Gaussian 09 GINC-KIMIK2029 CBGUSER 000227660 EM64L-G09RevD.01 7-Jan-2018 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 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31205.inp" -scrdir="/scratch/" chk=000227660.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227660 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 11 13 5 13 23 11 13 27 6 7 11 8 12 14 9 15 16 10 17 18 10 19 20 21 22 24 25 26 1.203 1.2076 1.493 1.4035 1.0086 1.4198 1.4432 1.0153 1.5542 1.5396 1.5653 1.5398 1.5281 1.1231 1.5323 1.1085 1.1107 1.5331 1.1076 1.1059 1.5332 1.1073 1.1077 1.1079 1.1068 1.0961 1.0972 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 11 11 13 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 4 6 6 6 24 24 25 2 2 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 23 23 13 27 27 6 7 11 7 11 11 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 5 5 24 25 26 25 26 26 3 4 4 113.0748 121.6273 123.8971 112.259 125.0446 122.6818 113.4062 110.7179 101.7768 111.4776 109.8638 109.1228 110.4112 112.3214 106.2888 110.9645 108.3429 108.3029 111.9025 110.1678 108.8109 109.8148 110.0555 105.9092 111.3578 109.3812 110.4284 109.7792 110.2372 105.4878 111.572 109.9838 109.4393 110.0675 109.9295 105.679 111.4279 109.8824 109.8545 109.8454 109.9017 105.7741 124.366 129.1264 106.5075 112.5531 111.947 111.0271 107.3707 106.9918 106.6222 128.0667 125.7161 106.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 13 23 23 23 5 5 23 23 13 13 27 27 11 11 27 27 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 7 7 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 13 13 13 13 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 11 6 7 11 2 4 2 4 1 5 1 5 2 3 2 3 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 10 17 18 10 17 18 10 17 18 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -113.6569 120.1667 4.2776 53.3279 -72.8484 171.2625 177.1164 -4.2111 10.4738 -170.8537 -179.5596 0.356 -0.9241 178.9914 -179.0003 2.2869 2.327 -176.3858 -71.0539 53.3805 171.6516 54.7187 179.1531 -62.5758 175.8137 -59.7519 58.5193 73.262 -49.2098 -164.9067 -53.9827 -176.4545 67.8486 -175.509 62.0192 -53.6777 177.2631 -2.6471 -62.2872 117.8027 60.213 -119.6971 -56.0278 -177.5442 66.7915 178.7638 57.2474 -58.417 59.9909 -61.5255 -177.1899 -61.9538 59.1026 178.1353 62.1741 -176.7695 -57.7368 -179.0289 -57.9726 61.0602 53.9392 -68.4986 175.8251 176.6121 54.1743 -61.502 -67.1747 170.3875 54.7112 56.5106 -65.4771 178.5505 177.7951 55.8073 -60.165 -66.4182 171.594 55.6217 -55.0503 66.9589 -177.0629 67.3395 -170.6513 -54.6732 -176.6527 -54.6435 61.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5439 LenP2D= 19177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.76D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00407 0.00474 0.00490 0.00545 0.00592 0.01256 0.01288 0.01844 0.01954 0.02597 0.03483 0.03724 0.03897 0.04133 0.04309 0.04609 0.04775 0.04817 0.05178 0.05436 0.05528 0.05625 0.05871 0.06481 0.06646 0.07997 0.08086 0.08112 0.08237 0.08312 0.08746 0.10704 0.12061 0.12363 0.14466 0.15253 0.15934 0.16005 0.16036 0.16145 0.16255 0.17426 0.20121 0.23368 0.24956 0.25710 0.26153 0.27009 0.27316 0.27500 0.28627 0.29001 0.29496 0.30357 0.31427 0.31988 0.32519 0.32742 0.32832 0.32846 0.32875 0.32919 0.32991 0.33130 0.33992 0.34087 0.34969 0.37352 0.39757 0.42729 0.45332 0.47420 0.82490 1.02211 RFO step: Lambda=-2.82060671D-06. 1 2 3 0.00085215 0.00000229 0.00000000 0.00003481 0.00003477 0.00003477 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 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.37166 2.36961 2.79936 2.61998 1.92251 2.63853 2.71181 1.92766 2.96456 2.94639 2.93226 2.93013 2.91516 2.09739 2.91828 2.09073 2.09223 2.92196 2.09203 2.09976 2.92097 2.09794 2.09067 2.09568 2.09119 2.08885 2.08788 2.08813 1.99254 2.17557 2.11412 1.97413 2.18092 2.12813 1.97325 1.95459 1.76502 1.92759 1.93012 1.90671 1.92406 1.96564 1.83315 1.95055 1.89146 1.89358 1.95476 1.90446 1.87603 1.93176 1.92076 1.87345 1.96442 1.89663 1.91055 1.92167 1.91648 1.85050 1.94136 1.91901 1.90721 1.91472 1.92618 1.85335 1.94145 1.90432 1.92209 1.90433 1.92457 1.86532 2.21810 2.20503 1.86004 1.94231 1.95050 1.92258 1.88838 1.88232 1.87510 2.25428 2.19591 1.83292 -2.07891 2.01317 -0.01515 1.10960 -1.08150 -3.10982 -3.11922 0.01067 -0.02271 3.10717 