Gaussian 09 GINC-KIMIK2034 CBGUSER 000093951 EM64L-G09RevD.01 5-Oct-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 272.17479999999983 1 1 AuxInfo=1/0/N:21,15,16,14,18,19,11,12,10,13,17,9,8,20,7,4,5,6,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,18.2,20.1/rA:34OOO1NNN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9698.inp" -scrdir="/scratch/" chk=000093951.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 000093951 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 21 21 21 17 21 20 34 20 8 10 22 6 13 30 7 9 11 12 20 15 16 14 23 13 24 14 25 18 26 19 27 18 19 28 29 31 32 33 1.3603 1.454 1.3667 1.0072 1.2158 1.3454 1.4494 1.0488 1.3906 1.403 1.0526 1.1216 1.4571 1.4515 1.3799 1.4733 1.4033 1.4122 1.3585 1.0971 1.4205 1.1012 1.443 1.0952 1.3932 1.0926 1.3828 1.0919 1.4058 1.4193 1.0885 1.0921 1.101 1.0939 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 8 8 10 6 6 13 5 4 4 9 8 8 12 4 4 15 8 8 14 9 9 13 5 5 12 11 11 13 10 10 18 10 10 19 1 1 18 15 15 17 16 16 17 2 2 3 1 1 1 31 31 32 1 2 4 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 34 10 22 22 13 30 30 7 9 11 11 12 20 20 15 16 16 14 23 23 13 24 24 12 14 14 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 3 9 9 31 32 33 32 33 33 118.6201 112.159 124.0437 120.7282 115.2276 116.3651 110.3516 113.5365 160.4488 120.7996 121.7816 117.4186 120.296 119.6292 120.0747 118.8244 119.8064 121.2946 121.5408 117.9315 120.5271 121.0765 118.9934 119.9274 122.2433 118.5216 119.0967 120.4232 120.8336 118.7296 119.6581 120.6234 119.7184 119.4196 120.3523 120.225 126.0105 112.6377 121.3513 119.0319 119.812 121.155 119.2427 121.7859 118.9672 120.515 112.1945 127.2903 101.2792 110.3783 110.3842 110.7973 110.9197 112.5353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 34 34 10 10 22 22 8 8 22 22 13 30 6 6 30 30 4 4 11 11 4 4 9 9 8 8 20 20 8 8 12 12 4 4 16 16 4 4 15 15 8 8 23 23 9 9 24 24 5 5 12 12 10 10 26 26 10 10 27 27 1 1 19 19 1 1 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 20 20 8 8 8 8 10 10 10 10 6 6 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 31 32 33 3 9 9 11 9 11 15 16 15 16 7 7 12 14 12 14 12 20 12 20 14 23 14 23 13 24 13 24 2 3 2 3 18 26 18 26 19 27 19 27 13 25 13 25 5 14 5 14 11 25 11 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 1.8152 -178.4172 179.135 61.7276 -63.3148 -0.3025 179.8315 178.6896 -1.4309 -1.5798 178.2997 113.3033 -69.796 -66.4407 110.46 103.0834 -125.6762 111.443 -72.8754 -18.294 157.3875 -177.902 2.1871 2.2134 -177.6975 177.8368 -2.448 -2.2798 177.4354 0.818 -179.7807 -179.2715 0.1297 179.9963 0.1415 0.0852 -179.7696 177.264 -2.6154 0.4113 -179.4682 -177.3371 2.0252 -0.5148 178.8475 -0.6822 -179.3235 179.6099 0.9686 171.8421 -3.8155 -7.5537 176.7887 -172.0674 6.6022 3.7528 -177.5776 -0.2035 -179.8187 179.677 0.0618 0.4058 179.6502 -178.9573 0.2871 179.8553 -0.5348 0.1065 179.7164 -179.9906 0.7435 -0.2107 -179.4766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9627 LenP2D= 30941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00365 0.00553 0.00765 0.00790 0.00976 0.01097 0.01353 0.01540 0.01633 0.01644 0.01750 0.01873 0.01897 0.01970 0.02024 0.02042 0.02064 0.02075 0.02082 0.02109 0.02115 0.02127 0.02139 0.02181 0.02230 0.02255 0.02321 0.02701 0.03196 0.05528 0.06437 0.09170 0.10043 0.10693 0.14702 0.15726 0.15819 0.15966 0.15999 0.16005 0.16023 0.16031 0.16054 0.16081 0.16531 0.16577 0.21375 0.22011 0.22685 0.22917 0.23463 0.24052 0.24256 0.24495 0.24835 0.25084 0.25472 0.25718 0.27454 0.32623 0.33360 0.33600 0.33642 0.34067 0.34329 0.34351 0.34408 0.34538 0.34563 0.34586 0.34998 0.35649 0.36402 0.37331 0.38355 0.39536 0.39902 0.40229 0.40749 0.41339 0.43800 0.44150 0.45218 0.46426 0.47391 0.47524 0.48374 0.48965 0.51336 0.52540 0.53340 0.58049 0.72200 0.88349 1.71423 RFO step: Lambda=-1.18383674D-07. 1 2 3 4 0.00164961 0.00012644 0.00000114 0.00000000 0.00008248 0.00000129 0.00000070 0.00000070 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 R32 R33 R34 R35 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 2.59659 2.79644 2.59405 1.88176 2.39450 2.57193 2.66913 1.99078 6.09821 2.51460 1.97565 2.15913 2.78666 2.74089 2.61474 2.82315 2.69606 2.70246 2.60059 2.06286 2.77857 2.06999 2.77209 2.06752 2.64639 2.07116 2.63686 2.06513 2.69508 2.69926 2.06502 2.06619 2.07423 2.08735 2.08749 2.08705 1.94308 2.29223 1.96426 2.02635 1.97060 0.01167 1.97321 2.89693 2.06652 2.14796 2.06824 2.09230 2.09577 2.09511 2.03404 2.16264 2.08450 2.11212 2.07862 2.09055 2.12694 2.08111 2.07513 2.18683 2.05710 2.03902 2.12447 2.12467 2.03383 2.10964 2.08817 2.08507 2.09174 2.11218 2.07669 2.18207 2.00666 2.09424 2.08262 2.08617 2.11439 2.10240 2.11598 2.06450 2.13384 1.98194 2.16736 1.82553 1.92923 1.92923 1.92147 1.92164 1.93403 -0.00560 -3.12482 -3.13509 1.08049 -1.06729 0.00086 -3.13022 2.97665 -0.19804 -0.13523 2.97327 2.72332 -0.48680 -0.44884 2.62423 3.11496 -1.36973 0.00634 -3.11088 -0.00601 -3.12323 -3.09673 0.04321 0.07643 -3.06682 3.12051 -0.08743 -0.05422 3.02103 -0.03009 3.11633 3.11315 -0.02361 -3.09430 0.05804 0.04564 -3.08521 3.12682 -0.04144 0.05052 -3.11774 -3.10894 -0.04503 -0.03773 3.02617 -0.01480 3.10366 -3.08960 0.02886 3.12842 -0.03732 -0.01799 3.09947 -3.10323 0.06035 0.06065 -3.05896 -0.02176 3.12067 -3.13674 0.00570 -0.00300 3.11165 -3.06849 0.04616 -3.13763 0.00311 -0.01946 3.12128 -3.13076 0.03699 0.03199 -3.08345 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00007 0.00000 0.00007 