Gaussian 09 GINC-KIMIK2132 CBGUSER 000064479 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-368.inp" -scrdir="/scratch/" chk=000064479.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064479 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 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 2 2 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 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 (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 R36 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 13 14 31 13 15 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 32 33 1.3635 1.3665 1.0114 1.3104 1.3724 1.5588 1.5573 1.5574 1.4816 1.5387 1.5353 1.5351 1.0958 1.5388 1.5351 1.5375 1.0958 1.5388 1.5351 1.5375 1.0959 1.0987 1.0987 1.098 1.0985 1.0984 1.098 1.0969 1.097 1.097 1.0969 1.0971 1.0969 1.3752 1.0803 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 13 14 13 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 1 1 2 1 1 15 2 2 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 31 31 15 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 2 3 3 15 32 32 14 33 33 107.2002 126.8202 125.9797 104.5126 107.1221 107.1236 111.2482 108.6523 111.2506 111.2534 109.2207 109.2232 109.627 109.4675 109.6393 109.6479 109.3618 109.2653 109.5908 109.3193 109.6378 109.6511 109.3619 109.2691 109.5801 109.3217 109.6444 109.6488 111.5592 110.1813 110.186 109.2659 109.2656 106.2341 111.12 110.5389 110.1684 108.9227 109.7167 106.248 111.1111 110.1693 110.5416 109.7179 108.9252 106.2502 109.83 110.0122 110.036 110.0273 110.0255 106.8672 109.8352 110.0406 110.0147 110.0237 110.0193 106.8645 110.1327 109.9052 110.0006 109.9066 110.0051 106.8356 112.2936 121.1298 126.5766 104.8297 122.1823 132.988 111.1639 121.2896 127.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 14 14 31 31 13 13 31 31 15 15 13 13 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 1 1 32 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 14 13 13 13 13 14 14 14 14 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 2 3 2 3 15 32 15 32 1 3 14 33 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 2 33 2 33 -0.0128 -179.9899 179.9802 0.0031 -0.0152 -179.9943 179.9917 0.0127 0.0349 -179.9896 -0.0449 179.9875 58.2166 -63.3307 179.7668 -58.2126 -179.7598 63.3377 179.9997 58.4525 -58.45 -58.3357 -179.3975 63.4784 57.0783 -63.9835 178.8924 179.8826 58.8208 -58.3033 58.3356 -63.4746 179.3965 -57.0774 -178.8876 63.9835 -179.88 58.3098 -58.8191 179.9745 0.001 -60.6753 119.3511 60.6206 -119.353 -59.8497 62.2267 178.0682 59.8436 -178.0801 -62.2386 -179.997 -57.9207 57.9208 59.6495 -179.0995 -61.6147 -59.8929 61.3582 178.843 179.7893 -58.9597 58.5251 -59.649 61.6191 179.1049 59.8918 -178.8401 -61.3543 -179.7956 -58.5275 58.9583 60.474 -177.5195 -61.6029 -59.1487 62.8578 178.7743 -179.3158 -57.3093 58.6072 -60.122 178.636 61.1484 59.4675 -61.7745 -179.2621 179.6966 58.4546 -59.033 60.3365 -178.4363 -61.0753 -59.3124 61.9147 179.2757 -179.5334 -58.3062 59.0548 -60.4756 61.5974 177.5187 59.1525 -178.7745 -62.8533 179.3126 -58.6145 57.3068 60.1296 -61.1487 -178.6271 -59.4661 179.2556 61.7772 -179.6979 59.0238 -58.4546 -60.3432 178.4305 61.0659 59.3097 -61.9166 -179.2812 179.5388 58.3126 -59.052 0.0376 -179.9974 -179.9867 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7644 LenP2D= 26510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.00945 0.00968 0.01010 0.01087 0.01101 0.01140 0.01657 0.02155 0.02234 0.02252 0.02332 0.02469 0.02745 0.02766 0.03908 0.04125 0.04127 0.04489 0.04530 0.04534 0.04635 0.04653 0.04665 0.04674 0.04769 0.04997 0.05024 0.05245 0.05299 0.06081 0.06209 0.06210 0.07172 0.07190 0.07600 0.07766 0.07768 0.07774 0.07822 0.07870 0.07878 0.07889 0.08710 0.08734 0.08738 0.09090 0.09445 0.09494 0.14762 0.14853 0.15673 0.16002 0.16103 0.22200 0.24311 0.24596 0.24864 0.24870 0.25097 0.25112 0.26072 0.26097 0.26441 0.28420 0.28473 0.28506 0.28926 0.30630 0.33583 0.33827 0.33844 0.33855 0.33902 0.33925 0.33964 0.34011 0.34019 0.34023 0.34025 0.34043 0.34091 0.34145 0.34149 0.35546 0.35960 0.36486 0.44693 0.45009 0.45869 0.50404 0.54960 0.60427 RFO step: Lambda=-1.29702393D-06. 1 2 0.00072610 0.00000033 0.00000028 0.00000009 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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.64479 2.64833 1.92531 2.55590 2.65448 2.94247 2.95978 2.95979 2.85661 2.93016 2.93452 2.93451 2.09353 2.93284 2.93486 2.93433 2.09426 2.93284 2.93486 2.93432 2.09426 2.08991 2.08992 2.09865 2.09337 2.09337 2.09865 2.09517 2.09498 2.09498 2.09517 2.09456 2.09707 2.63720 2.05323 2.05504 1.89160 2.19837 2.19322 1.85377 1.89699 1.89700 1.91631 1.89231 1.93023 1.93026 1.91353 1.91355 1.90138 1.90995 1.91269 1.91270 1.90827 1.91094 1.90417 1.91152 1.91472 1.91415 1.90826 1.91095 1.90417 1.91152 1.91472 1.91416 1.92359 1.90839 1.90838 1.93377 1.93377 1.85456 1.92499 1.92568 1.90574 1.91229 1.92535 1.86905 1.92500 1.90575 1.92569 1.92534 1.91227 1.86906 1.91017 1.92302 1.91981 1.91924 1.91955 1.87182 1.91018 1.91982 1.92302 1.91954 1.91923 1.87181 1.91198 1.92026 1.92117 1.92025 1.92117 1.86869 1.91695 2.14978 2.21646 1.83355 2.14050 2.30914 1.92892 2.11571 2.23856 -0.00006 3.14145 -3.14157 -0.00005 0.00028 -3.14148 -3.14140 0.00003 -0.00019 3.14148 0.00038 -3.14147 1.02813 -1.10155 -3.12538 -1.02811 3.12539 1.10157 3.14158 1.01190 -1.01193 -1.02983 3.13825 1.08856 1.02938 -1.08572 -3.13541 -3.13471 1.03337 -1.01632 1.02983 -1.08856 -3.13827 -1.02937 3.13542 1.08571 3.13473 1.01634 -1.03337 3.14143 -0.00025 -1.04843 2.09307 1.04808 -2.09360 -1.04858 1.06602 3.12001 1.04855 -3.12003 -1.06604 3.14159 -1.02699 1.02700 1.04974 -3.12102 -1.06103 -1.04958 1.06283 3.12283 3.13583 -1.03493 1.02506 -1.04973 1.06105 3.12104 1.04959 -3.12282 -1.06283 -3.13584 -1.02506 1.03493 1.04575 -3.11437 -1.06094 -1.04848 1.07459 3.12802 3.13977 -1.02035 1.03308 -1.04735 3.12113 1.06359 1.04652 -1.06818 -3.12573 -3.13487 1.03361 -1.02394 1.04862 -3.12148 -1.06617 -1.04361 1.06947 3.12478 3.13744 -1.03267 1.02264 -1.04575 1.06094 3.11437 1.04846 -3.12802 -1.07459 -3.13977 -1.03307 1.02036 1.04734 -1.06361 -3.12113 -1.04653 3.12571 1.06819 3.13486 1.02392 -1.03361 -1.04862 3.12149 1.06618 1.04360 -1.06948 -3.12479 -3.13744 1.03266 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0.00148 0.00004 0.00015 -0.00010 0.00000 0.00011 -0.00014 0.00019 0.00030 0.00004 0.00016 0.00055 0.00038 0.00006 0.00045 0.00027 -0.00033 0.00006 -0.00011 0.00120 0.00038 0.00054 -0.00028 2.64393 2.64813 1.92519 2.55657 2.65495 2.94233 2.96023 2.96022 2.85711 2.92972 2.93456 2.93456 2.09348 2.93285 2.93495 2.93425 2.09419 2.93285 2.93495 2.93425 2.09419 2.08975 2.08975 2.09831 2.09304 2.09304 2.09832 2.09497 2.09473 2.09473 2.09497 2.09441 2.09681 2.63625 2.05314 2.05501 1.89167 2.19808 2.19344 1.85357 1.89740 1.89741 1.91609 1.89183 1.93019 1.93020 1.91363 1.91363 1.90216 1.90985 1.91226 1.91226 1.90813 1.91104 1.90451 1.91152 1.91441 1.91417 1.90812 1.91105 1.90451 1.91151 1.91441 1.91417 1.92333 1.90817 1.90816 1.93412 1.93412 1.85457 1.92484 1.92516 1.90603 1.91218 1.92519 1.86973 1.92484 1.90604 1.92516 1.92518 1.91216 1.86974 1.91031 1.92298 1.91967 1.91897 1.91952 1.87216 1.91031 1.91967 1.92298 1.91952 1.91897 1.87216 1.91195 1.92006 1.92129 1.92005 1.92129 1.86887 1.91686 2.15062 2.21571 1.83399 2.14014 2.30905 1.92868 2.11480 2.23970 0.00016 -3.14141 3.14147 -0.00009 -0.00057 3.14143 3.14130 0.00011 0.00033 -3.14130 -0.00071 3.14139 1.02807 -1.10174 -3.12532 -1.02805 3.12533 1.10174 -3.14159 1.01179 -1.01180 -1.02969 3.13898 1.08859 1.02997 -1.08454 -3.13494 -3.13454 1.03414 -1.01626 1.02970 -1.08859 -3.13900 -1.02996 3.13494 1.08453 3.13455 1.01626 -1.03415 3.14135 -0.00020 -1.04816 2.09347 1.04767 -2.09388 -1.04858 1.06580 3.12024 1.04855 -3.12025 -1.06582 3.14158 -1.02722 1.02721 1.05006 -3.12098 -1.06068 -1.04937 1.06277 3.12308 3.13691 -1.03413 1.02617 -1.05005 1.06069 3.12099 1.04938 -3.12307 -1.06277 -3.13690 -1.02616 1.03414 1.04537 -3.11559 -1.06148 -1.04883 1.07340 3.12750 3.13913 -1.02183 1.03228 -1.04739 3.12123 1.06345 1.04652 -1.06805 -3.12583 -3.13506 1.03356 -1.02423 1.04846 -3.12204 -1.06655 -1.04366 1.06903 3.12451 3.13777 -1.03273 1.02276 -1.04537 1.06149 3.11559 1.04882 -3.12751 -1.07341 -3.13913 -1.03226 1.02183 1.04738 -1.06345 -3.12123 -1.04653 3.12582 1.06805 3.13505 1.02421 -1.03356 -1.04845 3.12204 1.06656 1.04366 -1.06903 -3.12451 -3.13777 1.03272 -1.02276 0.00079 -3.14135 -3.14127 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000054 0.003246 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478179e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 13 14 31 13 15 7 8 9 13 7 10 11 16 8 10 12 17 9 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 32 33 1.3996 1.4014 1.0188 1.3525 1.4047 1.5571 1.5663 1.5663 1.5117 1.5506 1.5529 1.5529 1.1079 1.552 1.5531 1.5528 1.1082 1.552 1.5531 1.5528 1.1082 1.1059 1.1059 1.1106 1.1078 1.1078 1.1106 