3.13756 -0.00861 -0.00859 3.12843 3.12969 -0.00071 -0.00751 -3.13791 -1.24532 0.94627 3.00380 0.96023 -3.13136 -1.07383 3.07297 -1.01862 1.03891 1.23958 -0.90544 -2.93179 -0.97636 -3.12139 1.13545 -3.10298 1.03518 -0.99116 -3.13258 0.01354 -1.03784 2.10829 1.08725 -2.04981 -0.96763 -3.10077 1.16879 3.11543 0.98229 -1.03134 1.02973 -1.10342 -3.11704 -1.05456 1.05877 -3.14137 1.12259 -3.04726 -0.96421 -3.07614 -0.96281 1.12024 0.97020 -1.15433 3.10116 3.09968 0.97515 -1.05254 -1.11555 3.04311 1.01541 0.96339 -1.13837 3.10258 3.08233 0.98057 -1.06166 -1.16967 3.01175 0.96951 -0.94909 1.15267 -3.08685 1.17793 -3.00350 -0.95982 -3.06901 -0.96725 1.07642 -0.00026 0.00006 -0.00014 0.00012 0.00014 0.00015 -0.00017 0.00011 0.00010 -0.00009 0.00007 0.00011 0.00004 -0.00005 0.00008 0.00000 -0.00002 0.00007 -0.00002 0.00007 0.00004 0.00004 -0.00001 0.00005 0.00000 0.00010 0.00008 0.00008 0.00008 -0.00013 0.00005 0.00011 -0.00012 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00010 0.00009 -0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00006 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00011 -0.00002 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00001 0.00009 -0.00009 -0.00003 -0.00004 -0.00014 -0.00001 -0.00002 -0.00012 -0.00021 0.00021 -0.00023 0.00018 0.00012 0.00012 0.00008 0.00008 0.00020 -0.00020 0.00024 -0.00016 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00005 -0.00008 -0.00020 0.00017 0.00004 -0.00001 0.00013 0.00002 -0.00018 -0.00042 0.00028 -0.00003 0.00015 -0.00008 0.00013 -0.00003 -0.00002 -0.00001 0.00011 -0.00008 0.00010 -0.00003 0.00006 -0.00008 0.00005 -0.00009 0.00001 -0.00005 -0.00049 -0.00009 0.00009 -0.00042 0.00013 0.00028 -0.00004 -0.00044 0.00025 -0.00031 -0.00001 0.00065 -0.00003 0.00030 -0.00052 0.00041 -0.00013 -0.00011 -0.00022 -0.00022 -0.00033 0.00021 0.00042 0.00012 -0.00002 0.00011 -0.00011 0.00022 -0.00025 0.00006 0.00014 -0.00012 0.00007 -0.00020 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0.00006 0.00026 -0.00016 -0.00005 0.00001 0.00007 0.00003 0.00015 -0.00019 0.00032 -0.00002 0.00019 -0.00006 0.00027 -0.00003 0.00041 0.00022 0.00030 0.00080 -0.00116 0.00020 0.00089 -0.00070 -0.00020 -0.00029 0.00041 -0.00021 0.00071 -0.00042 -0.00032 -0.00003 -0.00002 0.00076 -0.00056 -0.00022 0.00016 0.00051 -0.00018 0.00088 -0.00020 -0.00089 -0.00010 -0.00010 -0.00023 0.00011 -0.00014 0.00033 0.00004 -0.00013 0.00029 -0.00029 0.00019 -0.00007 0.00002 -0.00014 0.00001 0.00005 0.00035 -0.00030 0.00005 0.00011 0.00040 -0.00051 -0.00025 -0.00011 -0.00028 0.00015 0.00036 0.00017 0.00039 0.00060 -0.00096 0.00066 -0.00040 -0.00009 0.00461 0.00355 0.00386 -0.00132 0.00131 -0.00515 -0.00252 0.00286 0.00216 0.00187 0.00118 0.00032 -0.00219 0.00127 -0.00123 -0.00244 -0.00323 -0.00258 -0.00154 -0.00233 -0.00168 -0.00175 -0.00254 -0.00189 0.00223 0.00227 0.00202 0.00173 0.00178 0.00152 0.00201 0.00206 0.00180 -0.00191 -0.00123 -0.00255 -0.00186 -0.00215 -0.00146 0.00012 0.00053 0.00055 0.00060 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0.00017 0.00009 0.00013 0.00042 -0.00049 -0.00301 -0.00326 -0.00367 -0.00229 -0.00254 -0.00294 -0.00484 0.00518 -0.00558 0.00444 0.00373 0.00252 0.00252 0.00131 0.00486 -0.00472 0.00603 -0.00355 -0.00051 -0.00055 -0.00020 -0.00046 -0.00050 -0.00016 -0.00005 -0.00009 0.00026 0.00064 0.00072 0.00061 0.00076 0.00084 0.00073 0.00083 0.00090 0.00080 -0.00063 0.00057 -0.00118 0.00002 -0.00075 0.00045 -0.00002 0.00005 0.00000 -0.00022 -0.00015 -0.00020 0.00005 0.00011 0.00006 -0.00069 -0.00066 -0.00066 -0.00068 -0.00065 -0.00065 -0.00117 -0.00114 -0.00115 -0.00065 -0.00076 -0.00075 -0.00095 -0.00106 -0.00106 -0.00122 -0.00133 -0.00133 0.00041 0.00033 0.00039 0.00023 0.00015 0.00021 0.00044 0.00036 0.00042 0.00001 -0.00011 -0.00009 0.00022 0.00010 0.00012 0.00027 0.00014 0.00016 2.37107 2.36932 2.79906 2.62037 1.92283 2.63917 2.71150 1.92792 2.96471 2.94609 2.93261 2.93037 2.91515 2.09725 2.91842 2.09077 2.09224 2.92210 2.09194 2.10000 2.92105 2.09810 2.09067 2.09588 2.09121 2.08918 2.08811 2.08838 1.99293 2.17459 2.11466 1.97461 2.18035 2.12821 1.97294 1.95457 1.76501 1.92797 1.92969 1.90707 1.92400 1.96591 1.83340 1.95040 1.89111 1.89363 1.95505 1.90406 1.87658 1.93177 1.92030 1.87347 1.96430 1.89651 1.91055 1.92175 1.91656 1.85059 1.94136 1.91918 