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00037 -0.00003 0.00006 -0.00004 -0.00005 0.00008 -0.00116 0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00015 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00016 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00035 0.00034 -0.00010 -0.00024 0.00091 -0.00182 0.00053 -0.00143 0.00001 0.00007 -0.00008 0.00004 0.00002 -0.00005 -0.00013 0.00021 -0.00006 0.00010 0.00005 -0.00016 0.00005 0.00005 -0.00010 -0.00006 0.00002 0.00003 0.00001 -0.00019 0.00018 0.00009 -0.00001 -0.00008 -0.00002 0.00016 -0.00014 0.00004 0.00002 -0.00006 -0.00002 -0.00001 0.00004 0.00008 -0.00004 -0.00004 0.00011 0.00008 -0.00019 0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00004 0.00038 0.00049 -0.00082 -0.00087 -0.00081 0.00038 0.00039 -0.00029 -0.00021 -0.00003 0.00005 0.00082 0.00107 0.00056 0.00080 0.00587 0.00833 -0.00251 -0.00243 -0.00058 -0.00050 -0.00098 -0.00100 -0.00106 -0.00108 0.00119 0.00106 0.00127 0.00114 -0.00045 -0.00045 -0.00043 -0.00043 0.00181 0.00182 0.00179 0.00180 0.00017 0.00016 -0.00008 -0.00008 -0.00019 -0.00017 0.00005 0.00007 0.00003 -0.00027 0.00016 -0.00015 0.00178 0.00170 0.00177 0.00169 -0.00157 -0.00127 -0.00149 -0.00120 0.00007 -0.00003 0.00007 -0.00003 -0.00002 0.00011 -0.00005 0.00008 0.00008 0.00018 -0.00003 0.00007 -0.00009 -0.00021 0.00001 -0.00011 0.00000 0.00001 0.00018 0.00001 -0.00008 0.00004 -0.00002 -0.00003 -0.00014 0.00006 0.00003 0.00005 -0.00001 -0.00005 0.00001 -0.00006 0.00006 -0.00003 -0.00001 -0.00001 -0.00008 0.00001 0.00007 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00020 0.00006 0.00012 -0.00017 0.00025 -0.00044 0.00018 -0.00001 -0.00002 0.00003 -0.00001 0.00007 0.00000 -0.00006 -0.00009 0.00009 -0.00001 -0.00007 0.00012 -0.00005 -0.00004 -0.00006 0.00011 0.00013 -0.00010 -0.00004 0.00008 0.00006 -0.00014 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00010 0.00009 0.00001 0.00002 -0.00008 0.00000 0.00001 0.00004 0.00044 0.00067 -0.00051 -0.00052 -0.00054 -0.00011 -0.00004 0.00033 0.00017 0.00015 -0.00002 0.00016 0.00009 0.00036 0.00029 0.00194 0.00427 -0.00049 0.00003 -0.00001 0.00050 0.00011 -0.00004 0.00027 0.00011 0.00004 0.00009 -0.00013 -0.00007 -0.00019 -0.00017 -0.00003 -0.00001 -0.00018 -0.00011 -0.00034 -0.00027 -0.00001 0.00010 0.00006 0.00017 0.00001 -0.00016 -0.00006 -0.00023 -0.00009 0.00010 -0.00015 0.00004 0.00049 -0.00002 0.00046 -0.00005 -0.00030 -0.00048 0.00017 -0.00002 0.00007 0.00014 -0.00004 0.00003 -0.00005 -0.00010 0.00011 0.00007 0.00006 -0.00002 -0.00018 -0.00026 -0.00004 0.00000 0.00018 0.00022 -0.00005 0.00003 -0.00019 -0.00002 -0.00002 0.00000 -0.00006 0.00005 -0.00130 0.00005 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00008 0.00007 -0.00004 0.00003 -0.00002 -0.00010 0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00015 0.00039 0.00001 -0.00041 0.00116 -0.00226 0.00070 -0.00144 -0.00002 0.00011 -0.00009 0.00010 0.00001 -0.00011 -0.00022 0.00031 -0.00007 0.00002 0.00017 -0.00020 0.00000 -0.00001 0.00001 0.00007 -0.00008 -0.00001 0.00008 -0.00012 0.00004 0.00009 -0.00002 -0.00007 -0.00001 0.00018 -0.00018 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00007 -0.00006 -0.00001 0.00012 -0.00003 -0.00009 0.00002 0.00007 -0.00015 0.00002 0.00003 0.00001 0.00082 0.00116 -0.00132 -0.00139 -0.00135 0.00026 0.00035 0.00004 -0.00004 0.00011 0.00004 0.00099 0.00116 0.00092 0.00109 0.00782 0.01261 -0.00299 -0.00240 -0.00059 0.00000 -0.00086 -0.00104 -0.00079 -0.00096 0.00122 0.00115 0.00114 0.00107 -0.00064 -0.00061 -0.00047 -0.00044 0.00163 0.00171 0.00145 0.00154 0.00016 0.00027 -0.00002 0.00009 -0.00018 -0.00033 -0.00001 -0.00016 -0.00006 -0.00017 0.00000 -0.00011 0.00227 0.00168 0.00224 0.00165 -0.00187 -0.00176 -0.00132 -0.00121 0.00013 0.00011 0.00002 0.00000 -0.00008 0.00001 0.00006 0.00014 0.00014 0.00016 -0.00022 -0.00020 -0.00013 -0.00021 0.00019 0.00011 2.59654 2.79647 2.59385 1.88174 2.39447 2.57193 2.66907 1.99083 6.09691 2.51465 1.97566 2.15915 2.78668 2.74086 2.61474 2.82323 2.69613 2.70241 2.60063 2.06284 2.77847 2.07000 2.77200 2.06751 2.64637 2.07117 2.63687 2.06511 2.69506 2.69927 2.06502 2.06619 2.07424 2.08734 2.08747 2.08702 1.94323 2.29262 1.96428 2.02595 1.97176 0.00940 1.97391 2.89548 2.06650 2.14806 2.06816 2.09240 2.09579 2.09500 2.03382 2.16295 2.08443 2.11214 2.07880 2.09034 2.12694 2.08110 2.07513 2.18690 2.05702 2.03901 2.12455 2.12455 2.03387 2.10973 2.08815 2.08501 2.09173 2.11236 2.07652 2.18208 2.00669 2.09419 2.08259 2.08617 2.11442 2.10246 2.11593 2.06450 2.13396 1.98191 2.16726 1.82555 1.92930 1.92909 1.92148 1.92166 1.93404 -0.00478 -3.12366 -3.13641 1.07910 -1.06864 0.00113 -3.12987 2.97669 -0.19808 -0.13511 2.97330 2.72430 -0.48564 -0.44792 2.62531 3.12278 -1.35713 0.00335 -3.11328 -0.00660 -3.12323 -3.09759 0.04217 0.07564 -3.06779 3.12173 -0.08628 -0.05307 3.02210 -0.03074 3.11571 3.11269 -0.02405 -3.09267 0.05975 0.04709 -3.08367 3.12698 -0.04117 0.05050 -3.11765 -3.10912 -0.04536 -0.03774 3.02601 -0.01485 3.10350 -3.08959 0.02876 3.13068 -0.03564 -0.01575 3.10111 -3.10509 0.05859 0.05933 -3.06017 -0.02163 3.12079 -3.13671 0.00570 -0.00308 3.11166 -3.06843 0.04631 -3.13749 0.00326 -0.01968 3.12108 -3.13089 0.03678 0.03218 -3.08334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.008917 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908258e-07 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 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 21 