211 1.106 1.1059 1.121 1.3837 1.1049 1.1192 1.1047 1.0869 1.4987 1.1049 1.1015 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 8 8 9 10 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 2 2 2 6 6 20 2 2 2 7 7 22 3 3 5 2 2 2 24 24 25 1 1 10 1 1 3 14 14 14 28 28 29 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 14 9 11 11 14 7 10 12 10 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 5 13 13 24 25 26 25 26 26 10 27 27 3 15 15 28 29 30 29 30 30 87.184 111.4421 112.1545 112.2697 113.2743 108.1284 112.5217 109.1299 109.7959 109.4247 107.8075 111.4813 107.7194 110.4183 108.7372 109.6855 108.7235 111.6795 109.3341 107.1593 110.8961 109.3104 108.3343 110.9585 111.719 108.3766 109.4605 109.077 107.136 110.9067 108.3983 111.5919 109.0969 109.5368 107.2032 118.087 115.0304 126.8816 109.679 113.3491 109.632 108.0195 108.0189 107.9895 111.432 119.5895 128.9784 113.0776 120.7096 126.2126 111.4192 108.7322 111.6427 108.5787 107.6037 108.7868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 A57 4 12 5 20 -1 179.2445 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 14 14 13 13 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 14 14 10 10 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 7 7 12 12 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 5 5 1 1 1 3 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 13 13 14 14 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 10 27 3 15 6 20 21 6 20 21 7 22 23 7 22 23 24 25 26 24 25 26 5 13 1 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 13 3 13 3 13 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 1 27 1 27 28 29 30 28 29 -0.2543 179.632 0.3843 -179.4668 59.5526 -62.8997 179.2913 -173.6123 63.9355 -53.8735 -59.2109 -178.9566 63.2129 174.0168 54.2711 -63.5594 57.8576 -62.9542 176.3061 -175.754 63.4342 -57.3055 179.8641 0.2118 -0.4097 179.4317 53.5261 -65.6922 175.7188 174.9617 55.7434 -62.8456 -65.4179 175.3637 56.7747 -53.347 -176.4568 66.3348 -176.4536 60.4367 -56.7718 65.4099 -57.6999 -174.9083 -176.4791 3.127 -55.9986 123.6075 63.1356 -117.2583 -57.484 66.2698 -176.8036 61.1275 -175.1187 -58.1921 179.9019 -56.3443 60.5823 56.7957 176.1229 -66.8147 179.013 -61.6597 55.4026 -61.6099 57.7174 174.7797 0.095 -179.7778 -179.5215 0.6056 60.6214 -179.7475 -59.7206 -119.2088 0.4222 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2027999999999 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.691965 0.000000 2.586649 5.202101 0.000000 5.519189 4.420613 3.837646 0.000000 4.049079 2.956151 2.509305 2.631043 0.000000 4.664827 2.480654 3.835319 3.460550 1.549080 0.000000 4.918403 2.482733 2.918535 3.475667 1.549621 2.523782 0.000000 6.179561 1.500016 5.043366 3.767996 2.552618 1.536674 2.928350 0.000000 6.367567 1.500449 4.404434 3.793035 2.556032 2.929841 1.534296 2.465340 0.000000 2.551437 4.319302 1.420575 3.415913 1.520078 2.533170 2.514909 3.897450 3.886609 0.000000 8.178216 1.493653 6.622000 5.330455 4.358699 3.810059 3.811199 2.455884 2.456788 5.780742 0.000000 4.746378 3.625315 3.047283 1.154294 1.476799 2.466950 2.477242 3.026949 3.044315 2.415732 4.758848 0.000000 1.737334 5.127363 2.351060 4.361983 2.592270 2.952913 3.710535 4.481796 5.000935 1.365517 6.590836 3.448582 0.000000 1.790115 