1.90699 1.91472 1.92621 1.85338 1.94150 1.90412 1.92220 1.90448 1.92447 1.86531 2.21804 2.20553 1.85960 1.94222 1.95061 1.92230 1.88839 1.88249 1.87519 2.25441 2.19633 1.83244 -2.08192 2.00991 -0.01882 1.10732 -1.08404 -3.11277 -3.12405 0.01585 -0.02829 3.11161 3.14129 -0.00609 -0.00607 3.12974 3.13454 -0.00543 -0.00148 -3.14146 -1.24583 0.94573 3.00360 0.95976 -3.13187 -1.07399 3.07292 -1.01871 1.03917 1.24023 -0.90473 -2.93118 -0.97560 -3.12055 1.13619 -3.10215 1.03608 -0.99037 -3.13321 0.01412 -1.03901 2.10831 1.08650 -2.04936 -0.96764 -3.10073 1.16879 3.11522 0.98213 -1.03154 1.02978 -1.10331 -3.11698 -1.05525 1.05812 3.14115 1.12192 -3.04790 -0.96487 -3.07732 -0.96395 1.11909 0.96955 -1.15508 3.10040 3.09873 0.97409 -1.05360 -1.11676 3.04178 1.01408 0.96380 -1.13804 3.10297 3.08256 0.98073 -1.06145 -1.16924 3.01211 0.96994 -0.94908 1.15255 -3.08694 1.17816 -3.00340 -0.95971 -3.06874 -0.96711 1.07658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000071 0.006359 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.936455e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 11 13 5 13 23 11 13 27 6 7 11 8 12 14 9 15 16 10 17 18 10 19 20 21 22 24 25 26 1.255 1.2539 1.4814 1.3864 1.0173 1.3962 1.435 1.0201 1.5688 1.5592 1.5517 1.5506 1.5426 1.1099 1.5443 1.1064 1.1072 1.5462 1.1071 1.1111 1.5457 1.1102 1.1063 1.109 1.1066 1.1054 1.1049 1.105 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 13 11 11 13 3 3 3 6 6 7 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 1 1 4 6 6 6 24 24 25 2 2 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 23 23 13 27 27 6 7 11 7 11 11 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 5 5 24 25 26 25 26 26 3 4 4 114.1639 124.6509 121.1299 113.1091 124.9576 121.9327 113.0588 111.9895 101.128 110.4429 110.588 109.2465 110.2405 112.6229 105.032 111.7583 108.3729 108.4944 111.9994 109.1174 107.4887 110.6818 110.0515 107.3409 112.5532 108.669 109.4663 110.1038 109.8063 106.0259 111.2318 109.9511 109.2748 109.7054 110.3622 106.1893 111.2371 109.1095 110.1274 109.1102 110.2696 106.8748 127.0876 126.3391 106.5727 111.286 111.7556 110.1558 108.196 107.849 107.4354 129.161 125.8165 105.0189 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 13 23 23 23 5 5 23 23 13 13 27 27 11 11 27 27 3 3 3 7 7 7 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 7 7 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 13 13 13 13 11 11 11 11 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 11 6 7 11 2 4 2 4 1 5 1 5 2 3 2 3 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 4 1 4 1 4 10 17 18 10 17 18 10 17 18 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 -119.1128 115.3464 -0.8682 63.5756 -61.9652 -178.1798 -178.7179 0.6112 -1.3015 178.0277 179.7688 -0.4933 -0.492 179.246 179.3179 -0.0407 -0.4303 -179.7888 -71.3517 54.2175 172.1053 55.0169 -179.4139 -61.5261 176.0683 -58.3626 59.5252 71.023 -51.8779 -167.979 -55.9413 -178.8422 65.0567 -177.7875 59.3116 -56.7895 -179.4836 0.7759 -59.4636 120.7959 62.295 -117.4455 -55.4409 -177.6612 66.9666 178.5012 56.2809 -59.0913 58.9993 -63.221 -178.5932 -60.422 60.6632 180.0127 64.3198 -174.5949 -55.2454 -176.2499 -55.1647 64.1848 55.5884 -66.1382 177.6833 177.5988 55.8722 -60.3063 -63.9161 174.3573 58.1788 55.1983 -65.2238 177.7648 176.6047 56.1826 -60.8288 -67.0174 172.5605 55.5491 -54.3788 66.0428 -176.8633 67.4906 -172.0877 -54.9938 -175.8411 -55.4194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626339 0.000000 3.555983 2.349123 0.000000 2.322000 2.361310 2.276638 0.000000 2.504849 3.587476 1.493015 2.393587 0.000000 3.142608 4.578026 2.547169 3.475671 1.554167 0.000000 3.104912 4.601731 2.495135 3.470948 1.539567 2.556922 0.000000 4.568304 5.337232 3.143443 4.737393 2.540780 1.539782 2.965649 0.000000 4.538071 5.383921 3.129532 4.746700 2.545247 2.979636 1.532315 2.533447 0.000000 4.906882 6.072267 3.732526 5.358238 2.967535 2.537830 2.535006 1.533055 1.533199 0.000000 1.203044 3.532531 2.373469 1.419846 1.565335 2.553227 2.529724 3.920215 3.909748 4.385168 0.000000 3.626607 4.390268 3.000815 3.523961 2.560167 1.528083 3.921873 2.527779 4.402527 3.891469 3.029636 0.000000 3.524460 1.207606 1.403548 1.443163 2.416950 3.501123 3.508027 4.398286 4.426884 5.083757 2.377189 3.520258 0.000000 2.865355 5.445718 3.467746 3.935846 