1.1087 1.1086 1.1086 1.1087 1.1084 1.1097 1.3955 1.0865 1.0875 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 13 14 13 7 7 7 8 8 9 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 19 3 3 3 5 5 21 3 3 3 6 6 23 4 4 4 5 5 25 4 4 4 6 6 27 5 5 5 6 6 29 1 1 2 1 1 15 2 2 14 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 31 31 15 8 9 13 9 13 13 10 11 16 11 16 16 10 12 17 12 17 17 11 12 18 12 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 6 29 30 29 30 30 2 3 3 15 32 32 14 33 33 108.3805 125.9571 125.6624 106.2132 108.6895 108.69 109.7963 108.4215 110.5941 110.5958 109.6372 109.6381 108.9411 109.4321 109.5889 109.5896 109.3357 109.489 109.1006 109.5222 109.7056 109.673 109.3351 109.4892 109.1007 109.5219 109.7056 109.6734 110.2135 109.3428 109.3423 110.797 110.7968 106.2585 110.294 110.3335 109.1907 109.5663 110.3144 107.0885 110.2941 109.1912 110.3339 110.3141 109.5648 107.0892 109.4446 110.1808 109.997 109.9644 109.982 107.2476 109.4451 109.9976 110.1812 109.9817 109.964 107.2468 109.5482 110.0227 110.0748 110.0223 110.0749 107.0682 109.8329 123.1735 126.9936 105.0545 122.6413 132.3041 110.5189 121.2212 128.26 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 14 14 31 31 13 13 31 31 15 15 13 13 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 8 8 8 13 13 13 7 7 8 8 9 9 10 10 10 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 10 10 10 16 16 16 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 11 11 11 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 9 11 11 11 18 18 18 1 1 32 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 13 13 13 13 14 14 14 14 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 2 3 2 3 15 32 15 32 1 3 14 33 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 3 19 20 3 19 20 3 19 20 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 21 22 3 21 22 3 21 22 4 25 26 4 25 26 4 25 26 6 29 30 6 29 30 6 29 30 3 23 24 3 23 24 3 23 24 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 2 33 2 -0.0036 -180.0079 180.0016 -0.0028 0.0163 180.0065 180.0112 0.0014 -0.0108 -180.0062 0.0216 180.0072 58.9076 -63.1143 -179.071 -58.9063 179.0717 63.1151 -180.0005 57.9776 -57.9791 -59.005 179.8084 62.3699 58.9792 -62.2074 -179.646 -179.6055 59.2079 -58.2306 59.0052 -62.3698 -179.8097 -58.9787 179.6463 62.2064 179.6069 58.232 -59.208 179.9906 -0.0146 -60.0709 119.9239 60.0505 -119.9546 -60.0794 61.0786 178.7634 60.0777 -178.7643 -61.0795 179.9999 -58.8422 58.8426 60.1458 -178.8215 -60.7926 -60.1368 60.8959 178.9248 179.67 -59.2973 58.7316 -60.145 60.7937 178.8222 60.137 -178.9243 -60.8958 -179.6702 -58.7315 59.2971 59.9172 -178.4403 -60.7872 -60.0732 61.5694 179.2225 179.8956 -58.4618 59.1913 -60.0085 178.8277 60.939 59.9614 -61.2024 -179.0911 -179.6148 59.2214 -58.6673 60.0816 -178.8478 -61.0873 -59.7944 61.2762 179.0366 179.7619 -59.1674 58.593 -59.9173 60.7876 178.4405 60.0725 -179.2226 -61.5697 -179.8956 -59.1907 58.4622 60.0082 -60.9402 -178.8275 -59.9615 179.0902 61.2028 179.6144 58.666 -59.2213 -60.0812 178.8479 61.0876 59.7941 -61.2767 -179.037 -179.7621 59.1671 -58.5932 -0.0234 -180.0077 -180.