21 21 17 21 20 34 20 8 10 22 6 13 30 7 9 11 12 20 15 16 14 23 13 24 14 25 18 26 19 27 18 19 28 29 31 32 33 1.3741 1.4798 1.3727 0.9958 1.2671 1.361 1.4124 1.0535 3.227 1.3307 1.0455 1.1426 1.4746 1.4504 1.3837 1.4939 1.4267 1.4301 1.3762 1.0916 1.4704 1.0954 1.4669 1.0941 1.4004 1.096 1.3954 1.0928 1.4262 1.4284 1.0928 1.0934 1.0976 1.1046 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 17 20 8 8 10 6 6 13 5 4 4 9 8 8 12 4 4 15 8 8 14 9 9 13 5 5 12 11 11 13 10 10 18 10 10 19 1 1 18 15 15 17 16 16 17 2 2 3 1 1 1 31 31 32 1 2 4 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 34 10 22 22 13 30 30 7 9 11 11 12 20 20 15 16 16 14 23 23 13 24 24 12 14 14 13 25 25 18 26 26 19 27 27 18 19 19 17 28 28 17 29 29 3 9 9 31 32 33 32 33 33 119.5793 111.3303 131.335 112.544 116.1015 112.9071 0.6684 113.0564 165.9818 118.403 123.069 118.5017 119.8798 120.0789 120.0412 116.542 123.9102 119.4331 121.0153 119.0964 119.7795 121.8647 119.2388 118.8959 125.296 117.863 116.8273 121.7233 121.7346 116.5297 120.8734 119.6432 119.4659 119.848 121.0192 118.9858 125.0235 114.9732 119.991 119.3255 119.5286 121.1459 120.4584 121.2368 118.2874 122.2598 113.5568 124.1804 104.5952 110.5367 110.5369 110.0919 110.1016 110.8118 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 17 17 17 34 34 10 10 22 22 8 8 22 22 13 30 6 6 30 30 4 4 11 11 4 4 9 9 8 8 20 20 8 8 12 12 4 4 16 16 4 4 15 15 8 8 23 23 9 9 24 24 5 5 12 12 10 10 26 26 10 10 27 27 1 1 19 19 1 1 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 20 20 8 8 8 8 10 10 10 10 6 6 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 31 32 33 3 9 9 11 9 11 15 16 15 16 7 7 12 14 12 14 12 20 12 20 14 23 14 23 13 24 13 24 2 3 2 3 18 26 18 26 19 27 19 27 13 25 13 25 5 14 5 14 11 25 11 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 -0.321 -179.0389 -179.6274 61.9077 -61.1511 0.0493 -179.3484 170.5493 -11.3471 -7.7478 170.3558 156.0346 -27.8915 -25.7168 150.3571 178.474 -78.4799 0.3635 -178.2404 -0.3442 -178.9481 -177.4293 2.4757 4.379 -175.7159 178.7918 -5.0094 -3.1064 173.0924 -1.7243 178.5523 178.3706 -1.3528 -177.2902 3.3254 2.6147 -176.7696 179.1536 -2.3743 2.8945 -178.6333 -178.129 -2.5799 -2.162 173.3871 -0.8479 177.8269 -177.021 1.6538 179.245 -2.138 -1.0306 177.5863 -177.8018 3.4579 3.475 -175.2653 -1.2468 178.8014 -179.7217 0.3266 -0.1721 178.2845 -175.8116 2.645 -179.7729 0.178 -1.1149 178.836 -179.3794 2.1192 1.8329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:21,15,16,14,18,19,11,12,10,13,17,9,8,20,7,4,5,6,2,3,1/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,18.2,20.1/rA:34OOO1NNN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.794826 0.000000 7.994996 2.243552 0.000000 5.571833 4.230125 2.701808 0.000000 9.886184 4.963983 6.074863 5.587153 0.000000 10.458879 5.842449 6.978148 6.415280 1.390555 0.000000 10.894736 6.849135 7.924382 7.212964 2.476147 1.121647 0.000000 6.442493 3.708783 2.945527 1.345368 4.244708 5.085823 5.918964 0.000000 7.861520 2.357961 2.412329 2.437331 3.726037 4.651974 5.613968 1.457076 0.000000 4.123798 5.678452 4.017456 1.449429 6.503516 7.247736 7.929628 2.468643 3.800140 0.000000 6.275127 4.841219 4.386869 2.444165 3.687419 4.381428 5.076086 1.451513 2.485517 2.921626 0.000000 8.842177 2.682076 3.617987 3.685681 2.472412 3.436529 4.470066 2.460849 1.379900 4.928729 2.823668 0.000000 8.699589 4.101626 4.843211 4.193259 1.402993 2.373777 3.370935 2.848549 2.438361 5.150115 2.431689 1.420516 0.000000 7.462715 4.996185 5.133144 3.679112 2.446230 3.093732 3.806097 2.452629 2.836777 4.279176 1.358493 2.468547 1.443007 0.000000 3.698622 6.465522 4.669578 2.455922 7.459995 8.026744 8.596152 3.482598 4.735834 1.403342 3.870995 5.875916 6.104025 5.194653 0.000000 3.594184 6.501711 4.967100 2.475892 6.783231 7.624820 8.307506 3.199567 4.542012 1.412198 3.285588 5.520632 5.539536 4.537784 2.454080 0.000000 1.360299 8.442632 6.660636 4.218366 8.732411 9.343579 9.843589 5.121438 6.527191 2.769886 5.070322 7.546531 7.491271 6.323194 2.412143 2.417503 0.000000 2.464841 7.839258 6.001561 3.733941 8.529434 9.051277 9.539565 4.719393 6.050689 2.417712 4.861859 7.139317 7.222332 6.156342 1.393215 2.826302 1.405830 0.000000 2.313269 7.858996 6.227373 3.737106 7.931894 8.685733 9.270088 4.503132 5.888993 2.413497 4.397959 6.838047 6.739761 5.601086 2.820418 1.382826 1.419337 2.463163 0.000000 8.434265 1.366728 1.215784 2.877444 4.941248 5.855957 6.834741 2.533070 1.473335 4.322065 3.839590 2.472344 3.786670 4.309902 5.121196 5.191433 7.081563 6.486309 6.531962 0.000000 1.453967 10.672550 8.795996 6.489926 10.924949 11.389601 11.755679 7.413636 8.811650 5.067597 7.289212 9.826070 9.717179 8.482340 4.277481 4.832157 2.420576 2.886890 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33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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1.26864 0.35462 0.28517 0.50850 1.13243 0.85924 0.96841 0.85364 1.14650 1.23423 1.03483 0.27514 0.36290 0.37647 1.15912 0.83105 0.82144 0.77601 0.96695 1.02922 1.11983 0.09006 0.22903 0.43730 1.15955 0.83060 0.86497 0.82505 0.99849 1.10685 0.88320 0.14365 0.27118 0.21258 1.15964 0.83042 0.90660 0.51352 0.97558 1.04498 0.95568 0.26915 0.09775 0.15451 1.16065 0.82927 0.98121 0.88366 0.75391 0.95386 0.92070 0.12778 0.13999 0.13484 1.17442 0.81385 0.76984 0.37229 0.87297 0.93349 0.75315 -0.05571 -0.08033 0.16788 1.17421 0.81391 0.74810 0.43848 0.91627 0.88890 0.84913 -0.13481 -0.04463 0.24276 1.17429 0.81410 