2.157789 1.123138 2.776852 2.172752 3.325897 2.768152 2.727098 2.162040 4.301152 0.000000 3.389572 4.385800 2.671413 3.414579 2.185378 3.518870 1.108518 3.964511 2.174486 3.492709 2.784425 4.736839 3.418076 3.794752 0.000000 2.812783 5.443439 3.431559 3.906926 2.169493 2.852229 1.110704 3.410838 2.179210 2.846486 2.694657 4.253890 4.289238 2.611464 1.771292 0.000000 5.228202 6.210838 4.138249 5.574250 3.500497 2.174745 3.970908 1.107565 3.490967 2.173965 4.719738 2.745361 5.305125 2.505430 5.014518 4.239698 0.000000 5.147906 4.894664 2.882707 4.809213 2.845354 2.186945 3.398423 1.105923 2.838654 2.178590 4.293012 2.770294 4.145979 3.100412 4.216011 4.104197 1.761799 0.000000 5.133672 4.964703 2.883342 4.835932 2.865176 3.434113 2.175768 2.844561 1.107340 2.177614 4.298621 4.650689 4.195105 4.055332 2.475536 3.092619 3.847475 2.703916 0.000000 5.167394 6.277260 4.117974 5.578347 3.497831 3.973996 2.169057 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3.093432 4.241607 4.071588 1.771834 0.000000 5.144789 4.921285 2.884388 4.780212 2.871263 3.450018 2.187995 2.857836 1.110181 2.186080 4.286574 4.689637 4.137294 4.047362 2.510425 3.103763 3.866424 2.714993 0.000000 5.192135 6.245009 4.133192 5.539696 3.523520 4.006831 2.176410 3.512634 1.106337 2.191632 4.708886 5.498053 5.298133 4.137886 2.526288 2.503376 4.353732 3.869344 1.772392 0.000000 4.834363 6.857133 4.476897 5.750863 3.426452 2.856730 2.834836 2.177941 2.177490 1.108988 4.609021 4.260245 5.736057 2.625325 3.844368 2.664775 2.491876 3.096491 3.093956 2.490242 0.000000 6.031747 6.823407 4.522203 6.333973 4.005600 3.530259 3.510775 2.189294 2.190652 1.106608 5.475898 4.745301 5.903342 3.813365 4.358352 3.846111 2.536160 2.499953 2.496175 2.546842 1.779582 0.000000 4.537306 2.706234 1.017348 3.210881 2.223322 2.976633 2.939698 3.079030 3.063441 3.627552 3.336423 3.461989 2.101329 3.977125 3.138492 3.968645 4.065446 2.494030 2.481602 4.045360 4.538187 4.180359 0.000000 4.257872 3.945582 2.712892 3.578296 2.859093 2.199914 4.296295 2.862340 4.671985 4.299081 3.432375 1.105373 3.225451 3.099007 4.975814 4.811828 3.171589 2.648156 4.643768 5.769763 4.850022 4.972959 2.958162 0.000000 3.073064 4.533030 3.372024 3.191572 2.867917 2.205423 4.298857 3.529112 5.105530 4.770340 2.721106 1.104856 3.594281 2.497274 4.987539 4.441882 3.758403 3.834864 5.407891 6.104844 4.957705 5.670812 4.037403 1.790333 0.000000 4.434270 5.604701 4.043794 4.673596 3.544304 2.185281 4.750984 2.772649 5.046582 4.215918 4.054288 1.104991 4.710279 2.531937 5.663918 4.912055 2.511148 3.092801 5.339813 6.049791 4.414727 4.883975 4.350203 1.786508 1.781382 0.000000 2.742536 2.712586 3.210586 1.020073 3.357043 4.412952 4.350143 5.732414 5.690720 6.362213 2.149930 4.337670 2.156005 4.758776 4.142462 4.692024 6.531349 5.792714 5.757354 6.459712 6.694204 7.344811 4.141010 4.323628 3.742960 5.380835 0.000000 1.1697812 0.6309580 0.6020404 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5435 LenP2D= 19124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.74D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.208357874713 -610.071289527642 0.137068347071 -610.455653754388 -0.384364226746 -610.527828744068 -0.072174989680 -610.569208156952 -0.041379412884 -610.575703327114 -0.006495170161 -610.575972113706 -0.000268786593 -610.576006083004 -0.000033969298 -610.576010661979 -0.000004578975 -610.576192893053 -0.000182231074 -610.576193319286 -0.000000426233 -610.576193275625 0.000000043661 -610.576193504139 -0.000000228514 -610.576193530180 -0.000000026041 -610.576193531154 -0.000000000974 -610.576193531235 -0.000000000081 -610.576193531237 -0.000000000003 -610.576193531248 -0.000000000011 -610.576193531 18 6.080468120660e+02 -3.149611976272e+03 1.068279312831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39376957e+00 1.64183981e-01 -1.77327129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012913960 -0.063523241 0.040106463 0.049001675 0.039064602 -0.028883084 0.005162150 -0.024776630 0.009115273 -0.023191200 0.009926675 -0.004217962 0.012385872 0.001986618 0.003656790 -0.004020924 -0.007055997 -0.000247632 -0.001124183 -0.001405006 0.012063508 -0.005292928 -0.003882783 -0.000775272 -0.004061560 0.004729668 0.005205648 -0.009695304 0.003887967 -0.001164108 0.021223677 0.064038872 -0.041109136 