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220787 0.000000 2.478505 2.495194 0.000000 5.031188 4.385131 2.561268 0.000000 4.494362 4.874648 2.553458 2.512535 0.000000 4.494064 4.874634 2.553369 2.512377 2.520900 0.000000 3.799266 2.855570 1.558771 1.538706 2.939919 2.939825 0.000000 3.062209 3.564058 1.557305 2.947798 1.538824 2.957341 2.506852 0.000000 3.061840 3.564159 1.557364 2.947816 2.957508 1.538822 2.506925 2.530200 0.000000 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4.383723 4.150481 4.993355 2.491281 3.773309 2.568278 3.810808 4.347900 0.000000 2.792873 3.959703 2.197990 3.953063 3.361607 2.160956 3.479568 2.803665 1.098045 4.307550 3.458429 2.753349 2.764546 4.049870 4.578182 4.984075 4.175264 2.470623 4.345049 3.775852 2.630100 3.810899 1.757067 0.000000 6.329202 6.114189 3.993269 2.170966 2.170980 3.337628 3.465706 3.467320 4.298068 1.096914 2.755808 2.757961 5.397539 7.503725 7.358299 2.494860 2.491664 4.145959 3.748309 4.304771 4.300838 3.752024 5.016225 5.020303 0.000000 5.513946 5.024170 3.374648 2.171318 2.171008 3.947059 2.755857 2.754418 4.300439 1.096981 3.465412 3.465727 4.507030 6.519167 6.234622 2.492488 2.495352 4.979177 2.544390 3.748359 3.742655 2.545230 5.021968 5.034440 1.762065 0.000000 5.513505 5.024177 3.374553 2.171149 3.947108 2.170941 2.755784 4.300275 2.754355 3.465490 1.096971 3.465755 4.507001 6.518771 6.234815 2.492469 4.979158 2.495353 3.748377 2.544471 5.034225 5.021855 2.545140 3.742652 3.754236 4.310500 0.000000 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0.51785 0.25332 0.52206 0.29625 0.52015 0.27834 0.51972 0.27629 0.51972 0.27626 0.52015 0.27833 0.51976 0.27332 0.52054 0.28629 0.49568 0.19968 0.51468 0.22643 0.51941 0.22467 0.8957 -3.4947 0.0001 3.6077 -87.5910 -87.8848 -91.3071 8.4673 -0.0004 0.0009 1.3367 1.0428 -2.3795 8.4673 -0.0004 0.0009 -40.3435 -14.1179 -0.0004 -13.1149 -16.0242 0.0052 1.9041 3.0615 0.0018 -0.0046 -2590.7130 -659.5469 -538.0947 29.0894 -0.0075 41.5043 0.0010 0.0122 -0.0020 -546.1111 -590.7946 -204.6509 0.0095 -0.0027 -6.8953 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252233 0.000000 2.561078 2.564160 0.000000 5.097048 4.421160 2.548965 0.000000 4.582734 4.945300 2.558907 2.535576 0.000000 4.582643 4.945473 2.558912 2.535581 2.536883 0.000000 3.849441 2.878684 1.557086 1.550573 2.976800 2.976816 0.000000 3.131742 3.629131 1.566251 2.970081 1.551991 2.975720 2.537839 0.000000 3.131606 3.629359 1.566252 2.970077 2.975720 1.551993 2.537847 2.541003 0.000000 5.398210 5.101477 2.992763 1.552883 1.553062 2.973822 2.536554 2.533142 3.585923 0.000000 5.398128 5.101639 2.992760 1.552877 2.973811 1.553063 2.536563 3.585918 2.533137 2.535230 0.000000 4.910403 5.558286 2.997392 2.973715 1.552782 1.552778 3.588680 2.535314 2.535316 2.536709 2.536701 0.000000 1.399561 1.352523 1.511651 3.881285 3.897521 