0.75265 0.36537 0.81112 0.86061 0.92893 -0.02487 0.11701 -0.14698 1.17431 0.81404 0.75478 0.51376 0.96217 0.89670 0.78351 0.10375 0.07666 0.22297 1.17436 0.81391 0.75124 0.61561 0.96311 0.92015 0.73765 0.20454 0.06051 0.21300 1.17420 0.81414 0.74664 0.35852 0.79778 0.91173 0.91403 -0.12603 -0.24075 0.22765 1.17439 0.81400 0.75653 0.55245 0.91629 0.95231 0.74961 0.03467 0.15911 0.22496 1.17436 0.81401 0.75207 0.55728 0.89529 0.82592 0.90558 0.09330 0.21872 0.14124 1.17436 0.81402 0.75398 0.52405 0.91608 0.81516 0.90034 0.11463 0.18024 0.14426 1.17445 0.81400 0.78201 0.29448 0.79748 0.81121 0.93729 -0.01997 0.11961 -0.04620 1.17428 0.81412 0.74793 0.52022 0.91185 0.83670 0.90768 0.10324 0.18225 0.13691 1.17433 0.81406 0.75228 0.54876 0.89384 0.83451 0.90684 0.05975 0.20693 0.14768 1.17449 0.81384 0.80522 0.16832 0.81825 0.92711 0.75290 0.08102 0.13076 0.15597 1.17433 0.81427 0.75258 0.69111 0.82439 0.98564 0.84076 0.13375 0.19628 0.12479 0.45813 0.15320 0.50626 0.20119 0.50318 0.20786 0.51022 0.23046 0.51299 0.22536 0.51432 0.21702 0.51444 0.21995 0.50888 0.21408 0.46832 0.15327 0.51039 0.22757 0.51496 0.24912 0.51566 0.25252 0.45597 0.12843 -8.0622 1.7489 1.7706 8.4376 -12.5922 -98.3018 -113.5665 -1.3626 9.1874 1.4516 62.2280 -23.4817 -38.7463 -1.3626 9.1874 1.4516 -126.9498 -26.8160 -23.4302 -86.6726 89.9836 59.6484 5.3737 7.7191 -3.1905 -4.2877 -5091.7783 -1792.2408 -453.7713 -203.4232 534.1805 30.1389 -74.1998 135.0652 -105.4029 -1478.2366 -1443.4987 -443.5370 45.0732 61.0746 -51.9969 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 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:21,14,15,16,18,19,11,12,13,10,17,9,8,20,5,4,2,3,1;6,7/E:(3,4)(5,6);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1;1.1,2.1/rA:34OOO1NN2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.751478 0.000000 7.747423 2.312299 0.000000 5.612677 4.233801 2.633444 0.000000 10.289822 5.059793 6.131747 5.583430 0.000000 12.870808 4.925650 6.933667 7.554483 3.227036 0.000000 13.959028 5.594363 7.742710 8.581334 4.344397 1.142563 0.000000 6.619487 3.762574 2.954449 1.361005 4.223094 6.328316 7.393780 0.000000 7.984585 2.399043 2.442217 2.436436 3.732526 5.162400 6.161030 1.474639 0.000000 4.201269 5.612693 3.811403 1.412442 6.607621 8.841593 9.895823 2.527169 3.806987 0.000000 6.664783 4.911993 4.395980 2.471901 3.662795 6.372589 7.500784 1.450418 2.513865 3.097319 0.000000 9.072332 2.736495 3.666333 3.694037 2.488698 3.866539 4.920436 2.474279 1.383660 4.983834 2.858615 0.000000 9.113272 4.205471 4.932313 4.255011 1.330667 3.940470 5.080737 2.894925 2.494899 5.313169 2.483689 1.470357 0.000000 7.939628 5.077909 5.168559 3.715384 2.397312 5.378881 6.521310 2.460598 2.866343 4.465932 1.376174 2.502131 1.466926 0.000000 3.730728 6.261660 4.143548 2.414825 7.880640 9.952229 10.969857 3.708482 4.811783 1.426694 4.411269 6.093349 6.567894 5.778136 0.000000 3.656528 6.592064 5.028471 2.508763 6.706723 9.250526 10.344184 3.158460 4.559182 1.430078 3.155395 5.514974 5.517932 4.434507 2.466941 0.000000 1.374059 8.386098 6.404634 4.241155 9.073905 11.564678 12.643338 5.279497 6.625775 2.831199 5.434384 7.741781 7.858700 6.753374 2.439570 2.451123 0.000000 2.484220 7.646519 5.505987 3.713136 9.016949 11.252305 12.290449 4.942818 6.144411 2.459082 5.419690 7.385812 7.732134 6.792501 1.400412 2.849059 1.426176 0.000000 2.363385 7.909555 6.189224 3.762655 8.003789 10.628652 11.727362 4.533931 5.938594 2.445091 4.448364 6.907145 6.854386 5.685646 2.826203 1.395365 1.428385 2.472011 0.000000 8.391444 1.372710 1.267113 2.872875 4.981654 5.674616 6.508824 2.571909 1.493946 4.247131 3.883622 2.493206 3.862100 4.359330 4.908906 5.275879 7.023274 6.294803 6.574845 0.000000 1.479814 10.543896 8.398339 6.530150 11.506798 13.979418 15.048140 7.659926 8.959761 5.161455 7.850124 10.132050 10.289251 9.166129 4.324244 4.914661 2.466845 2.925467 3.741155 9.192600 0.000000 6.120541 3.684924 1.717905 1.053476 6.059147 7.621053 8.574491 2.015329 2.492179 2.100977 3.360153 3.870577 4.739914 4.473137 2.581810 3.377022 4.758030 3.964985 4.512067 2.330009 6.867798 0.000000 5.856048 5.888263 5.070197 2.731792 4.535651 7.401431 8.536700 2.198909 3.500339 2.834061 1.091619 3.948039 3.471337 2.139560 4.104129 2.561709 4.714753 4.889875 3.683274 4.759880 7.083027 3.748961 0.000000 10.065010 2.348256 3.953276 4.576284 2.771505 3.062254 4.022667 3.468747 2.143603 5.924995 3.953872 1.095390 2.217745 3.496640 6.953449 6.532587 8.720542 8.286544 7.927578 2.688001 11.085448 4.563556 5.042963 0.000000 8.252852 6.130543 6.248356 4.627600 2.585878 5.791870 6.920029 3.465157 3.958046 5.178542 2.162123 3.478504 2.186922 1.094085 6.491046 4.916666 7.170901 7.372950 6.026894 5.450211 9.531692 5.462829 2.494018 4.382506 0.000000 4.635781 5.860308 3.633604 2.618865 8.094709 9.888274 10.852698 3.918156 4.761378 2.187117 4.855031 6.100949 6.770719 6.165888 1.096013 3.459465 3.433504 2.161578 3.922183 4.570757 4.988708 2.368296 4.729909 6.848909 6.971985 0.000000 4.511883 6.481560 5.254980 2.791592 5.981270 8.630141 9.733956 2.982791 4.326888 2.202295 2.664528 5.068083 4.882628 3.766728 3.462996 1.092821 3.434353 3.939419 2.149233 5.257753 5.860678 3.749975 2.129067 6.100177 4.168004 4.371664 0.000000 2.786448 8.270788 6.037523 4.574021 9.973944 12.105102 13.119019 5.850800 6.963403 3.444760 6.410826 8.248001 8.676605 7.782357 2.159568 3.941785 2.200055 1.092761 3.469548 6.953423 2.633137 4.649578 5.904630 9.101475 8.380244 