0.003263465 -0.005476891 -0.002901868 -0.046182967 -0.032457955 0.026403963 0.002696685 0.006880782 -0.002703110 0.001279305 -0.001114087 -0.002432566 -0.000351106 0.000115136 -0.002589400 0.001058403 -0.000794774 -0.000058046 0.001937075 0.002760955 -0.000994107 0.000684353 0.000967138 -0.001602721 0.000753338 -0.000130405 -0.000112356 0.001489782 -0.001458944 0.000448223 -0.000365972 0.000707552 -0.000033171 0.001160946 0.008102083 -0.004897904 0.001733592 0.005947047 -0.002064032 0.004205882 -0.003337194 0.001556058 -0.004494838 -0.002435048 -0.002143573 0.003658741 -0.001266140 0.000374125 0.064038872 0.016866035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.585961298605 -610.586005969881 -0.000044671276 -610.585988274305 0.000017695577 -610.586008545414 -0.000020271109 -610.586009322168 -0.000000776754 -610.586009339545 -0.000000017377 -610.586009340653 -0.000000001108 -610.586009340862 -0.000000000209 -610.586009340872 -0.000000000011 -610.586009340880 -0.000000000008 -610.586009341 10 6.076450614446e+02 -3.139108090605e+03 1.063247987200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.762374 -18.750847 -14.054019 -14.039088 -10.044872 -10.024082 -9.973140 -9.921412 -9.913228 -9.909529 -9.907063 -9.905162 -9.890688 -0.990351 -0.964545 -0.902111 -0.836437 -0.767373 -0.707960 -0.695639 -0.631718 -0.607168 -0.595374 -0.560265 -0.541993 -0.523288 -0.465715 -0.461547 -0.445094 -0.437880 -0.410506 -0.406018 -0.386907 -0.378324 -0.374604 -0.366059 -0.357532 -0.351121 -0.339999 -0.334344 -0.326679 -0.306544 -0.293943 -0.285037 -0.284343 -0.252632 -0.241715 -0.229466 -0.218770 -0.060732 0.003199 0.035495 0.062965 0.077286 0.083504 0.089284 0.099868 0.110692 0.118905 0.119405 0.126229 0.136890 0.146225 0.154654 0.159488 0.166173 0.166919 0.174744 0.183580 0.186826 0.195625 0.203657 0.207516 0.214144 0.222872 0.234043 0.245637 0.250119 0.262703 0.267660 0.282653 0.295823 0.308870 0.319896 0.322750 0.340798 0.345535 0.362697 0.367261 0.378150 0.389084 0.412313 0.419283 0.432875 0.442162 0.453378 0.456736 0.482775 0.497934 0.501796 0.504157 0.520632 0.531527 0.557295 0.567193 0.586160 0.636486 0.687166 0.700836 0.705426 0.741888 0.768200 0.791442 0.801953 0.807964 0.821144 0.836444 0.855788 0.861974 0.892521 0.904496 0.921072 0.954007 0.984541 0.988560 1.017707 1.045474 1.063434 1.089659 1.096276 1.112289 1.138227 1.154084 1.168280 1.172217 1.191497 1.220334 1.238825 1.341668 1.378683 1.410369 1.440099 1.517529 1.638578 1.728613 22.357594 22.416858 22.526920 22.578255 22.599331 22.644100 22.655261 22.673201 22.675362 31.445732 31.517020 41.529359 41.553802 29.117118 29.117742 22.043428 22.044604 15.959237 15.955626 15.958391 15.958403 15.956784 15.958046 15.957564 15.958158 15.956291 2.226731 2.628287 2.274572 2.026190 1.471442 1.388483 1.564408 1.512107 1.452576 1.785136 1.494230 1.457490 1.297859 1.642939 1.509764 1.092969 1.142835 1.095556 1.126833 2.026214 1.339259 2.130287 1.348984 1.587369 1.531275 1.320552 1.215025 1.256721 1.157091 1.113298 1.385236 1.453526 2.148096 2.320458 1.953569 2.403771 2.244786 2.333310 1.387159 1.349499 1.175468 1.333684 1.368172 1.187923 1.248354 1.124928 1.267653 1.221273 1.469476 1.473033 1.407704 1.301735 1.436400 1.265774 1.348089 1.609267 1.338591 1.375342 1.203332 1.581080 1.413453 1.884067 1.677463 1.649934 1.460945 1.697322 1.481261 1.604531 1.422082 1.522291 1.967707 1.660246 1.928349 1.612873 2.483636 2.021259 2.421946 1.927104 2.002785 2.326132 1.792457 1.841271 2.403386 2.409130 3.165105 2.288292 2.876097 2.524399 2.188598 1.893130 2.065991 2.031538 1.971393 2.376141 2.420388 2.258952 2.298239 2.063040 2.700705 2.584211 2.660495 2.510755 2.623461 2.501416 2.959186 2.903629 2.812643 3.021493 2.898358 2.969425 2.923976 3.047746 2.990722 2.987882 2.660717 2.954436 2.794558 2.846209 2.655999 2.701750 2.771826 2.717425 2.687876 2.715890 2.636192 3.067116 3.039900 3.271110 3.037487 4.016194 5.115609 5.198835 57.400361 57.410118 57.409892 57.413676 57.411294 57.397832 57.365628 57.388139 57.389566 80.073590 80.075904 105.846429 105.841470 6.076450614446D+02 PT1132.700S Sun Jan 7 14:27:54 2018 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.171779 -0.196363 -0.454954 -0.432870 0.286966 -0.066206 -0.460094 -0.449193 -0.427703 -0.405074 0.111296 -0.762555 0.159088 0.230862 