3.897542 2.510765 2.530580 2.530605 4.372360 4.372372 4.382502 0.000000 1.401434 2.301073 3.722448 6.152384 5.874653 5.874699 4.743029 4.372793 4.372853 6.554381 6.554418 6.289600 2.271508 0.000000 2.219805 1.404691 3.685044 5.786245 6.022301 6.022334 4.258742 4.570958 4.570996 6.373463 6.373491 6.584288 2.205315 1.395544 0.000000 5.986309 4.970494 3.505557 1.107851 3.500158 3.500167 2.178714 3.970208 3.970207 2.189143 2.189146 3.978163 4.681898 6.921696 6.372698 0.000000 5.223451 5.754655 3.517473 3.501406 1.108234 3.502036 3.977670 2.182316 3.976999 2.191092 3.978661 2.190426 4.704063 6.493376 6.736252 4.349196 0.000000 5.223314 5.754906 3.517478 3.501408 3.502041 1.108234 3.977687 3.977000 2.182320 3.978673 2.191095 2.190428 4.704090 6.493447 6.736301 4.349203 4.350256 0.000000 4.077085 2.766990 2.188230 2.201158 3.378394 3.987810 1.105934 2.787815 3.502600 2.796823 3.508322 4.343246 2.732919 4.779632 4.122557 2.519715 4.197045 5.031205 0.000000 4.077005 2.767182 2.188225 2.201156 3.987798 3.378418 1.105936 3.502592 2.787824 3.508317 2.796843 4.343252 2.732925 4.779660 4.122573 2.519716 5.031193 4.197070 1.769476 0.000000 2.852614 4.023631 2.212535 3.983823 2.190081 3.374937 3.512808 1.110556 2.799609 3.500421 4.340779 2.782517 2.783465 4.149356 4.681115 5.027097 2.504723 4.192928 3.801029 4.364283 0.000000 3.404623 3.556208 2.195665 3.363282 2.197627 3.984809 2.782178 1.107766 3.506310 2.783375 4.334637 3.505468 2.756805 4.415160 4.455844 4.179339 2.519508 5.029415 2.573506 3.785457 1.784233 0.000000 3.404419 3.556617 2.195672 3.363274 3.984807 2.197625 2.782194 3.506313 1.107765 4.334640 2.783367 3.505466 2.756855 4.415271 4.455923 4.179336 5.029412 2.519504 3.785477 2.573526 3.808395 4.355397 0.000000 2.852478 4.023857 2.212542 3.983815 3.374930 2.190064 3.512818 2.799607 1.110557 4.340778 3.500407 2.782502 2.783504 4.149439 4.681172 5.027093 4.192917 2.504707 4.364295 3.801043 2.599157 3.808393 1.784241 0.000000 6.428465 6.182227 4.005342 2.197411 2.194787 3.368889 3.505533 3.501783 4.336518 1.108715 2.785189 2.786306 5.436404 7.624478 7.466482 2.526757 2.525106 4.192589 3.807632 4.365135 4.352875 3.793989 5.060549 5.063602 0.000000 5.587398 5.071149 3.380679 2.194975 2.194938 3.983994 2.784040 2.780225 4.336129 1.108615 3.503747 3.504715 4.529459 6.610709 6.316689 2.520255 2.521755 5.031446 2.586383 3.794714 3.788194 2.570066 5.058041 5.067164 1.785261 0.000000 5.587275 5.071446 3.380689 2.194977 3.983989 2.194937 2.784069 4.336134 2.780223 3.503753 1.108616 3.504707 4.529495 6.610787 6.316752 2.520268 5.031439 2.521746 3.794743 2.586427 5.067170 5.058048 2.570060 3.788186 3.795704 4.357488 0.000000 6.428395 6.182365 4.005341 2.197410 3.368879 2.194784 3.505543 4.336513 3.501778 2.785192 1.108715 2.786296 5.436415 7.624510 7.466507 2.526766 4.192577 2.525102 4.365139 3.807653 5.063606 5.060549 3.793980 4.352856 2.574930 3.795705 1.785254 0.000000 6.017950 6.570299 4.009136 3.371647 2.195049 2.195040 4.340534 3.503510 