6.377410 1.311332 4.901176 3.662436 4.796197 4.155227 6.143291 5.669043 2.271912 7.831195 4.195904 2.500819 0.000000 2.825084 7.631743 2.498249 5.953259 4.997318 6.224445 5.271118 7.516639 6.767574 3.701585 9.052102 5.391370 3.932250 1.467689 0.000000 4.500089 2.731761 4.012532 4.485847 2.176581 1.110505 2.801834 2.169407 3.337828 2.725983 4.088545 3.418055 2.868689 4.817648 6.237767 0.000000 4.576612 3.439374 4.198545 3.496201 2.199570 1.105537 3.496467 2.172832 3.934696 2.816836 4.618574 2.700139 2.859800 4.995256 6.450207 1.781175 0.000000 5.006642 3.448053 2.623207 3.512882 2.194942 3.494895 1.109233 3.932831 2.179570 2.780687 4.627278 2.707819 4.104146 3.869514 4.753275 3.821929 4.355973 0.000000 4.755423 2.758478 3.086525 4.494905 2.175544 2.813977 1.109572 3.361106 2.176203 2.695088 4.114468 3.423056 3.660820 4.129750 5.220336 2.635911 3.830378 1.772847 0.000000 6.615938 2.190612 5.336165 3.173106 2.861297 2.185600 3.373812 1.112139 2.779770 4.273360 2.759598 2.753215 4.943444 6.480917 7.817803 3.094377 2.492551 4.197680 4.070895 0.000000 6.760502 2.124057 5.944336 4.723114 3.508593 2.172473 3.925409 1.112322 3.416709 4.696340 2.656130 4.033297 5.034887 6.953689 8.367937 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2.168739 3.395692 1.105878 4.695356 2.648296 4.049529 5.774580 6.303478 7.294860 4.111185 4.969682 2.528560 2.480158 3.763499 4.208244 0.000000 6.892183 2.163402 4.723243 3.203608 2.871028 3.376911 2.185741 2.762729 1.121044 4.272271 2.777187 2.755554 5.458427 6.034203 7.076347 4.033119 4.198917 2.502787 3.097705 2.601558 3.762415 1.792495 0.000000 8.647017 2.121016 7.369007 6.062095 4.971409 4.081057 4.602875 2.690676 3.409449 6.342370 1.104852 5.448644 6.923920 8.511491 9.829626 4.204947 4.755567 5.527889 4.732706 3.125582 2.398770 3.646397 3.794183 0.000000 8.740966 2.177533 7.012732 5.070224 4.687005 4.243036 4.244812 2.792721 2.799688 6.197011 1.119163 4.724312 7.066218 8.273491 9.477996 4.739525 4.918831 4.935571 4.753336 2.650652 3.064593 3.079381 2.653626 1.799508 0.000000 8.740642 2.120303 7.081178 6.069155 4.972906 4.602728 4.081319 3.406431 2.688777 6.332614 1.104696 5.450985 7.160272 8.277458 9.434246 4.720241 5.516556 4.774111 4.221288 3.792572 3.642782 2.401135 3.115815 1.787776 1.799039 0.000000 2.513513 5.087653 3.405092 4.967245 3.008480 2.787506 4.157839 4.297805 5.260381 2.233374 6.480919 3.994879 1.086853 3.582905 5.030642 2.487940 2.536528 4.758270 3.969156 4.867259 4.621481 6.092472 5.788881 6.650908 7.014328 7.138698 0.000000 3.180078 8.511997 3.231640 6.216430 5.668834 6.876149 6.211851 8.200323 7.672268 4.333571 9.925001 5.821066 4.433109 2.162542 1.104929 7.003087 6.912080 5.699435 6.327374 8.358320 9.038994 8.200588 7.813969 10.586308 10.200310 10.292604 5.416009 0.000000 3.847004 7.663890 2.631214 5.670447 5.080388 6.496393 5.212789 7.628743 6.609867 4.015087 9.001575 5.240447 4.599564 2.126015 1.101528 6.656754 6.793199 4.474132 5.378316 7.787248 8.578067 6.972526 6.731755 9.783618 9.260313 9.225770 5.681760 1.791589 0.000000 3.176523 8.228552 3.240544 6.850378 5.681750 6.867286 5.862418 8.168506 7.372984 4.345409 9.642554 6.208217 4.441559 2.165317 1.104927 6.760291 7.129080 5.339267 5.706434 8.527630 8.988614 7.712965 7.725277 