0.221335 0.231931 0.214326 0.193399 0.203587 0.217471 0.206838 0.209649 0.312674 0.221758 0.240704 0.224244 0.340662 0.00000 -10.02408 -9.97314 -9.92141 -9.91323 -9.90953 -9.90706 -9.90516 -9.89069 -0.99035 -0.96454 -0.90211 -0.83644 -0.76737 -0.70796 -0.69564 -0.63172 -0.60717 -0.59537 -0.56026 -0.54199 -0.52329 -0.46571 -0.46155 -0.44509 -0.43788 -0.41051 -0.40602 -0.38691 -0.37832 -0.37460 -0.36606 -0.35753 -0.35112 -0.34000 -0.33434 -0.32668 -0.30654 -0.29394 -0.28504 -0.28434 -0.25263 -0.24171 -0.22947 -0.21877 -0.06073 0.00320 0.03549 0.06296 0.07729 0.08350 0.08928 0.09987 0.11069 0.11891 0.11940 0.12623 0.13689 0.14622 0.15465 0.15949 0.16617 0.16692 0.17474 0.18358 0.18683 0.19562 0.20366 0.20752 0.21414 0.22287 0.23404 0.24564 0.25012 0.26270 0.26766 0.28265 0.29582 0.30887 0.31990 0.32275 0.34080 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85914 0.97672 0.85322 1.31135 1.03635 1.02661 0.44667 0.24714 0.32653 1.13253 0.85919 0.97658 0.84156 1.15746 1.13580 1.08746 0.32514 0.34485 0.37317 1.15910 0.83118 0.81241 0.75884 0.94928 1.03130 1.14763 0.12144 0.24161 0.39711 1.15918 0.83108 0.83128 0.71596 0.99613 1.02001 1.10430 0.15898 0.20010 0.38466 1.17441 0.81389 0.73323 0.53822 0.88393 0.80045 0.86798 -0.03681 -0.07813 0.00958 1.17434 0.81409 0.72325 0.57729 0.85634 0.88389 0.87027 0.03386 0.09483 0.03896 1.17429 0.81415 0.72306 0.65012 0.88183 0.91371 0.86572 0.11316 0.18543 0.12308 1.17430 0.81419 0.72212 0.63147 0.87573 0.89715 0.88387 0.13159 0.17698 0.13574 1.17429 0.81424 0.72236 0.62507 0.86865 0.88559 0.90355 0.10170 0.14674 0.17516 1.17429 0.81426 0.72239 0.62641 0.88711 0.90202 0.86791 0.14267 0.16490 0.09958 1.17454 0.81395 0.78995 0.25017 0.87308 0.84406 0.76552 0.12296 0.10526 0.14764 1.17422 0.81429 0.72144 0.72613 0.91299 0.91917 0.88301 0.20869 0.21879 0.16948 1.17449 0.81441 0.79234 0.12447 0.87082 0.82902 0.79661 0.14150 0.14296 0.15608 0.51227 0.25436 0.51283 0.27012 0.50977 0.25714 0.51367 0.27464 0.51372 0.29390 0.51435 0.29103 0.51379 0.26759 0.51310 0.28284 0.51454 0.27578 0.48857 0.18934 0.50894 0.27049 0.51114 0.25133 0.51007 0.27163 0.48253 0.17047 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.216245 -0.233735 -0.449886 -0.401667 0.293264 -0.067112 -0.444569 -0.443141 -0.417356 -0.401541 0.112867 -0.748210 0.157298 0.233372 0.217051 0.233086 0.211694 0.192385 0.194616 0.218625 0.204061 0.209675 0.322086 0.220567 0.237527 0.218296 0.346994 0.00000 -1.44452688e+00 2.59883031e-01 -1.32006004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6716 0.6606 -0.3355 3.7456 -79.8357 -85.7987 -79.7049 -7.6548 3.9042 6.5504 1.9441 -4.0190 2.0749 -7.6548 3.9042 6.5504 8.4248 11.6462 8.7122 -15.7217 -33.9665 22.3198 -1.4555 6.1348 -7.9684 10.6719 -1637.8818 -705.9230 -634.5168 -98.6311 72.3192 1.9773 11.3286 5.4182 -2.4015 -427.6068 -383.5192 -230.3639 22.2545 8.8202 7.7065 0 -610.5860093 4.742E-9 2.048E-4 1.4453851,-2.9879987,1.5426136,-5.6911536,2.9026493,4.8700394 C01 [X(C9H14N2O2)] -1.4445269 0.259883 -0.132006 @ 0.000063647 0.000274791 -0.000045881 0.000015580 -0.000182654 -0.000458245 0.000011711 -0.000422001 -0.000175130 -0.000141493 0.000219123 -0.000520971 -0.000013580 0.000394080 0.000151378 0.000115827 -0.000173228 -0.000000234 0.000115534 -0.000085902 -0.000048516 -0.000133255 -0.000035478 -0.000028091 -0.000067859 0.000040413 0.000069799 -0.000040057 0.000086141 0.000007110 -0.000111386 -0.000630239 0.000029407 -0.000036199 -0.000045190 0.000012542 0.000247809 0.000487379 0.001190321 -0.000039448 0.000052976 -0.000043801 0.000056492 -0.000002612 -0.000035281 -0.000027923 0.000035482 -0.000004825 0.000018438 0.000001228 0.000026982 0.000031452 0.000063499 -0.000017845 0.000005233 0.000039662 -0.000021520 0.000031753 -0.000012675 0.000022204 0.000004040 -0.000046553 0.000031149 0.000001234 0.000018846 0.000030845 -0.000148127 0.000041818 -0.000091908 0.000013739 0.000089999 -0.000049572 0.000054294 -0.000043969 0.000004639 -0.000099109 -0.000033537 -0.000016245 0.000071651 -0.000131399 -0.000018310 168.10849999999994 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227660 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31703.inp" -scrdir="/scratch/" chk=000227660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227660 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001146 