2.478131 5.031888 0.000000 2.542749 8.729399 7.135323 4.673669 8.357121 11.111106 12.220464 5.271808 6.678655 3.446966 4.962236 7.522617 7.304933 6.063235 3.918384 2.173677 2.171633 3.449616 1.093380 7.428435 4.021724 5.483603 4.120711 8.560110 6.245381 5.014285 2.492411 4.358806 0.000000 11.089510 4.786734 6.224710 6.107987 1.045470 2.181671 3.301612 4.771710 3.973832 7.251336 4.467565 2.600617 1.988305 3.314489 8.475348 7.473181 9.834880 9.681989 8.810252 4.995597 12.270774 6.433215 5.421257 2.442045 3.621123 8.587729 6.783475 10.606386 9.214615 0.000000 2.052623 11.568869 9.450131 7.508917 12.314541 14.879694 15.961507 8.587774 9.922901 6.116114 8.673550 11.056008 11.132453 9.952206 5.376906 5.701296 3.320023 3.986759 4.413366 10.214601 1.097637 7.898885 7.845673 12.031645 10.238377 6.078351 6.561956 3.728327 4.446808 13.114456 0.000000 2.134663 10.347402 8.138660 6.537176 11.758196 14.055965 15.092633 7.760462 8.962870 5.234051 8.133941 10.202277 10.501048 9.482704 4.265236 5.156191 2.795318 2.923322 4.110964 9.031455 1.104580 6.728180 7.478235 11.097831 9.951642 4.801208 6.129526 2.442684 4.505620 12.458537 1.804968 0.000000 2.134720 10.513550 8.355253 6.530467 11.501057 13.964118 15.030716 7.653257 8.941103 5.219595 7.844598 10.115836 10.280573 9.158362 4.259552 5.154898 2.790218 2.917202 4.117448 9.161547 1.104652 6.839711 7.071032 11.065202 9.520701 4.793817 6.154384 2.436814 4.534424 12.262565 1.805134 1.818629 0.000000 10.120572 0.995783 2.415547 4.770363 6.041732 5.640726 6.178447 4.526509 3.273269 6.087195 5.774045 3.730560 5.200093 6.036250 6.552727 7.164454 8.770990 7.919378 8.422843 1.967317 10.806827 4.044191 6.700917 3.301862 7.099327 6.022308 7.155524 8.440792 9.290728 5.721499 11.852790 10.521477 10.768824 0.000000 0.7776355 0.1085460 0.0963837 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= 224 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9361 LenP2D= 29915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 218 218 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -983.989824426879 -981.478317559485 2.511506867394 -983.718598185518 -2.240280626033 -982.776454706515 0.942143479003 -984.332647296588 -1.556192590073 -984.344091900340 -0.011444603751 -984.373898087981 -0.029806187641 -984.388446941080 -0.014548853099 -984.389420007813 -0.000973066733 -984.389701981263 -0.000281973450 -984.389764983823 -0.000063002560 -984.389771051800 -0.000006067977 -984.389775599871 -0.000004548072 -984.389976779287 -0.000201179415 -984.389976715793 0.000000063494 -984.389976912621 -0.000000196827 -984.389977254840 -0.000000342219 -984.389977320065 -0.000000065225 -984.389977320136 -0.000000000071 -984.389977325802 -0.000000005666 -984.389977326293 -0.000000000492 -984.389977326333 -0.000000000040 -984.389977326344 -0.000000000010 -984.389977326 23 9.807174499998e+02 -5.319865076376e+03 1.834244968426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17190492e+00 6.88076699e-01 6.96602559e-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 28 29 30 31 32 33 34 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008451983 0.006186569 -0.004261663 -0.025469438 -0.016394371 -0.000357571 0.063818656 -0.031256561 -0.000832699 0.025266871 -0.010321236 0.000706411 -0.007669340 -0.022252133 -0.012697241 -0.004180868 -0.084751724 -0.060152716 -0.017737745 0.094929630 0.073380063 -0.018326790 0.003078485 -0.001080859 0.019997919 -0.001538189 -0.000589174 -0.010616315 -0.006275509 -0.000129212 0.030280332 -0.012940354 0.001981160 -0.027786284 0.015916968 -0.000535519 0.035909027 -0.004666319 -0.006915791 -0.031428716 0.007825010 0.000566720 -0.006205689 -0.006747965 0.002521096 -0.010488423 -0.001326543 -0.002596973 -0.007501570 0.003380373 -0.011923185 0.009813099 0.001417945 0.005316713 0.004874748 0.003117565 -0.001002612 -0.042010058 0.025205142 0.000324957 0.008332611 0.009160226 -0.010627961 -0.011576515 0.010156745 0.002655347 -0.002926765 -0.001239709 -0.000471549 0.003684940 0.000018125 -0.000493601 0.001769186 0.001002946 -0.000916894 -0.001696749 -0.000974679 0.000631077 -0.001688644 -0.001008709 -0.001488375 0.001874480 -0.000041491 0.002562526 0.001278747 0.000260207 0.000115127 0.002919677 0.014409932 0.006514547 0.003851508 -0.001875639 0.007371320 0.003492146 -0.005895673 0.003916121 -0.000027405 0.001698882 0.008205466 0.001721383 0.011742055 0.000304942 0.094929630 0.020449932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.477089225108 -984.477729357879 -0.000640132771 -984.477738838470 -0.000009480591 -984.477675959146 0.000062879324 -984.477741879882 -0.000065920736 -984.477751131027 -0.000009251145 -984.477706988787 0.000044142241 -984.477707292386 -0.000000303600 -984.477706755455 0.000000536932 -984.477707210062 -0.000000454607 -984.477707344405 -0.000000134342 -984.477707345667 -0.000000001263 -984.477707346013 -0.000000000345 -984.477707346060 -0.000000000047 -984.477707346063 -0.000000000004 -984.477707346065 -0.000000000002 -984.477707346 16 9.798685806116e+02 -5.208305371664e+03 1.778683939859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.956641 -18.931346 -18.919604 -14.219407 -14.215264 -14.214470 -14.132821 -10.194586 -10.136360 -10.111543 -10.101026 -10.096978 -10.096008 -10.080283 -10.066261 -10.063992 -10.062876 -10.058451 -10.056208 -10.048787 -10.045323 -1.170001 -1.155226 -1.108617 -1.090644 -1.052431 -0.976006 -0.930939 -0.907849 -0.861995 -0.838393 -0.826748 -0.794044 -0.765811 -0.752496 -0.724611 -0.704774 -0.689101 -0.675546 -0.639746 -0.634222 -0.610899 -0.603902 -0.599165 -0.586992 -0.571384 -0.560997 -0.556693 -0.548962 -0.540896 -0.537620 -0.534687 -0.521973 -0.520397 -0.517623 -0.517302 -0.509969 -0.498700 -0.493215 -0.485792 -0.480531 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13234 0.85932 0.95039 0.89823 0.97492 1.22583 1.22349 0.14420 0.40967 0.40368 1.13231 0.85942 0.95247 0.88676 1.14376 1.06361 1.25234 0.35456 0.27574 0.48415 1.13251 0.85918 0.96956 0.88066 1.09393 1.23903 1.04890 0.25895 0.40680 0.39053 1.15920 0.83095 0.83302 0.78102 0.98437 1.06307 1.05109 0.07469 0.25365 0.40249 1.15998 0.83008 0.90710 0.84534 0.94621 1.15123 0.74640 0.07125 0.30383 0.26908 1.16050 0.82971 0.96563 0.87299 1.03391 0.85335 0.80749 0.02893 0.18875 0.22337 1.16066 0.82948 0.97526 0.93753 1.02925 0.82948 0.77907 0.08769 0.17053 0.19068 1.17441 0.81390 0.76737 0.39271 0.85396 0.92769 0.77257 -0.06393 -0.12379 0.15805 1.17429 0.81389 0.75077 0.47325 0.92344 0.87567 0.82499 -0.12639 -0.04847 0.23156 1.17432 0.81415 0.76080 0.33507 0.81462 0.88940 0.88559 -0.07430 -0.00526 -0.03466 1.17434 0.81404 0.75513 0.52789 0.96662 0.88807 0.77905 0.13126 0.03341 0.23848 1.17446 0.81378 0.76180 0.63288 0.96117 0.92478 0.68938 0.13315 0.07039 0.17559 1.17445 0.81397 0.77691 0.35297 0.90421 0.89507 0.76457 -0.04244 0.07198 0.20470 1.17448 0.81392 0.76670 0.58462 0.91282 0.96639 0.69598 0.01931 0.15170 0.18560 1.17438 0.81402 0.75317 0.59000 0.91476 0.85440 0.84218 0.08875 0.18698 0.17862 1.17436 0.81406 0.75499 0.54094 0.94536 0.82959 0.84626 0.11624 0.15228 0.14364 1.17450 0.81400 0.78453 0.31662 0.80057 0.85431 0.86284 -0.06297 0.05471 0.06073 1.17432 0.81412 0.75088 0.53363 0.93590 0.84839 0.85050 0.07569 0.14907 0.17135 1.17436 0.81406 0.75421 0.57088 0.90571 0.85378 0.86087 0.02844 0.19047 0.17739 1.17460 0.81385 0.80514 0.21961 0.80755 0.89952 0.74190 0.06160 0.12248 0.15550 1.17436 0.81429 0.75205 0.70342 0.77834 0.94345 0.91153 0.11811 0.17763 0.15817 0.45631 0.15156 0.51043 0.19928 0.50408 0.19179 0.50496 0.20193 0.51027 0.22626 0.51277 0.20654 0.51073 0.21623 0.50627 0.20957 0.49312 0.24754 0.50911 0.21503 0.50923 0.24710 0.50929 0.24776 0.46000 0.11608 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 31 32 33 34 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.222066 -0.405112 -0.280053 -0.433547 -0.230488 0.035370 0.010352 0.327051 0.107013 0.440271 -0.308293 -0.337384 0.083619 -0.271535 -0.397274 -0.317727 0.340157 -0.303844 -0.330181 0.198265 -0.531346 0.392126 0.290288 0.304128 0.293112 0.263462 0.280686 0.273043 0.284162 0.259337 0.275866 0.243673 0.242952 0.423920 1.00000 1.36392295e+00 -1.03115230e+00 6.52315909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4667 -2.6209 1.6580 4.6515 -21.2984 -103.5193 -115.8692 12.5752 3.9126 -6.6640 58.9305 -23.2903 -35.6402 12.5752 3.9126 -6.6640 302.9145 -28.4915 -18.6444 -26.4926 -40.4860 46.6922 6.3212 4.1508 5.4044 -3.0871 -7080.5843 -1216.0397 -343.1159 -235.0578 300.1473 -85.4962 145.4095 24.5235 200.2779 -2081.1713 -1878.8221 -285.9818 36.9686 -59.8141 -86.8698 0 -984.4777073 2.418E-9 6.88E-5 43.813396,-17.3157723,-26.4976237,9.3493785,2.9089134,-4.9545129 C01 [X(C14H13N4O3)] 1.4349205 -0.8077887 0.5322804 @ -0.000020021 0.000028642 0.000025708 0.000008351 0.000011643 -0.000011999 -0.000030499 0.000026692 -0.000001145 -0.000012794 0.000037890 0.000019449 0.000181701 -0.000295379 0.000046301 0.000051097 -0.000151575 0.000001185 0.000047609 0.000024791 0.000003355 0.000006148 -0.000000708 -0.000017395 -0.000002789 0.000030473 0.000021875 -0.000026488 -0.000001105 -0.000037797 0.000016587 -0.000023853 0.000018069 -0.000002898 0.000033804 0.000014351 0.000067885 -0.000027174 -0.000004164 -0.000010987 -0.000011344 0.000000903 0.000014502 -0.000006548 0.000000659 -0.000015028 -0.000008538 0.000023307 0.000010117 0.000007306 0.000009461 0.000002928 0.000000765 -0.000004775 0.000003864 -0.000009448 -0.000015357 0.000023653 -0.000052008 -0.000006374 0.000011318 -0.000030756 -0.000016810 0.000032325 -0.000013543 -0.000001327 -0.000011375 0.000009995 -0.000007860 0.000001849 -0.000012735 -0.000023944 -0.000000873 -0.000002495 -0.000002647 0.000003690 -0.000003765 -0.000007006 0.000011936 0.000005696 -0.000004214 0.000003114 -0.000002656 -0.000008084 -0.000005735 0.000005540 0.000003063 -0.000359181 0.000418966 0.000004989 0.000003348 0.000000268 -0.000007837 0.000001134 0.000006628 0.000000054 -0.000005742 0.000006777 -0.000011451 0.000001254 -0.000002248 -0.000002542 272.17479999999983 AuxInfo=1/0/N:21,14,15,16,18,19,11,12,13,10,17,9,8,20,5,4,2,3,1;6,7/E:(3,4)(5,6);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1;1.1,2.1/rA:34OOO1NN2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000093951 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 1 1 AuxInfo=1/0/N:21,14,15,16,18,19,11,12,13,10,17,9,8,20,5,4,2,3,1;6,7/E:(3,4)(5,6);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1;1.1,2.1/rA:34OOO1NN2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25102.inp" -scrdir="/scratch/" chk=000093951-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 000093951 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000431 0.000074 0.150955 0.029466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.462858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.2751675376 236 556 236 74 74 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 34 34 34 