Gaussian 09 GINC-KIMIK2063 CBGUSER 000210836 EM64L-G09RevD.01 20-Nov-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 176.13049999999993 0 1 AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13558.inp" -scrdir="/scratch/" chk=000210836.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 6 14 28 14 29 30 5 6 15 16 7 8 17 18 9 19 10 20 11 12 11 13 21 22 23 24 25 26 27 1.2211 1.4871 1.4197 1.0248 1.4188 1.0083 1.0145 1.5042 1.539 1.1096 1.1116 1.402 1.4006 1.117 1.1134 1.4022 1.0872 1.4034 1.0861 1.4028 1.495 1.4018 1.495 1.0863 1.1004 1.0977 1.0985 1.0979 1.1005 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 14 29 5 5 5 6 6 15 4 4 7 2 2 2 4 4 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 9 9 9 22 22 23 10 10 10 25 25 26 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 28 28 29 30 30 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 9 19 19 10 20 20 11 12 12 11 13 13 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 3 3 116.5699 113.1195 117.5575 120.1444 115.26 113.3025 111.7554 110.4686 110.9351 109.2217 109.5842 104.6263 119.8593 120.0238 120.1096 113.1309 108.8255 106.9962 109.5783 110.6142 107.5092 119.9804 120.0199 119.9923 119.9806 120.068 119.9508 119.9083 120.3736 119.7169 119.9076 120.015 120.0733 120.1125 119.8788 120.0077 110.6872 112.8073 111.7891 106.9551 107.1176 107.1797 112.4093 110.4865 112.3801 107.1146 107.0376 107.1102 123.5917 120.8009 115.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 28 28 28 6 6 28 28 29 29 30 30 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 12 12 7 7 7 11 11 11 8 8 13 13 8 8 8 11 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 4 17 18 4 17 18 1 3 1 3 1 2 1 2 7 8 7 8 7 8 2 17 18 2 17 18 2 17 18 9 19 9 19 10 20 10 20 11 12 11 12 11 13 11 13 10 21 10 21 22 23 24 22 23 24 9 21 9 21 25 26 27 25 26 27 83.0777 -38.9694 -154.8557 -57.8137 -179.8608 64.2529 16.3232 -165.002 155.4511 -25.8741 155.2777 -23.4372 14.0333 -164.6816 -95.7509 83.2652 142.4248 -38.5591 26.8698 -154.1141 62.9649 -175.4103 -57.0543 -174.4956 -52.8708 65.4852 -60.4235 61.2013 179.5573 179.3891 -1.5989 0.3739 179.3859 -179.2761 1.0113 -0.2624 -179.975 -0.329 179.2793 -179.3413 0.2671 0.1065 -179.1648 179.8195 0.5482 0.1737 179.8159 -179.4372 0.205 -108.0276 11.7709 132.6464 71.5815 -168.6201 -47.7445 -0.0624 -179.7041 179.2085 -0.4333 -29.859 89.7368 -150.6924 150.871 -89.5332 30.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6295 LenP2D= 21038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.37D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00284 0.00361 0.00710 0.00818 0.00835 0.01061 0.01473 0.01484 0.01511 0.01571 0.01579 0.02055 0.02058 0.02060 0.02063 0.02074 0.02092 0.04118 0.04311 0.05321 0.05443 0.06213 0.07142 0.07143 0.07255 0.07260 0.09237 0.09398 0.12630 0.12841 0.15547 0.15690 0.15942 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16046 0.16144 0.22092 0.22324 0.22703 0.23288 0.23461 0.23502 0.24950 0.24994 0.24995 0.25117 0.25662 0.29062 0.31953 0.32117 0.32297 0.32430 0.32648 0.32912 0.33292 0.33628 0.33653 0.33845 0.33902 0.33908 0.33934 0.34467 0.35173 0.35255 0.35442 0.40284 0.41502 0.41573 0.42812 0.43608 0.45220 0.45228 0.45412 0.45450 0.46092 0.49398 0.86071 RFO step: Lambda=-5.28673568D-08. 1 2 3 0.00159528 0.00000208 0.00000000 0.00000182 0.00000062 0.00000062 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 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 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 2.40061 2.77015 2.63634 1.93016 2.64262 1.92301 1.92036 2.87584 2.94564 2.09264 2.08894 2.68204 2.67827 2.08525 2.09276 2.67875 2.07453 2.67839 2.07592 2.67955 2.87276 2.67787 2.87223 2.07558 2.09213 2.08602 2.08916 2.08717 2.09299 2.08684 2.11793 2.04852 2.09823 2.15994 2.03603 2.08192 1.96428 1.92484 1.93088 1.87735 1.88758 1.87584 2.10720 2.10508 2.06990 1.97224 1.85933 1.91091 1.91556 1.91056 1.89326 2.11836 2.07986 2.08484 2.11943 2.08196 2.08178 2.06877 2.10969 2.10462 2.06904 2.10658 2.10736 2.12080 2.08143 2.08093 1.93805 1.94684 1.94731 1.87431 1.86795 1.88577 1.94714 1.93705 1.94731 1.87076 1.88613 1.87188 2.15274 2.12626 2.00418 1.85338 -0.25144 -2.29538 -1.08309 3.09528 1.05134 0.06071 -3.08464 2.99141 -0.15394 3.04359 -0.09432 0.01340 -3.12451 -1.66709 1.42564 2.51962 -0.67083 0.44669 -2.74376 1.04759 3.12006 -1.08703 -3.11191 -1.03944 1.03665 -1.09076 0.98171 3.05780 3.09528 -0.06357 0.00159 3.12591 -3.09562 0.05246 -0.00186 -3.13697 -0.00662 3.11889 -3.13090 -0.00539 0.00717 -3.11253 -3.14091 0.02258 0.01218 -3.13744 -3.11338 0.02018 -1.84563 0.24435 2.35529 1.27955 -2.91365 -0.80271 -0.01245 3.13717 3.10724 -0.02633 -0.56417 1.52085 -2.67578 2.59980 -1.59837 0.48819 -0.00007 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00004 -0.00001 -0.00006 -0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00005 0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00002 -0.00006 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00010 0.00014 0.00009 -0.00022 -0.00013 0.00005 0.00006 0.00001 0.00000 -0.00002 -0.00010 0.00002 -0.00007 0.00005 -0.00013 0.00010 0.00010 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00007 0.00004 -0.00004 0.00000 -0.00006 0.00005 0.00000 0.00005 -0.00003 -0.00006 -0.00001 0.00003 -0.00006 0.00003 0.00123 0.00127 0.00118 0.00126 0.00130 0.00121 -0.00178 -0.00159 -0.00184 -0.00166 -0.00340 -0.00358 -0.00059 -0.00078 -0.00043 -0.00035 -0.00050 -0.00043 -0.00042 -0.00035 0.00000 0.00003 -0.00002 0.00010 0.00013 0.00008 -0.00003 0.00000 -0.00004 0.00009 0.00027 0.00003 0.00020 -0.00012 -0.00007 -0.00005 0.00000 0.00002 0.00001 -0.00015 -0.00017 0.00003 0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00106 0.00104 0.00104 0.00104 0.00102 0.00103 0.00002 0.00001 0.00003 0.00002 -0.00128 -0.00129 -0.00126 -0.00128 -0.00129 -0.00127 -0.00005 0.00000 -0.00005 -0.00003 0.00010 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00022 -0.00002 -0.00009 0.00010 -0.00005 -0.00006 -0.00003 -0.00001 0.00005 0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00008 -0.00009 0.00010 -0.00005 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00005 -0.00008 0.00003 0.00073 0.00080 0.00076 0.00014 0.00022 0.00018 0.00000 0.00012 0.00061 0.00072 -0.00031 -0.00042 -0.00024 -0.00035 0.00062 0.00054 0.00059 0.00052 0.00062 0.00055 0.00019 0.00010 0.00006 0.00019 0.00010 0.00006 0.00016 0.00006 0.00003 -0.00003 -0.00016 0.00004 -0.00009 0.00010 0.00000 0.00002 -0.00008 -0.00009 -0.00023 0.00004 -0.00010 -0.00004 -0.00009 0.00006 0.00000 0.00007 0.00004 0.00021 0.00018 0.00181 0.00175 0.00180 0.00167 0.00161 0.00165 -0.00001 0.00002 0.00005 0.00008 -0.00168 -0.00171 -0.00168 -0.00174 -0.00176 -0.00174 -0.00009 -0.00001 -0.00010 -0.00005 0.00006 -0.00004 0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00007 -0.00001 -0.00006 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00018 -0.00012 0.00004 0.00019 -0.00027 -0.00020 0.00002 0.00005 0.00005 0.00004 -0.00003 -0.00014 0.00001 -0.00006 0.00005 -0.00005 0.00002 0.00020 -0.00007 -0.00010 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00006 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00010 0.00007 -0.00011 -0.00001 -0.00005 0.00006 0.00002 0.00006 -0.00007 -0.00008 0.00000 0.00008 -0.00014 0.00006 0.00196 0.00207 0.00194 0.00141 0.00152 0.00139 -0.00178 -0.00148 -0.00123 -0.00093 -0.00371 -0.00401 -0.00083 -0.00113 0.00019 0.00018 0.00009 0.00009 0.00021 0.00020 0.00019 0.00012 0.00004 0.00029 0.00023 0.00014 0.00013 0.00006 -0.00002 0.00006 0.00011 0.00007 0.00011 -0.00002 -0.00007 -0.00003 -0.00008 -0.00007 -0.00022 -0.00011 -0.00027 -0.00001 -0.00007 0.00004 -0.00002 0.00002 0.00000 0.00018 0.00016 0.00287 0.00279 0.00284 0.00271 0.00263 0.00268 0.00001 0.00004 0.00008 0.00010 -0.00296 -0.00299 -0.00294 -0.00302 -0.00306 -0.00301 2.40052 2.77015 2.63624 1.93011 2.64268 1.92297 1.92039 2.87578 2.94560 2.09266 2.08896 2.68200 2.67825 2.08523 2.09283 2.67873 2.07449 2.67838 2.07588 2.67955 2.87269 2.67786 2.87217 2.07553 2.09215 2.08603 2.08914 2.08718 2.09299 2.08682 2.11811 2.04840 2.09827 2.16014 2.03576 2.08172 1.96431 1.92489 1.93093 1.87739 1.88755 1.87570 2.10721 2.10502 2.06995 1.97219 1.85935 1.91111 1.91548 1.91046 1.89328 2.11832 2.07988 2.08485 2.11938 2.08199 2.08180 2.06881 2.10967 2.10460 2.06909 2.10652 2.10737 2.12075 2.08145 2.08095 1.93805 1.94694 1.94738 1.87419 1.86794 1.88572 1.94720 1.93707 1.94737 1.87068 1.88605 1.87187 2.15282 2.12613 2.00423 1.85533 -0.24937 -2.29344 -1.08168 3.09680 1.05273 0.05893 -3.08611 2.99018 -0.15487 3.03987 -0.09832 