0.000233 0.036872 0.012159 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.429559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.6290390413 158 368 158 49 49 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 27 27 27 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 0 168.10849999999994 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718419 0.000000 3.568814 2.385441 0.000000 2.374459 2.395353 2.238892 0.000000 2.508141 3.626854 1.481356 2.364989 0.000000 3.126604 4.680673 2.544784 3.495433 1.568777 0.000000 3.114070 4.615416 2.520923 3.441569 1.559161 2.569177 0.000000 4.560818 5.426375 3.149230 4.749514 2.558983 1.550559 2.972389 0.000000 4.560020 5.379853 3.147440 4.718900 2.572880 3.010948 1.544288 2.551768 0.000000 4.929298 6.122425 3.751144 5.365927 3.006242 2.575688 2.550082 1.546233 1.545708 0.000000 1.255031 3.560298 2.342950 1.396250 1.551687 2.565305 2.536473 3.933199 3.925082 4.420896 0.000000 3.610535 4.568264 3.022650 3.588926 2.588939 1.542636 3.955876 2.560726 4.453976 3.944103 3.049586 0.000000 3.572880 1.253945 1.386435 1.435025 2.407917 3.543122 3.491007 4.430194 4.399978 5.095530 2.362544 3.623351 0.000000 2.820825 5.522958 3.440833 3.939335 2.143851 1.109890 2.748817 2.172780 3.331670 2.795794 2.729583 2.167444 4.317718 0.000000 3.377822 4.361714 2.708892 3.347161 2.187446 3.524816 1.106364 3.979626 2.194473 3.514436 2.755928 4.765815 3.374951 3.752627 0.000000 2.810941 5.466469 3.438728 3.889363 2.166637 2.814138 1.107161 3.366570 2.187024 2.829914 2.709757 4.232400 4.277598 2.533644 1.783266 0.000000 5.205060 6.317032 4.139043 5.592501 3.513183 2.174565 3.972587 1.107052 3.511446 2.189324 4.730246 2.760216 5.346040 2.509573 5.023200 4.183714 0.000000 5.139104 4.966738 2.877779 4.803885 2.850723 2.187966 3.409173 1.111145 2.855856 2.188561 4.287004 2.796742 4.162652 3.093432 4.241607 4.071588 1.771834 0.000000 5.144790 4.921285 2.884388 4.780212 2.871264 3.450018 2.187995 2.857837 1.110181 2.186080 4.286574 4.689638 4.137295 4.047362 2.510425 3.103763 3.866425 2.714993 0.000000 5.192135 6.245009 4.133191 5.539695 3.523520 4.006830 2.176409 3.512633 1.106336 2.191631 4.708885 5.498053 5.298133 4.137885 2.526287 2.503375 4.353732 3.869343 1.772392 0.000000 4.834363 6.857133 4.476896 5.750863 3.426453 2.856730 2.834836 2.177941 2.177490 1.108989 4.609021 4.260245 5.736057 2.625325 3.844368 2.664775 2.491877 3.096491 3.093956 2.490242 0.000000 6.031748 6.823407 4.522203 6.333973 4.005601 3.530258 3.510776 2.189294 2.190652 1.106608 5.475898 4.745301 5.903343 3.813364 4.358352 3.846111 2.536160 2.499953 2.496175 2.546842 1.779582 0.000000 4.537306 2.706233 1.017348 3.210880 2.223321 2.976633 2.939698 3.079031 3.063442 3.627552 3.336423 3.461989 2.101329 3.977125 3.138492 3.968645 4.065446 2.494030 2.481603 4.045360 4.538187 4.180360 0.000000 4.257872 3.945582 2.712893 3.578296 2.859093 2.199915 4.296296 2.862341 4.671985 4.299082 3.432375 1.105374 3.225451 3.099008 4.975814 4.811829 3.171590 2.648157 4.643769 5.769763 4.850022 4.972959 2.958162 0.000000 3.073065 4.533029 3.372023 3.191572 2.867917 2.205423 4.298858 3.529112 5.105530 4.770340 2.721106 1.104855 3.594281 2.497275 4.987540 4.441883 3.758403 3.834864 5.407892 6.104843 4.957705 5.670812 4.037402 1.790332 0.000000 4.434270 5.604700 4.043793 4.673596 3.544303 2.185281 4.750984 2.772649 5.046582 4.215918 4.054288 1.104990 4.710278 2.531937 5.663918 4.912055 2.511148 3.092801 5.339813 6.049790 4.414727 4.883975 4.350202 1.786508 1.781382 0.000000 2.742535 2.712586 3.210586 1.020073 3.357043 4.412952 4.350143 5.732414 5.690720 6.362212 2.149929 4.337670 2.156005 4.758776 4.142462 4.692023 6.531349 5.792714 5.757355 6.459711 6.694203 7.344811 4.141010 4.323628 3.742960 5.380834 0.000000 C9H14N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,10,9,8,7,6,11,13,5,4,3,1,2/CRV:7.3,8.3,12.1,13.1/rA:27O1O1NNCCCCCCC3CC3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s1s4s5;s6;s2s3s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1697813 0.6309579 0.6020404 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= 5671 NPrTT= 28756 LenC2= 5435 LenP2D= 19124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.74D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.216154644075 -609.984012422971 0.232142221104 -610.443918134441 -0.459905711469 -610.566720969522 -0.122802835081 -610.580483562320 -0.013762592798 -610.585606177277 -0.005122614957 -610.585929917725 -0.000323740448 -610.585967115445 -0.000037197720 -610.585972744568 -0.000005629123 -610.586081786928 -0.000109042359 -610.586081661606 0.000000125321 -610.586081966252 -0.000000304646 -610.586082133765 -0.000000167512 -610.586082167372 -0.000000033607 -610.586082168628 -0.000000001256 -610.586082168683 -0.000000000055 -610.586082168686 -0.000000000003 -610.586082168686 0.000000000000 -610.586082169 18 6.076447761586e+02 -3.139107911693e+03 1.063248014324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913352. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 1.52D+02 5.58D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 4.81D+01 2.20D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 2.01D-01 5.97D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 1.55D-04 1.47D-03. 47 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 1.61D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 1.82D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 7.11D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.613 3.682 102.326 4.462 7.854 98.523 210.361 22.959 186.257 18.979 42.865 173.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.500S Sun Jan 7 14:33:43 2018 -18.76236 -18.75085 -14.05400 -14.03910 -10.04487 -10.02407 -9.97314 -9.92142 -9.91324 -9.90954 -9.90707 -9.90517 -9.89070 -0.99035 -0.96454 -0.90211 -0.83643 -0.76738 -0.70797 -0.69564 -0.63172 -0.60717 -0.59537 -0.56027 -0.54199 -0.52329 -0.46571 -0.46155 -0.44509 -0.43788 -0.41052 -0.40602 -0.38691 -0.37832 -0.37460 -0.36606 -0.35753 -0.35112 -0.34000 -0.33434 -0.32667 -0.30654 -0.29394 -0.28504 -0.28434 -0.25262 -0.24171 -0.22947 -0.21876 -0.06073 0.00320 0.03549 0.06297 0.07729 0.08351 0.08927 0.09986 0.11068 0.11890 0.11941 0.12623 0.13689 0.14623 0.15465 0.15948 0.16617 0.16692 0.17474 0.18358 0.18682 0.19562 0.20365 0.20752 0.21415 0.22287 0.23406 0.24564 0.25013 0.26272 0.26766 0.28266 0.29582 0.30887 0.31989 0.32273 0.34078 0.34553 0.36270 0.36726 0.37815 0.38907 0.41232 0.41928 0.43288 0.44215 0.45338 0.45673 0.48278 0.49790 0.50180 0.50416 0.52062 0.53151 0.55730 0.56718 0.58615 0.63649 0.68715 0.70081 0.70542 0.74191 0.76821 0.79145 0.80197 0.80797 0.82115 0.83642 0.85580 0.86199 0.89250 0.90449 0.92109 0.95399 0.98454 0.98853 1.01769 1.04548 1.06343 1.08967 1.09627 1.11228 1.13823 1.15407 1.16826 1.17222 1.19148 1.22033 1.23884 1.34166 1.37870 1.41038 1.44010 1.51752 1.63856 1.72859 22.35760 22.41686 22.52692 22.57825 22.59932 22.64409 22.65525 22.67319 22.67535 31.44574 31.51702 41.52936 41.55382 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.216243 -0.233739 -0.450127 -0.401646 0.294131 -0.067445 -0.445291 -0.443448 -0.416912 -0.401843 0.112674 -0.748096 0.157367 0.233473 0.217093 0.233195 0.211799 0.192505 0.194545 0.218596 0.204172 0.209729 0.322109 0.220579 0.237535 0.218290 0.346997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.216243 -0.233739 -0.128018 -0.054649 0.294131 0.166028 0.004997 -0.039143 -0.003771 0.012058 0.112674 -0.071692 0.157367 0.00000 1.44640870e+00 -1.96733684e-01 -2.02995693e-01 1.28613160e+02 3.68198681e+00 1.02325941e+02 4.46151686e+00 7.85394908e+00 9.85234567e+01 -8.0779 -0.0004 -0.0003 -0.0002 8.8272 20.9426 74.5865 96.4058 147.8129 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 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 74.1633 96.1302 147.7899 160.3280 167.5803 195.5959 239.5382 260.4588 292.9859 337.0608 383.2435 396.5222 421.4044 453.2292 492.9797 554.3536 565.3213 603.9555 621.9439 637.8139 690.1997 728.4245 738.9439 810.5828 824.9052 865.9079 892.1942 919.7839 961.2193 981.5597 997.7554 1003.9053 1023.4567 1063.3510 1091.7470 1109.7780 1130.5574 1153.1662 1160.6464 1205.8799 1225.7031 1259.0458 1266.5474 1301.8018 1303.2204 1311.0672 1320.5920 1338.4680 1340.9040 1344.8602 1352.5116 1356.6903 1393.5678 1462.0828 1469.4024 1471.5387 1476.3894 1480.5581 1482.0938 1673.5057 1718.4764 2958.4181 2967.1407 2977.0019 2982.6558 2985.0757 2991.7359 3028.5272 3035.3124 3043.5780 3056.6155 3077.7429 3080.1127 3589.3400 3610.0464 5.2448 3.3019 4.4024 6.5759 2.6306 1.0764 3.8721 3.1124 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