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 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:21,14,15,16,18,19,11,12,13,10,17,9,8,20,5,4,2,3,1;6,7/E:(3,4)(5,6);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1;1.1,2.1/rA:34OOO1NN2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.751478 0.000000 7.747422 2.312299 0.000000 5.612677 4.233801 2.633443 0.000000 10.289821 5.059794 6.131747 5.583430 0.000000 12.870807 4.925651 6.933667 7.554483 3.227036 0.000000 13.959027 5.594363 7.742710 8.581333 4.344397 1.142563 0.000000 6.619487 3.762574 2.954448 1.361004 4.223094 6.328316 7.393780 0.000000 7.984585 2.399044 2.442217 2.436437 3.732525 5.162399 6.161030 1.474639 0.000000 4.201269 5.612692 3.811402 1.412441 6.607620 8.841593 9.895822 2.527168 3.806987 0.000000 6.664782 4.911993 4.395979 2.471901 3.662795 6.372589 7.500784 1.450418 2.513864 3.097318 0.000000 9.072332 2.736496 3.666333 3.694037 2.488698 3.866539 4.920436 2.474279 1.383660 4.983834 2.858614 0.000000 9.113272 4.205472 4.932313 4.255011 1.330667 3.940470 5.080737 2.894926 2.494899 5.313168 2.483689 1.470357 0.000000 7.939628 5.077910 5.168559 3.715384 2.397312 5.378880 6.521310 2.460599 2.866343 4.465932 1.376174 2.502130 1.466926 0.000000 3.730728 6.261660 4.143548 2.414825 7.880640 9.952229 10.969857 3.708482 4.811784 1.426695 4.411269 6.093349 6.567895 5.778137 0.000000 3.656528 6.592064 5.028470 2.508763 6.706723 9.250526 10.344185 3.158460 4.559183 1.430077 3.155396 5.514974 5.517933 4.434507 2.466941 0.000000 1.374058 8.386098 6.404633 4.241155 9.073905 11.564678 12.643337 5.279496 6.625775 2.831200 5.434384 7.741781 7.858700 6.753374 2.439570 2.451122 0.000000 2.484220 7.646518 5.505986 3.713135 9.016949 11.252304 12.290449 4.942817 6.144411 2.459083 5.419690 7.385811 7.732134 6.792501 1.400411 2.849058 1.426176 0.000000 2.363385 7.909554 6.189223 3.762654 8.003789 10.628651 11.727361 4.533930 5.938593 2.445091 4.448364 6.907144 6.854385 5.685646 2.826203 1.395365 1.428385 2.472011 0.000000 8.391444 1.372710 1.267113 2.872876 4.981654 5.674616 6.508823 2.571909 1.493947 4.247131 3.883622 2.493207 3.862101 4.359330 4.908907 5.275880 7.023274 6.294803 6.574845 0.000000 1.479814 10.543896 8.398338 6.530150 11.506798 13.979417 15.048139 7.659926 8.959761 5.161455 7.850124 10.132050 10.289251 9.166129 4.324243 4.914660 2.466845 2.925467 3.741155 9.192600 0.000000 6.120541 3.684924 1.717904 1.053476 6.059146 7.621053 8.574490 2.015328 2.492179 2.100978 3.360153 3.870577 4.739914 4.473137 2.581811 3.377022 4.758030 3.964985 4.512067 2.330009 6.867798 0.000000 5.856048 5.888263 5.070197 2.731792 4.535651 7.401430 8.536699 2.198909 3.500339 2.834060 1.091618 3.948038 3.471337 2.139560 4.104129 2.561709 4.714753 4.889875 3.683274 4.759880 7.083027 3.748960 0.000000 10.065009 2.348256 3.953276 4.576284 2.771505 3.062254 4.022667 3.468747 2.143603 5.924995 3.953872 1.095391 2.217745 3.496641 6.953449 6.532587 8.720542 8.286543 7.927578 2.688001 11.085448 4.563555 5.042962 0.000000 8.252852 6.130543 6.248355 4.627600 2.585878 5.791869 6.920028 3.465157 3.958046 5.178542 2.162123 3.478503 2.186921 1.094084 6.491047 4.916667 7.170901 7.372950 6.026894 5.450211 9.531692 5.462829 2.494018 4.382506 0.000000 4.635781 5.860308 3.633604 2.618865 8.094709 9.888273 10.852697 3.918156 4.761378 2.187118 4.855031 6.100949 6.770719 6.165888 1.096013 3.459465 3.433504 2.161578 3.922183 4.570757 4.988708 2.368296 4.729909 6.848909 6.971985 0.000000 4.511883 6.481560 5.254979 2.791592 5.981271 8.630141 9.733956 2.982791 4.326888 2.202294 2.664528 5.068083 4.882628 3.766729 3.462996 1.092821 3.434353 3.939419 2.149232 5.257753 5.860678 3.749975 2.129068 6.100177 4.168005 4.371664 0.000000 2.786449 8.270788 6.037522 4.574021 9.973944 12.105102 13.119018 5.850800 6.963403 3.444761 6.410826 8.248000 8.676604 7.782357 2.159568 3.941784 2.200056 1.092761 3.469548 6.953423 2.633138 4.649579 5.904630 9.101475 8.380244 2.478131 5.031888 0.000000 2.542749 8.729399 7.135323 4.673669 8.357121 11.111106 12.220464 5.271808 6.678655 3.446967 4.962237 7.522617 7.304933 6.063235 3.918384 2.173677 2.171633 3.449617 1.093380 7.428436 4.021724 5.483603 4.120711 8.560111 6.245382 5.014286 2.492411 4.358806 0.000000 11.089510 4.786735 6.224711 6.107988 1.045470 2.181671 3.301612 4.771711 3.973832 7.251336 4.467565 2.600617 1.988305 3.314489 8.475349 7.473182 9.834880 9.681989 8.810252 4.995598 12.270774 6.433216 5.421257 2.442046 3.621123 8.587729 6.783476 10.606386 9.214616 0.000000 2.052624 11.568869 9.450131 7.508918 12.314541 14.879694 15.961507 8.587774 9.922902 6.116114 8.673551 11.056008 11.132453 9.952206 5.376905 5.701296 3.320023 3.986760 4.413366 10.214602 1.097638 7.898886 7.845674 12.031645 10.238378 6.078352 6.561956 3.728327 4.446808 13.114456 0.000000 2.134663 10.347402 8.138659 6.537176 11.758195 14.055964 15.092632 7.760461 8.962869 5.234051 8.133941 10.202277 10.501047 9.482704 4.265236 5.156190 2.795318 2.923322 4.110964 9.031455 1.104580 6.728180 7.478235 11.097830 9.951641 4.801208 6.129525 2.442684 4.505619 12.458537 1.804968 0.000000 2.134720 10.513550 8.355252 6.530467 11.501057 13.964118 15.030716 7.653256 8.941103 5.219596 7.844598 10.115837 10.280573 9.158362 4.259552 5.154897 2.790218 2.917203 4.117448 9.161547 1.104652 6.839711 7.071032 11.065203 9.520702 4.793818 6.154384 2.436814 4.534424 12.262566 1.805134 1.818629 0.000000 10.120572 0.995782 2.415548 4.770363 6.041732 5.640726 6.178446 4.526510 3.273270 