10.301278 10.075086 9.854108 5.426222 1.783308 1.793923 0.000000 1.1775190 0.2807293 0.2683730 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7085 LenP2D= 23433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.28D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.259933519993 -989.250420684318 0.009512835675 -989.459246072504 -0.208825388186 -989.504497115527 -0.045251043023 -989.550885342708 -0.046388227181 -989.551712038361 -0.000826695654 -989.551798290066 -0.000086251704 -989.551846234877 -0.000047944811 -989.551849297596 -0.000003062720 -989.552022581541 -0.000173283945 -989.552022062596 0.000000518945 -989.552022932280 -0.000000869684 -989.552023123644 -0.000000191364 -989.552023165432 -0.000000041788 -989.552023167687 -0.000000002255 -989.552023167883 -0.000000000196 -989.552023167930 -0.000000000047 -989.552023167919 0.000000000012 -989.552023168 18 9.860184871689e+02 -4.495524452887e+03 1.432530826916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38480333e-01 -8.34554603e-01 -1.00595605e+00 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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035369877 0.005541740 -0.026299584 -0.008053687 0.010918481 0.011550093 -0.016297344 0.001675580 0.004151585 -0.008026578 0.063194666 0.061583614 0.004018661 0.000442166 -0.005460194 -0.003078651 0.001864806 -0.007996820 0.001237603 -0.011318423 0.007944662 -0.000992991 -0.008975338 -0.007898742 -0.001403378 -0.008298992 -0.008973806 -0.004882917 -0.009695413 0.023287261 0.006257318 -0.010469280 -0.011408023 0.006104669 -0.058746029 -0.055835755 -0.008739331 0.002997032 -0.003882267 -0.009166666 0.002093110 -0.001142677 0.013890558 -0.009762732 0.016930587 -0.000794197 -0.000142286 0.003685887 0.000159333 0.001474551 0.001336140 -0.000636287 0.002964531 -0.002710027 -0.001635238 0.003512533 -0.000737919 -0.000945936 0.000958761 0.004552388 0.001809039 -0.001122595 0.003010170 0.001180769 0.003404738 -0.001461477 -0.001652625 0.004476252 0.001065408 -0.000863509 0.001638877 -0.001761167 -0.000485699 0.007294097 0.007269424 -0.000118169 -0.001637163 0.001720728 -0.002266691 0.003021226 -0.005778891 0.001509371 0.001257626 -0.001225167 -0.002931533 0.002019862 -0.003381924 0.001434227 -0.000582388 -0.002133509 0.063194666 0.014785993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.559071420625 -989.561829162668 -0.002757742043 -989.561815633720 0.000013528948 -989.561852360503 -0.000036726783 -989.561862570424 -0.000010209921 -989.561977808850 -0.000115238426 -989.561976462034 0.000001346815 -989.561978266057 -0.000001804023 -989.561978248019 0.000000018038 -989.561978320913 -0.000000072894 -989.561978325502 -0.000000004589 -989.561978325582 -0.000000000080 -989.561978325575 0.000000000006 -989.561978325593 -0.000000000017 -989.561978326 14 9.855124239974e+02 -4.475349239830e+03 1.422741882632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -88.128771 -14.016873 -14.007447 -13.992766 -9.981621 -9.966670 -9.958721 -9.944860 -9.940978 -9.925497 -9.922593 -9.916222 -9.915050 -9.912814 -9.907834 -7.730186 -5.751690 -5.747493 -5.742156 -0.902315 -0.849131 -0.830208 -0.769708 -0.740985 -0.711394 -0.693467 -0.658970 -0.626217 -0.587469 -0.577219 -0.539709 -0.527125 -0.496786 -0.467508 -0.444802 -0.423520 -0.420302 -0.414701 -0.405823 -0.398759 -0.392446 -0.379140 -0.364748 -0.356056 -0.350514 -0.348820 -0.341822 -0.327006 -0.325142 -0.317077 -0.304588 -0.301224 -0.292024 -0.282674 -0.276141 -0.261848 -0.237010 -0.225088 -0.167600 -0.071279 -0.026212 -0.015997 -0.005574 0.010130 0.037632 0.069092 0.079027 0.088567 0.099650 0.102102 0.111943 0.117279 0.126653 0.129837 0.137085 0.144468 0.147610 0.151573 0.156350 0.166887 0.170004 0.172545 0.174889 0.179779 0.187507 0.197408 0.208967 0.217330 0.218331 0.225680 0.233890 0.241924 0.249704 0.252751 0.263438 0.277091 0.286878 0.299632 0.311103 0.319320 0.333331 0.335633 0.344257 0.345207 0.353241 0.355489 0.370275 0.374099 0.378925 0.387877 0.407764 0.414816 0.430307 0.437608 0.449722 0.463811 0.472694 0.503797 0.511803 0.515089 0.524118 0.543907 0.548298 0.563682 0.573270 0.578678 0.587557 0.593077 0.617163 0.640402 0.678964 0.698698 0.710294 0.717270 0.741159 0.764514 0.817346 0.838373 0.851231 0.864544 0.866265 0.887024 0.889751 0.915096 0.953526 0.969244 0.993797 1.011507 1.020041 1.040443 1.046652 1.060993 1.068972 1.073761 1.117233 1.137897 1.159369 1.161138 1.216335 1.220411 1.231593 1.242605 1.276527 1.289737 1.362779 1.419161 1.465010 1.503488 1.556582 5.077792 5.103644 5.199439 7.401410 22.391119 22.437091 22.531881 22.578569 22.583129 22.597339 22.613426 22.644658 22.653178 22.688280 22.705819 31.500029 31.532935 31.543199 191.655141 121.095931 22.045080 22.047686 22.049420 15.955637 15.957730 15.954655 15.953580 15.947942 15.957714 15.957897 15.955609 15.956325 15.957459 15.956418 18.392187 17.454979 17.460032 17.469897 1.834690 1.691739 2.171904 1.590130 2.154709 1.561166 1.440982 1.525071 1.750785 1.492085 1.448922 1.684333 1.336191 1.605126 1.190191 1.308636 1.257502 1.211072 1.078609 1.068245 1.140685 1.247494 1.371263 1.289698 1.167986 1.266446 1.438801 1.663922 1.285539 1.262765 1.180562 1.482834 1.392814 1.841054 1.546172 1.478883 1.702176 1.970413 1.443695 1.654742 1.759136 1.978436 1.863861 1.832118 1.865870 2.220694 1.207291 1.182229 1.305246 1.338028 1.464595 1.281337 1.295052 1.261292 1.268524 1.307170 1.023210 1.253659 1.347723 1.251239 1.081289 1.346599 1.183536 1.290353 1.462405 1.461719 1.527135 1.517497 1.262443 1.258381 1.170564 1.338098 1.369603 1.225699 1.623062 1.461267 1.616840 1.684858 1.562647 1.732809 1.599814 1.742145 1.741968 1.922830 1.798634 1.768828 1.982069 1.747853 2.039009 1.873272 2.434243 2.152754 2.184753 2.024262 2.186857 2.726168 2.113794 1.617181 2.431659 2.222299 2.137440 1.886383 2.781206 1.868981 2.215620 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22729 0.97848 1.00707 1.09130 0.85628 1.79491 1.80404 1.79593 0.21085 0.20998 0.21063 0.66095 0.77019 0.67386 0.42795 0.78999 0.49636 1.15940 0.83089 0.83343 0.73678 0.91190 1.02718 1.07068 0.06389 0.18274 0.23458 1.15976 0.83027 0.88670 0.74574 0.93986 0.89383 1.09506 -0.07776 0.26398 0.27990 1.16043 0.82961 0.95286 0.74680 0.82425 0.93604 0.95048 0.22149 0.19525 0.19035 1.17433 0.81380 0.72737 0.57986 0.87999 0.86567 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0.51311 0.26288 0.50756 0.21298 0.50478 0.24962 0.50392 0.23419 0.50524 0.25333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.252864 -0.051476 -0.017340 -0.007562 0.249730 -0.456575 -0.457121 -0.425455 -0.414189 0.395487 -0.615673 -0.242639 -0.764179 -0.144646 -0.731742 0.220946 0.213339 0.245336 0.222003 0.211207 0.217634 0.219441 0.210756 0.223173 0.194288 0.224003 0.279464 0.245596 0.261898 0.241431 0.00000 1.55500077e-01 -8.95602341e-01 -1.05255265e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3952 -2.2764 -2.6753 3.5349 -80.8819 -102.5037 -101.3190 -2.1166 3.1818 -10.6910 14.0196 -7.6022 -6.4175 -2.1166 3.1818 -10.6910 -27.1433 5.7178 13.3671 -15.1696 -8.1373 33.6365 -16.3598 -1.0164 0.8461 7.2575 -4044.8551 -612.3142 -818.1737 -32.7824 200.1336 33.9041 -33.4863 107.5791 -44.8670 -824.5989 -885.6376 -266.3011 -28.8392 34.1897 11.8605 0 -989.5619783 4.935E-9 1.254E-4 10.4232555,-5.6520243,-4.7712312,-1.5736142,2.3655905,-7.9485277 C01 [X(C11H15N3S1)] 0.1555001 -0.8956023 -1.0525526 @ -0.000013551 0.000255751 0.000013107 0.000043331 -0.000053551 -0.000052032 -0.000024474 0.000069550 0.000216672 -0.000042607 0.000408987 0.000510228 0.000095017 -0.000005701 0.000082603 -0.000005141 0.000008610 0.000029536 0.000047863 -0.000055333 -0.000055360 0.000013478 0.000159184 -0.000073473 0.000009552 -0.000055684 0.000102297 -0.000228962 0.000159879 -0.000025355 -0.000107173 -0.000009921 0.000024356 -0.000037321 -0.000412176 -0.000498100 0.000233555 -0.000299714 -0.000211677 0.000020285 -0.000203610 0.000010529 -0.000072148 0.000012746 -0.000083835 -0.000026023 0.000017825 0.000002994 0.000027622 0.000019047 0.000008793 -0.000003843 -0.000009696 0.000006693 0.000000593 0.000010730 0.000020072 -0.000019502 -0.000038032 0.000042960 0.000022636 -0.000019583 0.000023416 0.000023998 0.000003952 -0.000050480 -0.000007514 0.000029270 -0.000027384 0.000006493 -0.000004444 -0.000023689 0.000031899 0.000030028 0.000035947 0.000004529 -0.000022490 -0.000024054 -0.000081039 0.000068062 -0.000035381 0.000017700 0.000015869 0.000011908 0.000040887 -0.000030654 0.000021339 0.000029859 -0.000048902 -0.000002630 206.2027999999999 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000236599 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.2027999999999 0 1 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29806.inp" -scrdir="/scratch/" chk=000236599-Freq.chk nprocshared=4 mem=3GB #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 000236599 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000586 0.000165 0.109165 0.031286 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.192581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.5329769393 188 432 188 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2027999999999 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.779284 0.000000 2.663740 5.283030 0.000000 5.708925 4.424640 3.787857 0.000000 4.134625 2.973297 2.519607 2.682178 0.000000 4.754206 2.489696 3.870622 3.510233 1.560705 0.000000 4.989111 2.489096 3.014257 3.531887 1.568575 2.533705 0.000000 6.270176 1.481432 5.075203 3.794121 2.562804 1.540063 2.926162 0.000000 6.444263 1.483183 4.480594 3.820677 2.571113 2.930869 1.538553 2.449677 0.000000 2.634363 4.356096 1.408864 3.473850 1.528380 2.568869 2.533815 3.927142 3.906787 0.000000 8.252581 1.476302 6.695385 5.360512 4.380529 3.814359 3.815064 