0.01257 -3.12563 -1.66690 1.42582 2.51972 -0.67074 0.44690 -2.74356 1.04778 3.12018 -1.08699 -3.11162 -1.03922 1.03679 -1.09063 0.98177 3.05778 3.09534 -0.06347 0.00165 3.12603 -3.09565 0.05239 -0.00189 -3.13705 -0.00669 3.11867 -3.13101 -0.00566 0.00716 -3.11260 -3.14087 0.02255 0.01220 -3.13744 -3.11320 0.02034 -1.84276 0.24714 2.35813 1.28226 -2.91102 -0.80003 -0.01243 3.13721 3.10732 -0.02623 -0.56713 1.51786 -2.67872 2.59678 -1.60142 0.48518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.006405 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.574592e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 6 14 28 14 29 30 5 6 15 16 7 8 17 18 9 19 10 20 11 12 11 13 21 22 23 24 25 26 27 1.2703 1.4659 1.3951 1.0214 1.3984 1.0176 1.0162 1.5218 1.5588 1.1074 1.1054 1.4193 1.4173 1.1035 1.1074 1.4175 1.0978 1.4173 1.0985 1.418 1.5202 1.4171 1.5199 1.0984 1.1071 1.1039 1.1055 1.1045 1.1076 1.1043 -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 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 6 6 14 14 14 29 5 5 5 6 6 15 4 4 7 2 2 2 4 4 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 9 9 9 22 22 23 10 10 10 25 25 26 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 28 28 29 30 30 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 9 19 19 10 20 20 11 12 12 11 13 13 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 3 3 121.3487 117.3715 120.2198 123.7557 116.6561 119.2852 112.5452 110.2853 110.6311 107.5643 108.1502 107.4778 120.7335 120.6121 118.5967 113.001 106.532 109.487 109.7534 109.4669 108.4759 121.3732 119.1671 119.4524 121.4342 119.2878 119.277 118.5317 120.8763 120.5856 118.5474 120.6979 120.7426 121.513 119.257 119.2284 111.042 111.5455 111.5726 107.3899 107.0258 108.0468 111.5628 110.9847 111.5726 107.1864 108.0674 107.2507 123.3428 121.826 114.8308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 28 28 28 6 6 28 28 29 29 30 30 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 12 12 7 7 7 11 11 11 8 8 13 13 8 8 8 11 11 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 14 14 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 4 17 18 4 17 18 1 3 1 3 1 2 1 2 7 8 7 8 7 8 2 17 18 2 17 18 2 17 18 9 19 9 19 10 20 10 20 11 12 11 12 11 13 11 13 10 21 10 21 22 23 24 22 23 24 9 21 9 21 25 26 27 25 26 106.1906 -14.4063 -131.5158 -62.0566 177.3465 60.2371 3.4783 -176.7367 171.3949 -8.8201 174.3847 -5.4039 0.7676 -179.021 -95.5173 81.683 144.3638 -38.4358 25.5936 -157.206 60.0226 178.7663 -62.2824 -178.2995 -59.5558 59.3956 -62.4961 56.2477 175.199 177.3466 -3.6425 0.0908 179.1017 -177.366 3.0057 -0.1068 -179.735 -0.3794 178.6994 -179.3875 -0.3087 0.4109 -178.3348 -179.9608 1.2935 0.6979 -179.7621 -178.3837 1.1564 -105.7468 14.0004 134.9484 73.3131 -166.9397 -45.9917 -0.7132 179.7466 178.0319 -1.5084 -32.3245 87.1384 -153.311 148.9575 -91.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329222 0.000000 2.297502 2.401874 0.000000 3.476577 2.525479 4.383234 0.000000 4.553687 3.044898 4.788371 1.504214 0.000000 2.797731 1.487052 3.737925 1.539034 2.519404 0.000000 4.742720 3.349480 4.425525 2.515569 1.401975 3.399627 0.000000 5.741818 3.992856 5.968170 2.516507 1.400636 3.287936 2.428472 0.000000 6.044700 4.459797 5.384756 3.804843 2.428207 4.611923 1.402154 2.805285 0.000000 6.857453 4.961180 6.710835 3.806354 2.428095 4.530313 2.805220 1.403361 2.430219 0.000000 6.984580 5.154348 6.457753 4.306342 2.802197 5.072852 2.428051 2.428184 1.402815 1.401771 0.000000 6.708641 5.341622 5.660650 5.028854 3.800313 5.775599 2.514113 4.300204 1.494966 3.796186 2.506393 0.000000 8.159584 6.184832 8.069485 5.026288 3.797033 5.636783 4.300198 2.510691 3.799426 1.495033 2.510065 5.015323 0.000000 1.221143 1.419741 1.418800 3.258379 3.993853 2.472984 4.025691 5.155594 5.210292 6.125936 6.147232 5.831796 7.442294 0.000000 4.170621 3.465967 5.396000 1.109609 2.158989 2.173547 3.357358 2.702530 4.531009 4.070596 4.813173 5.833900 5.079225 4.173904 0.000000 3.035269 2.789630 4.068273 1.111575 2.166364 2.179697 2.657252 3.403729 4.041050 4.568110 4.819073 5.033326 5.885364 3.023229 1.757765 0.000000 2.452396 2.128595 4.013040 2.183656 3.477874 1.116974 4.364996 4.234109 5.646988 5.546747 6.141940 6.771799 6.593754 2.608742 2.462997 2.523459 0.000000 3.777910 2.102141 4.497742 