3.503509 2.787602 2.787591 1.108391 5.444801 7.394348 7.650100 4.195302 2.524731 2.524726 5.071443 5.071450 3.790060 4.359866 4.359858 3.790041 2.577443 3.797506 3.797490 2.577428 0.000000 4.753707 5.840021 3.389846 3.984915 2.196714 2.196712 4.340403 2.786060 2.786066 3.506516 3.506511 1.109722 4.548314 6.154783 6.679803 5.031995 2.522497 2.522503 5.067487 5.067495 2.571648 3.797965 3.797969 2.571635 3.797565 4.359620 4.359615 3.797557 1.783831 0.000000 1.018831 3.229966 2.859087 5.375666 4.440926 4.440707 4.340519 3.103300 3.102989 5.504059 5.503879 4.589930 2.161325 2.160301 3.208131 6.363830 4.974693 4.974360 4.684632 4.684483 2.495279 3.557432 3.556974 2.494896 6.458735 5.798754 5.798471 6.458578 5.686784 4.217552 0.000000 2.187959 3.369133 4.695390 7.178969 6.708968 6.709017 5.803786 5.207446 5.207509 7.511496 7.511537 7.058639 3.306129 1.086524 2.273589 7.981418 7.244801 7.244879 5.846355 5.846384 4.805193 5.254551 5.254667 4.805280 8.567410 7.573854 7.573936 8.567446 8.166673 6.786054 2.582940 0.000000 3.284988 2.177013 4.666689 6.577506 7.002382 7.002428 5.027668 5.569205 5.569257 7.230432 7.230472 7.614964 3.235891 2.238232 1.087481 7.042082 7.711661 7.711730 4.769057 4.769084 5.728634 5.351436 5.351540 5.728705 8.323310 7.088763 7.088850 8.323348 8.664725 7.751631 4.248823 2.800701 0.000000 1.3992339 0.4304072 0.4110245 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7629 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.541142858110 -614.586386178103 -0.045243319993 -614.827589292389 -0.241203114286 -614.822479742916 0.005109549473 -614.849318326472 -0.026838583555 -614.850546135632 -0.001227809160 -614.850577827422 -0.000031691790 -614.850581108420 -0.000003280998 -614.850356082067 0.000225026353 -614.850356884993 -0.000000802926 -614.850356840936 0.000000044057 -614.850357020870 -0.000000179934 -614.850357029628 -0.000000008758 -614.850357030018 -0.000000000390 -614.850357030126 -0.000000000108 -614.850357030114 0.000000000012 -614.850357030 16 6.126079420834e+02 -3.557968282691e+03 1.265969715036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52377734e-01 -1.37493748e+00 4.70057229e-05 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 7 7 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 1 1 1 1 1 0.005186945 -0.021716696 -0.000004631 -0.006098232 0.032195604 0.000091051 0.023995631 0.008617275 -0.000022803 -0.003059856 -0.004391306 0.000099926 -0.001181082 0.000615689 -0.002922068 -0.001182424 0.000536309 0.002892639 -0.003666319 0.003811048 0.000035761 -0.000770579 -0.002255358 0.001449272 -0.000780095 -0.002269875 -0.001389598 0.002928529 0.001853180 0.002373244 0.002997490 0.001800359 -0.002466574 0.002310554 -0.001974411 -0.000015461 0.049391786 -0.010693509 -0.000059529 -0.028329599 -0.013376431 0.000054782 -0.034542726 0.016300505 -0.000084393 0.001380369 0.007278521 -0.000005156 0.001664940 -0.003915325 0.006451386 0.001670602 -0.003892891 -0.006417586 -0.004216563 0.001268455 