2.454302 2.457415 5.811639 0.000000 4.887475 3.613516 2.994942 1.193066 1.489184 2.485316 2.496353 3.030162 3.045298 2.438388 4.770860 0.000000 1.792389 5.126029 2.355686 4.523004 2.605606 2.976347 3.682947 4.505923 4.985648 1.383729 6.582151 3.548642 0.000000 1.855165 6.456492 1.317973 4.900261 3.683394 4.842744 4.227950 6.185947 5.734758 2.278016 7.900056 4.187343 2.515467 0.000000 2.920221 7.735584 2.513407 5.892403 5.026967 6.291832 5.365160 7.572813 6.849821 3.726283 9.143504 5.353115 3.986512 1.498738 0.000000 4.561954 2.737463 4.077036 4.528991 2.170315 1.106161 2.780216 2.165606 3.313127 2.755537 4.071168 3.425655 2.841188 4.886732 6.348604 0.000000 4.685335 3.441524 4.197109 3.540023 2.205153 1.105776 3.507727 2.177578 3.933560 2.853455 4.621519 2.717063 2.936347 5.020029 6.487535 1.797668 0.000000 5.062352 3.449045 2.699431 3.565193 2.196249 3.495685 1.103264 3.926281 2.189794 2.772030 4.636162 2.719216 4.066257 3.919532 4.817766 3.791315 4.358117 0.000000 4.794458 2.748775 3.248172 4.541939 2.169516 2.779348 1.105832 3.317340 2.171464 2.709072 4.085369 3.428912 3.570509 4.253781 5.402841 2.567026 3.799990 1.790977 0.000000 6.713855 2.163498 5.318366 3.164428 2.857732 2.186119 3.366913 1.121105 2.761677 4.286431 2.778522 2.731725 4.990346 6.484652 7.814234 3.093410 2.491497 4.185159 4.031730 0.000000 6.845636 2.109733 5.979581 4.737709 3.514136 2.169897 3.919465 1.106002 3.396048 4.727832 2.641202 4.030248 5.056474 7.001538 8.436951 2.475714 2.505742 4.965275 4.121080 1.791869 0.000000 7.113722 2.111438 5.095093 4.775225 3.522175 3.921021 2.168740 3.395692 1.105878 4.695357 2.648295 4.049529 5.774580 6.303478 7.294860 4.111186 4.969682 2.528560 2.480158 3.763499 4.208244 0.000000 6.892183 2.163402 4.723242 3.203607 2.871028 3.376911 2.185740 2.762729 1.121044 4.272271 2.777187 2.755553 5.458426 6.034202 7.076347 4.033119 4.198916 2.502787 3.097705 2.601558 3.762414 1.792495 0.000000 8.647017 2.121016 7.369006 6.062095 4.971410 4.081057 4.602875 2.690677 3.409448 6.342370 1.104852 5.448644 6.923920 8.511491 9.829627 4.204947 4.755567 5.527888 4.732706 3.125583 2.398770 3.646396 3.794183 0.000000 8.740966 2.177533 7.012732 5.070224 4.687005 4.243037 4.244811 2.792721 2.799687 6.197011 1.119163 4.724312 7.066218 8.273491 9.477997 4.739525 4.918831 4.935571 4.753336 2.650652 3.064592 3.079381 2.653626 1.799508 0.000000 8.740642 2.120303 7.081177 6.069155 4.972906 4.602728 4.081319 3.406431 2.688777 6.332614 1.104695 5.450984 7.160271 8.277458 9.434246 4.720241 5.516555 4.774110 4.221288 3.792572 3.642781 2.401134 3.115815 1.787776 1.799039 0.000000 2.513513 5.087654 3.405092 4.967244 3.008479 2.787506 4.157839 4.297806 5.260381 2.233374 6.480919 3.994879 1.086853 3.582904 5.030642 2.487940 2.536528 4.758270 3.969156 4.867259 4.621481 6.092472 5.788880 6.650908 7.014328 7.138698 0.000000 3.180078 8.511997 3.231640 6.216430 5.668833 6.876149 6.211851 8.200323 7.672268 4.333571 9.925000 5.821066 4.433109 2.162542 1.104929 7.003088 6.912080 5.699436 6.327373 8.358320 9.038994 8.200588 7.813969 10.586308 10.200310 10.292603 5.416009 0.000000 3.847004 7.663890 2.631214 5.670446 5.080388 6.496393 5.212790 7.628742 6.609868 4.015087 9.001575 5.240446 4.599564 2.126015 1.101528 6.656755 6.793198 