2.194302 2.765364 1.113424 3.818527 3.050642 4.818496 4.235279 4.987430 6.094473 5.119812 3.344338 2.559479 3.110026 1.798800 0.000000 4.154237 3.211645 3.744728 2.719328 2.161599 3.513702 1.087151 3.413169 2.161465 3.892321 3.413403 2.723866 5.387252 3.496886 3.664873 2.434848 4.333046 4.189883 0.000000 5.985702 4.319683 6.514051 2.721763 2.160044 3.316549 3.412753 1.086110 3.891392 2.161248 3.412125 5.386296 2.716579 5.532255 2.531141 3.738183 4.094065 2.856848 4.310350 0.000000 7.993523 6.125410 7.295855 5.392633 3.888479 6.122903 3.411749 3.412930 2.160140 2.160575 1.086293 2.708607 2.717270 7.106255 5.878699 5.884178 7.204081 5.983405 4.309929 4.310014 0.000000 7.474721 6.255994 6.569400 5.610961 4.380805 6.551671 3.164796 4.794907 2.146647 4.194339 2.898840 1.100401 5.294379 6.696975 6.294535 5.540735 7.511422 6.897948 3.360090 5.858986 2.903018 0.000000 6.151598 5.064581 4.956075 5.025622 4.042845 5.684593 2.646635 4.837136 2.170757 4.595014 3.430486 1.097725 5.922038 5.300511 5.930531 4.832475 6.598460 6.166477 2.403235 5.904299 3.769932 1.766467 0.000000 7.345583 5.792113 6.053923 5.788852 4.502341 6.351126 3.316107 4.818356 2.158866 4.108572 2.757465 1.098476 5.145048 6.357095 6.622859 5.904745 7.394908 6.543353 3.601309 5.884882 2.630501 1.768924 1.767478 0.000000 8.150913 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4.547602 6.026610 5.303933 6.616011 6.297451 5.509198 7.913231 2.113388 5.866864 4.678254 4.512488 4.638541 4.006358 6.613947 7.047791 6.500009 4.860086 5.723185 8.061370 8.748340 8.209290 2.483368 0.000000 2.492057 3.289982 1.014534 5.170822 5.696393 4.530496 5.310532 6.920112 6.282030 7.691519 7.411070 6.447655 9.065370 2.066579 6.128492 4.721921 4.616916 5.342156 4.528680 7.443163 8.239278 7.306263 5.645624 6.854131 9.216341 9.797717 9.488918 3.580840 1.689741 0.000000 1.1417565 0.3712411 0.3058232 -9.90886 -9.90861 -9.90542 -9.89380 -9.89197 -9.89174 -9.89172 -9.88716 -9.88701 -0.96940 -0.83989 -0.80964 -0.78712 -0.71770 -0.71274 -0.65878 -0.62516 -0.61615 -0.58160 -0.53395 -0.51670 -0.50404 -0.49912 -0.46273 -0.44892 -0.43250 -0.40156 -0.39486 -0.38635 -0.37767 -0.37156 -0.36909 -0.36030 -0.35261 -0.34989 -0.34939 -0.33451 -0.32467 -0.30757 -0.29781 -0.29147 -0.28328 -0.22582 -0.21695 -0.21331 -0.21026 -0.19969 -0.03282 -0.02858 0.01259 0.05276 0.08530 0.08945 0.09589 0.10347 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4.087971 5.756275 2.673749 4.875259 2.182222 4.649622 3.463106 1.103876 6.000311 5.643750 5.998693 4.881821 6.606640 6.296066 2.426626 5.954385 3.806304 1.781779 0.000000 7.721317 5.869970 6.390120 5.881685 4.580830 6.460382 3.368828 4.878608 2.183827 4.171347 2.795722 1.105538 5.225905 6.630438 6.717593 5.983505 7.455770 6.723216 3.656305 5.958379 2.652169 1.778947 1.787985 0.000000 8.300830 6.124456 8.186120 5.138677 4.124468 5.531934 4.878749 2.728379 4.621024 2.182650 3.421384 5.952504 1.104481 7.519006 5.074674 6.119939 6.458602 4.852962 5.958102 2.526378 3.736706 6.349666 6.767460 6.070177 0.000000 9.066956 6.957701 8.964792 5.530172 4.342694 6.344774 4.848867 3.065800 4.365262 2.177745 3.097859 5.546224 1.107565 8.311981 5.417636 6.328787 7.271293 5.908081 5.921113 3.157378 3.213045 5.632346 6.479400 5.769708 1.780308 0.000000 9.042655 6.756671 8.525753 5.960999 4.628571 6.472561 4.877624 3.434585 4.114342 2.182640 2.711631 5.127215 1.104308 8.103418 6.127601 6.789927 7.507873 5.970200 5.957630 3.759609 2.492837 5.418191 6.097922 5.021649 1.787711 1.780905 0.000000 3.249006 1.021394 2.531417 2.852482 2.830341 2.137492 2.917317 3.648517 3.786202 4.382476 4.416564 4.655786 5.634401 2.103312 3.848337 3.207338 2.986458 2.507034 2.960240 4.155001 5.317629 5.638782 4.443677 4.997382 5.657564 6.474402 6.074153 0.000000 3.261156 2.585922 1.017611 4.874080 4.983235 4.050497 4.614207 5.928932 5.293554 6.487120 6.184080 5.575398 7.754658 2.138348 5.910905 4.823482 4.463163 4.568500 4.205228 6.502144 6.910603 6.605171 4.988117 5.736559 7.843532 8.636617 8.019929 2.349962 0.000000 2.530058 3.268301 1.016209 5.428908 5.945803 4.545221 5.677695 7.058368 6.589434 7.826690 7.597287 6.847952 9.149835 2.064785 6.375275 5.124596 4.543644 5.257397 5.043616 7.527512 8.408598 7.783064 6.107510 7.164655 9.196976 9.959787 9.534477 3.541371 1.754962 0.000000 1.0995671 