6.087195 5.774045 3.730561 5.200093 6.036250 6.552727 7.164455 8.770990 7.919378 8.422843 1.967317 10.806828 4.044191 6.700917 3.301862 7.099327 6.022308 7.155525 8.440793 9.290729 5.721500 11.852791 10.521477 10.768825 0.000000 C14H13N4O3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:21,14,15,16,18,19,11,12,13,10,17,9,8,20,5,4,2,3,1;6,7/E:(3,4)(5,6);(1,2)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1;1.1,2.1/rA:34OOO1NN2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s8;s4;s8;s9;s5s12;s11s13;s10;s10;s1;s15s17;s16s17;s2s3s9;s1;s4;s11;s12;s14;s15;s16;s18;s19;s5;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7776355 0.1085460 0.0963837 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= 11628 NPrTT= 60511 LenC2= 9361 LenP2D= 29915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 218 218 218 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -984.195581096998 -984.189540146289 0.006040950709 -983.627422917904 0.562117228385 -984.205590146940 -0.578167229036 -984.326878576990 -0.121288430050 -984.357715771266 -0.030837194277 -984.426959524167 -0.069243752901 -984.470315646374 -0.043356122208 -984.474629231776 -0.004313585401 -984.477198674766 -0.002569442990 -984.477561444547 -0.000362769781 -984.477629627832 -0.000068183285 -984.477640934712 -0.000011306880 -984.477695123606 -0.000054188894 -984.477685890049 0.000009233557 -984.477695356915 -0.000009466866 -984.477695542877 -0.000000185961 -984.477695950465 -0.000000407588 -984.477696010501 -0.000000060036 -984.477696016188 -0.000000005687 -984.477696016298 -0.000000000110 -984.477696016368 -0.000000000070 -984.477696016375 -0.000000000007 -984.477696016 23 9.798686584970e+02 -5.208305546911e+03 1.778684024860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728788. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.29D+04 1.11D+02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 3.37D+03 1.03D+01. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.65D+01 9.04D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.93D-02 2.06D-02. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 6.02D-06 2.50D-04. 20 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.23D-10 2.60D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.51D-14 1.40D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.00D-09 XBig12= 1.93D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 581.631 44.663 186.995 6.916 -5.609 85.001 2448.673 439.178 475.807 75.626 -9.411 139.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2526.300S Thu Oct 5 03:38:12 2017 -18.95664 -18.93134 -18.91961 -14.21940 -14.21526 -14.21447 -14.13282 -10.19459 -10.13636 -10.11154 -10.10102 -10.09698 -10.09601 -10.08028 -10.06626 -10.06399 -10.06288 -10.05845 -10.05621 -10.04878 -10.04532 -1.17000 -1.15522 -1.10862 -1.09064 -1.05243 -0.97600 -0.93094 -0.90785 -0.86199 -0.83839 -0.82675 -0.79404 -0.76581 -0.75250 -0.72461 -0.70477 -0.68910 -0.67554 -0.63974 -0.63422 -0.61090 -0.60390 -0.59916 -0.58699 -0.57138 -0.56100 -0.55669 -0.54896 -0.54090 -0.53762 -0.53469 -0.52197 -0.52040 -0.51762 -0.51730 -0.50997 -0.49870 -0.49322 -0.48579 -0.48053 -0.46696 -0.46509 -0.45633 -0.45304 -0.42663 -0.42172 -0.40747 -0.39937 -0.39006 -0.38403 -0.37302 -0.34395 -0.32798 -0.28744 -0.23570 -0.18902 -0.18813 -0.18173 -0.18000 -0.15356 -0.13637 -0.09062 -0.07652 -0.05319 -0.04758 -0.04050 -0.03290 -0.02368 -0.01652 -0.01001 0.01361 0.01510 0.01998 0.02447 0.02569 0.03069 0.04232 0.04561 0.05491 0.06138 0.06456 0.07789 0.08212 0.09050 0.09786 0.10733 0.12144 0.12456 0.12794 0.12991 0.14384 0.15298 0.15764 0.16345 0.17246 0.17488 0.17982 0.18187 0.19764 0.20179 0.20736 0.21260 0.21444 0.22268 0.22581 0.23138 0.23264 0.23912 0.24546 0.24696 0.25311 0.25862 0.26681 0.27669 0.27853 0.28091 0.28786 0.29289 0.29394 0.29788 0.30389 0.31187 0.31818 0.32367 0.33172 0.34264 0.35416 0.36601 0.37630 0.38147 0.38580 0.40485 0.41294 0.43224 0.44024 0.45507 0.46046 0.46787 0.47086 0.47668 0.47880 0.49134 0.49812 0.51351 0.52284 0.52937 0.54042 0.54514 0.55449 0.58424 0.59641 0.61978 0.63170 0.65822 0.65941 0.66151 0.67973 0.69846 0.73399 0.74909 0.78319 0.78864 0.80069 0.80636 0.81270 0.81716 0.83506 0.84799 0.87923 0.90115 0.90677 0.93550 0.94202 0.94302 0.96936 0.97990 1.02017 1.02364 1.03624 1.07065 1.09160 1.10485 1.15587 1.16934 1.20111 1.21421 1.26146 1.31879 1.32745 1.35415 1.38606 1.49261 1.57673 1.66202 22.10552 22.16553 22.34136 22.38919 22.39872 22.41625 22.42419 22.43628 22.47112 22.49054 22.55728 22.56923 22.60950 22.62852 30.90396 31.36194 31.40455 31.43828 41.32122 41.39422 41.42246 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 31 32 33 34 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.222116 -0.405111 -0.280023 -0.433601 -0.230456 0.035371 0.010349 0.327104 0.106961 0.440445 -0.308346 -0.337346 0.083509 -0.271550 -0.397339 -0.317889 0.340394 -0.304040 -0.330105 0.198238 -0.531347 0.392117 0.290323 0.304150 0.293122 0.263466 0.280767 0.273054 0.284145 0.259351 0.275864 0.243658 0.242956 0.423926 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.222116 0.018816 -0.280023 -0.041484 0.028895 0.035371 0.010349 0.327104 0.106961 0.440445 -0.018023 -0.033196 0.083509 0.021571 -0.133873 -0.037122 0.340394 -0.030986 -0.045960 0.198238 0.231130 1.00000 1.36321800e+00 1.04341754e+00 -2.21219250e-01 5.81631367e+02 4.46632218e+01 1.86994521e+02 6.91632818e+00 -5.60899243e+00 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