4.474132 5.378316 7.787248 8.578067 6.972527 6.731754 9.783618 9.260313 9.225770 5.681760 1.791589 0.000000 3.176523 8.228552 3.240544 6.850378 5.681750 6.867285 5.862418 8.168506 7.372984 4.345409 9.642553 6.208217 4.441559 2.165317 1.104927 6.760292 7.129080 5.339267 5.706434 8.527630 8.988614 7.712965 7.725276 10.301278 10.075086 9.854108 5.426222 1.783308 1.793924 0.000000 C11H15N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2027999999999 AuxInfo=1/0/N:15,11,6,7,8,9,13,12,14,10,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.2,9.3,10.3,12.1,13.2/rA:30SNN2N1CCCCCC3CC2C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s2s7;s3s5;s2;s4s5;s1s10;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1775192 0.2807293 0.2683730 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= 7750 NPrTT= 38585 LenC2= 7085 LenP2D= 23433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.28D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.275266537000 -989.226902985939 0.048363551061 -989.450325751747 -0.223422765808 -989.512470877696 -0.062145125949 -989.559872724082 -0.047401846386 -989.561321006947 -0.001448282865 -989.561632094739 -0.000311087792 -989.561791366805 -0.000159272066 -989.561799364825 -0.000007998020 -989.561802090385 -0.000002725561 -989.561976266097 -0.000174175712 -989.561976762732 -0.000000496635 -989.561976615020 0.000000147712 -989.561976806128 -0.000000191108 -989.561976816808 -0.000000010680 -989.561976817746 -0.000000000939 -989.561976818200 -0.000000000453 -989.561976818230 -0.000000000030 -989.561976818261 -0.000000000031 -989.561976818 19 9.855123867220e+02 -4.475349385399e+03 1.422742044919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208720. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.50D+02 9.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.06D+02 3.02D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.71D-01 8.30D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 3.18D-04 2.32D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 4.95D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 4.78D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.10D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.168 1.629 141.849 -5.864 1.414 111.891 285.251 22.949 300.489 -15.659 -5.682 201.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.400S 2017-12-16T00:25:55.000+01:00 -88.12877 -14.01687 -14.00744 -13.99277 -9.98162 -9.96667 -9.95872 -9.94486 -9.94097 -9.92551 -9.92259 -9.91622 -9.91506 -9.91281 -9.90784 -7.73019 -5.75169 -5.74749 -5.74216 -0.90231 -0.84913 -0.83020 -0.76971 -0.74098 -0.71139 -0.69347 -0.65897 -0.62622 -0.58747 -0.57722 -0.53971 -0.52713 -0.49679 -0.46751 -0.44480 -0.42352 -0.42030 -0.41470 -0.40582 -0.39876 -0.39244 -0.37914 -0.36475 -0.35606 -0.35051 -0.34882 -0.34182 -0.32701 -0.32514 -0.31708 -0.30459 -0.30122 -0.29202 -0.28267 -0.27614 -0.26184 -0.23701 -0.22509 -0.16760 -0.07128 -0.02621 -0.01599 -0.00556 0.01014 0.03763 0.06909 0.07903 0.08857 0.09965 0.10210 0.11194 0.11728 0.12665 0.12984 0.13709 0.14447 0.14761 0.15157 0.15635 0.16688 0.17000 0.17255 0.17489 0.17977 0.18751 0.19741 0.20897 0.21733 0.21833 0.22569 0.23389 0.24193 0.24973 0.25275 0.26345 0.27707 0.28687 0.29962 0.31111 0.31933 