0.3456223 0.2920078 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6249 LenP2D= 20805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.87D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.374010137506 -612.386490804085 -0.012480666579 -612.610313340751 -0.223822536666 -612.521652383998 0.088660956752 -612.695613220415 -0.173960836417 -612.717431437070 -0.021818216654 -612.717723407696 -0.000291970626 -612.717828080164 -0.000104672468 -612.717846964973 -0.000018884809 -612.717847813483 -0.000000848510 -612.717993322796 -0.000145509313 -612.717993522374 -0.000000199578 -612.717993518763 0.000000003612 -612.717993593307 -0.000000074545 -612.717993597978 -0.000000004670 -612.717993598322 -0.000000000344 -612.717993598367 -0.000000000045 -612.717993598375 -0.000000000008 -612.717993598 18 6.101527307040e+02 -3.159112086311e+03 1.070190126386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08354404e+00 6.47546125e-01 -9.09637393e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035944401 -0.030724452 0.043012495 0.003348047 0.002134151 0.012989155 -0.002961228 -0.008656412 -0.002197261 0.003670231 -0.002894652 0.013052391 0.009169213 -0.006474871 0.008858399 0.010320563 -0.010176952 -0.010342617 -0.001988014 0.000487208 -0.001726261 -0.001247692 0.003805928 -0.000922496 0.000785133 0.008879695 -0.000952961 -0.005323894 -0.004805184 -0.004924959 0.003336140 -0.001796877 0.001209172 -0.000387794 0.011730677 0.001413946 -0.009529559 -0.005809611 -0.003176534 -0.031238262 0.029205022 -0.042222693 -0.000046754 -0.001051919 -0.003655941 0.000371437 -0.000283565 -0.004732620 -0.004700362 0.007645963 -0.004195515 0.001087809 0.001748161 0.004251825 0.005021042 0.003136516 0.002683573 0.000170153 -0.007471714 -0.000169299 -0.005966720 0.003482957 -0.002524137 -0.003011728 0.002483652 0.002869126 0.004169337 0.000375896 0.001058897 -0.002566360 0.001973280 -0.003721130 0.001798917 -0.004039663 -0.000954871 -0.003889426 -0.001766165 0.002877052 -0.002322938 0.003196659 -0.002168788 0.001410964 0.001949671 -0.003251735 -0.009593732 0.003428340 -0.009764279 0.004171076 0.000288263 0.007328066 0.043012495 0.010480104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.728313973877 -612.728381980217 -0.000068006340 -612.728494138551 -0.000112158333 -612.728492320809 0.000001817742 -612.728494815419 -0.000002494610 -612.728494797919 0.000000017500 -612.728494839418 -0.000000041499 -612.728494842952 -0.000000003534 -612.728494843184 -0.000000000232 -612.728494843218 -0.000000000034 -612.728494843 10 6.096071764724e+02 -3.130710581902e+03 1.056326074625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.711792 -14.010553 -14.008362 -10.015775 -9.926631 -9.915487 -9.915240 -9.911943 -9.898037 -9.897845 -9.897835 -9.897810 -9.894162 -9.893263 -0.940636 -0.837209 -0.807015 -0.780615 -0.713805 -0.707764 -0.659144 -0.624267 -0.614313 -0.584589 -0.538896 -0.516365 -0.507408 -0.502415 -0.470787 -0.445415 -0.430706 -0.405583 -0.395110 -0.382505 -0.375130 -0.370221 -0.367943 -0.357960 -0.351599 -0.346735 -0.343928 -0.334630 -0.324999 -0.311709 -0.296183 -0.292706 -0.286055 -0.217220 -0.213135 -0.212735 -0.201426 -0.195777 -0.036704 -0.032898 0.021994 0.044550 0.081638 0.086435 0.092511 0.098814 0.103022 0.106482 0.117378 0.122473 0.135946 0.144683 0.150042 0.152331 0.154024 0.161714 0.166178 0.171715 0.171773 0.175200 0.184064 0.198846 0.209649 0.217280 0.227375 0.240853 0.246502 0.254006 0.256543 0.265158 0.278803 0.289419 0.292813 0.312134 0.317047 0.322006 0.328960 0.334512 0.340932 0.359025 0.365774 0.377806 0.381802 0.387278 0.393142 0.409665 0.419203 0.423577 0.434040 0.436329 0.448680 0.456108 0.463180 0.469997 0.484182 0.493168 0.507234 0.516411 0.544833 0.571092 0.583307 0.594868 0.623385 0.631220 0.651228 0.654635 0.689932 0.698975 0.761697 0.777138 0.793064 0.809855 0.816726 0.822642 0.849074 0.880451 0.896817 0.905940 0.920621 0.933086 0.954246 0.972040 0.993129 1.017352 1.037268 1.055459 1.067103 1.076254 1.084743 1.096335 1.110927 1.128334 1.130902 1.141547 1.163127 1.237004 1.261918 1.276235 1.304976 1.334943 1.354936 1.445366 1.483657 1.675822 22.318604 22.362763 22.532939 22.552570 22.595879 22.632126 22.638416 22.665624 22.698434 22.707643 22.801918 31.446823 31.481580 41.561871 29.118331 22.046566 22.046784 15.961841 15.959118 15.956309 15.956264 15.955555 15.953895 15.953773 15.955759 15.955171 15.956069 15.956062 2.345340 2.184017 1.959334 1.493283 1.518528 1.492990 1.526545 1.454225 1.498526 1.564544 1.621009 1.447412 1.487371 1.456880 1.391644 1.052332 1.186271 1.383703 1.283307 1.105210 1.159211 1.249668 0.945854 1.273570 1.081994 1.297541 1.649529 1.549658 1.645666 1.239234 1.069602 1.434652 1.446504 1.476043 1.207430 1.717907 2.105115 2.070443 1.393619 1.413239 2.286359 1.285344 1.282406 1.255306 0.995946 1.255632 1.262935 1.331624 1.299904 1.105028 1.024559 1.095864 1.425070 1.264249 1.231133 1.319779 1.144489 0.990055 1.200775 1.082243 1.291963 1.105025 1.277251 1.601776 1.233364 1.257182 1.373350 1.261265 1.339413 1.200680 1.229882 1.660596 1.362456 1.356410 1.641318 1.439787 1.565966 1.614403 1.817306 2.031812 1.751568 2.153399 2.295976 1.791438 2.102048 1.862105 2.060949 1.994263 2.308361 1.875675 2.176189 2.224413 2.398292 1.952907 2.259768 1.953330 3.036119 2.119115 1.902401 1.729580 2.272108 2.953428 2.268026 2.483484 2.605381 2.270616 2.168503 2.225345 2.441357 2.574152 2.388089 2.361787 2.655486 2.753986 2.712712 2.999272 3.069902 2.879719 2.940959 3.047905 2.987227 2.969138 2.957210 3.028136 2.829178 2.734393 2.603923 2.717965 2.618120 2.650900 2.839437 2.919051 2.900525 2.686457 2.826524 2.595528 2.624051 2.672844 2.681820 3.034065 2.975287 3.258173 3.193676 5.096676 57.410434 57.397574 57.415109 57.416117 57.404400 57.392178 57.390668 57.386362 57.393731 57.394545 57.384019 80.073157 80.075914 105.847243 6.096071764724D+02 PT2044S 2017-11-20T14:48:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256456 -0.363322 -0.628121 -0.566668 0.527231 -0.411791 -0.667621 -0.605314 0.488613 0.487003 -0.567867 -0.833367 -0.831788 0.231469 0.211734 0.238833 0.255872 0.225941 0.271493 0.251286 0.246334 0.235142 0.228898 0.225321 0.225885 0.236760 0.225018 0.304761 0.292144 0.322576 0.00000 -9.91549 -9.91524 -9.91194 -9.89804 -9.89785 -9.89784 -9.89781 -9.89416 -9.89326 -0.94064 -0.83721 -0.80702 -0.78061 -0.71380 -0.70776 -0.65914 -0.62427 -0.61431 -0.58459 -0.53890 -0.51636 -0.50741 -0.50241 -0.47079 -0.44542 -0.43071 -0.40558 -0.39511 -0.38250 -0.37513 -0.37022 -0.36794 -0.35796 -0.35160 -0.34673 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 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8.60685162e-01 -8.68772785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5828 2.1876 -2.2082 4.7432 -97.7132 -74.3068 -83.3730 10.5790 -4.2296 -3.2858 -12.5822 10.8242 1.7580 10.5790 -4.2296 -3.2858 -102.5620 3.6286 9.5901 5.0682 54.1732 -32.8404 11.0148 7.9543 -0.2437 -13.6638 -3866.5606 -1086.0415 -367.5003 304.3303 -53.6260 61.6550 -20.9815 43.7821 -23.4468 -708.7887 -646.3015 -232.0682 -50.7078 -5.9823 35.6071 0 -612.7284948 9.234E-9 1.855E-5 -9.3545485,8.0474947,1.3070538,7.8652635,-3.1446388,-2.442893 C01 [X(C11H16N2O1)] -1.4095634 0.8606852 -0.8687728 @ -0.000041039 0.000045943 -0.000037110 0.000032106 0.000020655 0.000046711 -0.000049788 0.000012646 -0.000005001 -0.000031465 0.000013554 -0.000017587 0.000003315 -0.000005921 0.000003342 0.000008599 0.000013622 -0.000026594 0.000001582 0.000011098 0.000012368 -0.000002302 -0.000020584 0.000018096 0.000015209 0.000002720 0.000002332 -0.000008968 0.000008491 0.000000154 -0.000006759 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AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210836 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14264.inp" -scrdir="/scratch/" chk=000210836-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000028 0.161699 0.031548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.820953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.0488302896 172 400 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346975 0.000000 2.333016 2.353803 0.000000 3.832331 2.522764 4.615561 0.000000 4.901517 3.045079 5.026380 1.521826 0.000000 2.863176 1.465902 3.726306 1.558767 2.562177 0.000000 5.175233 3.385340 4.799989 2.556930 1.419272 3.462856 0.000000 6.007134 3.974191 6.087220 2.553678 1.417278 3.335373 2.438971 0.000000 6.434763 4.487137 5.700563 3.866898 2.473566 4.684370 1.417534 2.835826 0.000000 7.130323 4.952852 6.834621 3.864644 2.472402 4.589609 2.836011 1.417344 2.473708 