0.33332 0.33562 0.34424 0.34520 0.35328 0.35549 0.37027 0.37409 0.37891 0.38787 0.40776 0.41482 0.43033 0.43761 0.44974 0.46379 0.47270 0.50379 0.51180 0.51508 0.52414 0.54391 0.54831 0.56371 0.57328 0.57867 0.58756 0.59310 0.61715 0.64040 0.67897 0.69870 0.71031 0.71730 0.74113 0.76448 0.81734 0.83837 0.85123 0.86454 0.86627 0.88702 0.88976 0.91510 0.95353 0.96925 0.99380 1.01151 1.02005 1.04044 1.04666 1.06100 1.06897 1.07377 1.11723 1.13790 1.15937 1.16114 1.21635 1.22041 1.23157 1.24261 1.27652 1.28973 1.36281 1.41917 1.46505 1.50349 1.55661 5.07779 5.10364 5.19943 7.40141 22.39112 22.43710 22.53188 22.57858 22.58313 22.59734 22.61343 22.64466 22.65318 22.68828 22.70582 31.50003 31.53294 31.54320 191.65514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.252958 -0.051480 -0.017334 -0.007620 0.249881 -0.456394 -0.457698 -0.425710 -0.413807 0.395313 -0.615671 -0.242493 -0.764137 -0.144702 -0.731733 0.220941 0.213329 0.245397 0.222120 0.211283 0.217662 0.219402 0.210676 0.223165 0.194284 0.224006 0.279450 0.245596 0.261894 0.241422 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 S N N N C C C C C C C C C C C 0.252958 -0.051480 -0.017334 -0.007620 0.249881 -0.022124 0.009819 0.003234 0.016272 0.395313 0.025785 -0.242493 -0.484687 -0.144702 0.017180 0.00000 2.06651354e-01 9.03344551e-01 -1.03728991e+00 1.87168248e+02 1.62889207e+00 1.41848658e+02 -5.86377825e+00 1.41447710e+00 1.11891200e+02 -10.4169 -6.1666 -5.4314 0.0016 0.0018 0.0019 36.1400 57.2676 66.9548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9705 57.2462 66.9492 89.5834 100.9288 137.2636 166.3839 221.8067 223.6826 236.9296 252.6827 267.1539 285.5853 337.0631 347.5118 376.4896 398.0905 435.4696 473.2204 503.6495 539.8421 556.2111 564.1028 577.5595 646.8542 696.7698 745.9174 763.0745 778.0594 817.0748 845.1731 920.6327 924.8731 936.3501 986.5147 1020.8524 1023.2453 1036.7305 1056.6981 1064.6128 1092.8861 1116.2883 1130.7328 1134.6849 1149.2550 1179.9587 1180.8700 1197.5140 1272.4997 1275.7233 1284.8427 1294.2204 1313.9428 1340.1494 1352.0311 1377.7493 1394.7922 1433.3573 1448.5634 1455.8591 1457.7629 1461.6021 1463.6284 1463.8136 1481.8680 1483.0685 1508.5106 1544.8518 2182.8452 2846.5718 2851.8974 2870.6431 2992.3258 2997.4639 3010.7180 3020.3824 3026.4790 3033.2090 3066.6987 3073.4360 3077.9145 3087.1817 3116.1958 3249.3597 4.7822 3.0914 1.1849 5.2035 4.5785 3.8008 4.2057 1.1997 3.1205 3.7129 3.0851 2.9579 3.3844 2.6590 2.4426 2.7899 2.8645 8.9209 3.0773 4.6258 3.6476 4.8264 6.1184 4.7552 3.3015 5.4216 3.0767 6.6101 1.3463 1.5457 5.6609 2.3948 2.4876 2.4706 2.1135 1.9470 2.2147 1.4129 2.0748 1.7125 1.5021 2.6784 2.7752 2.0730 2.5554 1.8497 1.1236 2.1096 2.1321 1.9565 2.0467 1.5297 1.3442 1.4325 1.3379 1.3973 1.2317 1.1805 1.0832 1.1043 1.0499 1.0866 1.0515 1.0738 1.1024 1.0549 8.2952 6.5524 12.6476 1.0717 1.0673 1.0583 1.0369 1.0600 1.0635 1.0740 1.0861 1.0867 1.1038 1.0980 1.1010 1.1023 1.0990 1.0957 0.0036 0.0060 0.0031 0.0246 0.0275 0.0422 0.0686 0.0348 0.0920 0.1228 0.1161 0.1244 0.1626 0.1780 0.1738 0.2330 0.2675 0.9967 0.4060 0.6913 0.6263 0.8797 1.1471 0.9346 0.8139 1.5508 1.0086 2.2677 0.4802 0.6080 2.3825 1.1959 1.2537 1.2762 1.2119 1.1955 1.3662 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