0.000000 7.292094 5.143979 6.643185 4.354838 2.833917 5.123527 2.437240 2.436513 1.417958 1.417069 0.000000 7.147098 5.408548 6.076900 5.111115 3.867232 5.871984 2.555812 4.355846 1.520200 3.864000 2.552497 0.000000 8.398837 6.191320 8.141480 5.104976 3.863814 5.714798 4.355641 2.553146 3.865164 1.519919 2.553475 5.103446 0.000000 1.270348 1.395092 1.398415 3.503708 4.231072 2.494599 4.350552 5.303177 5.482368 6.275718 6.329252 6.158047 7.561462 0.000000 4.505867 3.444298 5.599174 1.107377 2.170429 2.167453 3.398430 2.735949 4.598642 4.126086 4.866070 5.923344 5.151703 4.385559 0.000000 3.538919 2.783012 4.438450 1.105418 2.173336 2.173757 2.689589 3.437668 4.095305 4.628117 4.866961 5.105246 5.967894 3.377635 1.784243 0.000000 2.371753 2.070523 3.907737 2.193181 3.506983 1.103464 4.388298 4.303761 5.686417 5.620484 6.183610 6.818132 6.703058 2.524987 2.493246 2.479948 0.000000 3.712117 2.111495 4.393188 2.192434 2.829716 1.107442 3.918796 3.115594 4.941902 4.323480 5.084040 6.250006 5.219418 3.273799 2.489801 3.089055 1.794043 0.000000 4.674112 3.283676 4.278116 2.755198 2.176730 3.581301 1.097792 3.432741 2.178273 3.933717 3.433413 2.759607 5.453199 3.924534 3.702602 2.456555 4.338615 4.292248 0.000000 6.194628 4.296536 6.571146 2.752807 2.176862 3.357351 3.434619 1.098530 3.934348 2.176804 3.432104 5.454320 2.752790 5.632660 2.551400 3.770576 4.184441 2.889384 4.339629 0.000000 8.293949 6.118674 7.467340 5.453079 3.932266 6.180315 3.432556 3.431646 2.176989 2.175879 1.098350 2.750777 2.752564 7.277623 5.945487 5.946274 7.253004 6.088991 4.340845 4.338660 0.000000 7.971195 6.322322 7.046384 5.689147 4.441938 6.645567 3.197988 4.852880 2.178366 4.273047 2.966271 1.107107 5.394760 7.064560 6.385247 5.613461 7.558007 7.043492 3.379874 5.928435 2.981032 0.000000 6.594954 5.122561 5.436746 5.084887 4.087971 5.756275 2.673748 4.875258 2.182222 4.649622 3.463106 1.103876 6.000311 5.643750 5.998693 4.881821 6.606640 6.296066 2.426626 5.954385 3.806303 1.781779 0.000000 7.721317 5.869970 6.390120 5.881685 4.580830 6.460383 3.368827 4.878608 2.183827 4.171348 2.795722 1.105538 5.225905 6.630438 6.717593 5.983505 7.455769 6.723216 3.656304 5.958380 2.652169 1.778947 1.787984 0.000000 8.300830 6.124456 8.186119 5.138676 4.124468 5.531934 4.878748 2.728379 4.621023 2.182649 3.421384 5.952503 1.104481 7.519006 5.074674 6.119938 6.458602 4.852962 5.958102 2.526377 3.736706 6.349666 6.767460 6.070177 0.000000 9.066957 6.957701 8.964793 5.530172 4.342695 6.344774 4.848867 3.065800 4.365262 2.177745 3.097859 5.546224 1.107565 8.311981 5.417637 6.328787 7.271293 5.908082 5.921113 3.157378 3.213046 5.632346 6.479400 5.769709 1.780308 0.000000 9.042656 6.756672 8.525753 5.960999 4.628572 6.472561 4.877623 3.434586 4.114342 2.182640 2.711631 5.127215 1.104309 8.103418 6.127602 6.789928 7.507873 5.970201 5.957629 3.759609 2.492837 5.418191 6.097921 5.021649 1.787712 1.780905 0.000000 3.249007 1.021394 2.531417 2.852483 2.830341 2.137492 2.917317 3.648517 3.786202 4.382476 4.416564 4.655786 5.634400 2.103312 3.848338 3.207338 2.986459 2.507034 2.960240 4.155001 5.317628 5.638782 4.443677 4.997382 5.657563 6.474402 6.074153 0.000000 3.261156 2.585922 1.017611 4.874079 4.983234 4.050496 4.614207 5.928931 5.293553 6.487119 6.184080 5.575398 7.754657 2.138347 5.910905 4.823481 4.463162 4.568499 4.205227 6.502144 6.910602 6.605172 4.988117 5.736559 7.843531 8.636617 8.019929 2.349961 0.000000 2.530058 3.268301 1.016209 5.428908 5.945803 4.545221 5.677695 7.058367 6.589435 7.826690 7.597287 6.847952 9.149835 2.064785 6.375274 5.124595 4.543644 5.257397 5.043616 7.527512 8.408598 7.783064 6.107510 7.164655 9.196976 9.959788 9.534477 3.541371 1.754963 0.000000 C11H16N2O 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 0 176.13049999999993 AuxInfo=1/0/N:12,13,4,6,11,7,8,9,10,5,14,3,2,1/E:(1,2)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCC3CC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s5;s7;s8;s9s10;s9;s10;s1s2s3;s4;s4;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0995671 0.3456223 0.2920078 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= 6786 NPrTT= 34272 LenC2= 6249 LenP2D= 20805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.87D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.393315072601 -612.350949200955 0.042365871646 -612.602819791824 -0.251870590869 -612.544818371945 0.058001419879 -612.687343593798 -0.142525221853 -612.727562101437 -0.040218507639 -612.728193575477 -0.000631474040 -612.728404805552 -0.000211230075 -612.728421021912 -0.000016216360 -612.728421966784 -0.000000944872 -612.728486149017 -0.000064182234 -612.728486433115 -0.000000284098 -612.728486334425 0.000000098690 -612.728486490675 -0.000000156250 -612.728486494036 -0.000000003361 -612.728486494342 -0.000000000306 -612.728486494368 -0.000000000026 -612.728486494382 -0.000000000014 -612.728486494 18 6.096072173914e+02 -3.130710640435e+03 1.056326106260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.41D+02 8.33D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 5.91D+01 1.42D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 1.84D-01 4.52D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 6.39D-05 7.68D-04. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 4.93D-09 7.50D-06. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 7.04D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.60D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.362 1.861 148.110 20.972 -3.067 93.109 268.112 -4.874 272.095 60.822 -8.825 160.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.500S 2017-11-20T14:53:53.000+01:00 -18.71179 -14.01055 -14.00836 -10.01578 -9.92663 -9.91548 -9.91524 -9.91194 -9.89804 -9.89785 -9.89784 -9.89781 -9.89416 -9.89326 -0.94064 -0.83721 -0.80701 -0.78062 -0.71380 -0.70776 -0.65914 -0.62427 -0.61431 -0.58459 -0.53890 -0.51636 -0.50741 -0.50241 -0.47079 -0.44542 -0.43071 -0.40558 -0.39511 -0.38250 -0.37513 -0.37022 -0.36794 -0.35796 -0.35160 -0.34673 -0.34393 -0.33463 -0.32500 -0.31171 -0.29618 -0.29271 -0.28605 -0.21722 -0.21313 -0.21273 -0.20142 -0.19578 -0.03670 -0.03290 0.02199 0.04455 0.08164 0.08643 0.09251 0.09881 0.10302 0.10648 0.11738 0.12247 0.13595 0.14468 0.15005 0.15233 0.15403 0.16172 0.16618 0.17171 0.17177 0.17520 0.18407 0.19885 0.20965 0.21728 0.22737 0.24086 0.24650 0.25400 0.25655 0.26516 0.27881 0.28942 0.29282 0.31213 0.31706 0.32201 0.32897 0.33452 0.34094 0.35903 0.36577 0.37781 0.38180 0.38728 0.39316 0.40967 0.41920 0.42359 0.43404 0.43634 0.44868 0.45610 0.46318 0.47000 0.48418 0.49316 0.50724 0.51640 0.54484 0.57108 0.58331 0.59487 0.62338 0.63123 0.65123 0.65463 0.68995 0.69897 0.76169 0.77713 0.79305 0.80987 0.81673 0.82264 0.84908 0.88045 0.89682 0.90594 0.92062 0.93309 0.95425 0.97204 0.99313 1.01736 1.03727 1.05546 1.06711 1.07625 1.08474 1.09634 1.11094 1.12834 1.13090 1.14155 1.16312 1.23700 1.26191 1.27624 1.30497 1.33494 1.35493 1.44537 1.48366 1.67583 22.31861 22.36276 22.53294 22.55257 22.59588 22.63213 22.63842 22.66562 22.69843 22.70765 22.80192 31.44682 31.48158 41.56187 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.310527 -0.377998 -0.649669 -0.549173 0.503339 -0.373536 -0.636715 -0.577621 0.463006 0.462564 -0.549147 -0.817674 -0.816633 0.273693 0.210267 0.226027 0.262198 0.218012 0.255046 0.239693 0.235624 0.235943 0.223996 0.223744 0.224403 0.236213 0.223108 0.304091 0.300257 0.337469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.310527 -0.073907 -0.011943 -0.112879 0.503339 0.106675 -0.381669 -0.337927 0.463006 0.462564 -0.313523 -0.133991 -0.132910 0.273693 0.00000 -1.41281028e+00 8.00563295e-01 -9.19580011e-01 1.64361610e+02 1.86092354e+00 1.48110259e+02 2.09720743e+01 -3.06713866e+00 9.31085812e+01 -1.7986 -0.0002 0.0006 0.0009 8.1770 12.5795 19.0186 26.7395 32.6226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9445 26.1044 32.5761 44.4379 66.7839 84.8988 114.9075 189.1319 218.4592 227.8522 252.7370 268.5147 288.6528 323.4160 411.9742 450.3502 463.9623 474.7827 503.3418 506.6783 524.5150 543.1062 553.6602 606.1680 626.3195 714.0228 716.1224 806.6261 868.8418 890.9758 904.7223 910.7722 927.3321 954.9555 979.4088 988.7334 1018.0141 1023.1280 1031.6494 1044.8322 1050.0363 1056.4805 1134.9946 1173.2164 1177.2657 1191.4042 1240.6986 1295.1373 1302.0671 1315.6143 1328.3326 1367.0414 1376.5855 1396.6034 1398.3720 1432.2803 1446.1767 1454.8015 1468.4356 1471.6669 1473.9565 1480.8140 1486.8705 1505.7424 1599.8926 1610.8039 1612.6413 1649.9335 2974.1689 2974.7526 2988.5804 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