0.003643320 -0.004231984 0.001282363 -0.003677615 -0.003332943 -0.007889211 -0.000262923 -0.003137057 0.004361355 0.003662045 -0.003141747 0.004365015 -0.003678728 -0.003315927 -0.007851882 0.000272509 0.007796983 -0.000442007 0.000343092 -0.002415684 0.003685094 0.006110669 -0.002419386 0.003684891 -0.006120363 0.007798048 -0.000435728 -0.000345630 0.007350130 -0.000507690 -0.000004334 -0.002677506 -0.007828514 -0.000003991 0.003237444 -0.004379861 0.000001589 -0.004570515 -0.000842319 0.000002780 -0.004639225 0.003007352 -0.000002679 0.049391786 0.009137044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.860514594053 -614.860522634647 -0.000008040594 -614.860521046205 0.000001588442 -614.860525951958 -0.000004905753 -614.860526353802 -0.000000401844 -614.860526365119 -0.000000011317 -614.860526366148 -0.000000001029 -614.860526366474 -0.000000000326 -614.860526366422 0.000000000052 -614.860526366 9 6.116546445203e+02 -3.530047818567e+03 1.252635930425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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0.29728 0.49330 0.20822 0.51130 0.23283 0.51467 0.23420 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 N N 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 H H H H H -0.390928 -0.071288 0.360188 -0.103129 -0.095294 -0.095304 -0.546573 -0.526689 -0.526683 -0.450740 -0.450732 -0.450479 0.087613 -0.234390 -0.328883 0.198441 0.197436 0.197436 0.225960 0.225944 0.177059 0.222787 0.222786 0.177038 0.195046 0.197350 0.197349 0.195045 0.200543 0.187630 0.298473 0.255864 0.251124 0.00000 3.45446243e-01 -1.35386846e+00 1.43206376e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8780 -3.4412 0.0004 3.5514 -86.9054 -88.1099 -91.8299 8.3504 -0.0014 -0.0011 2.0430 0.8385 -2.8815 8.3504 -0.0014 -0.0011 -46.0942 -14.7060 -0.0013 -13.6354 -15.9523 0.0044 2.7187 3.2585 0.0036 0.0055 -2643.3464 -675.2903 -546.7610 33.4258 0.0094 46.3156 0.0065 0.0337 0.0129 -562.2724 -611.9611 -209.0735 -0.0204 -0.0005 -4.8853 0 -614.8605264 9.876E-9 1.404E-4 1.5189113,0.623407,-2.1423183,6.2082977,-0.0010228,-0.0008078 C01 [X(C13H18N2)] 0.3454462 -1.3538685 0.0001432 @ 0.000047071 0.000310993 0.000021034 0.000043190 0.000390685 -0.000041198 0.000101828 0.000242210 0.000002157 -0.000204747 0.000056592 0.000003969 -0.000002410 -0.000092142 0.000011625 -0.000003064 -0.000091530 -0.000010704 0.000076682 0.000058442 -0.000000717 -0.000082730 -0.000100356 0.000204602 -0.000084070 -0.000099348 -0.000203666 0.000069351 0.000068886 0.000091095 0.000071258 0.000066601 -0.000096129 -0.000011719 -0.000100476 0.000000071 -0.000152313 -0.000772573 0.000005739 0.000188626 0.000411233 -0.000038926 -0.000395241 -0.000529689 0.000048590 0.000081378 -0.000058893 -0.000000779 0.000020179 0.000028687 -0.000022916 0.000019834 0.000028559 0.000022966 -0.000001108 -0.000033309 -0.000039652 -0.000000979 -0.000033276 0.000039547 0.000040118 0.000083022 -0.000067164 0.000072148 -0.000025742 -0.000076474 0.000071882 -0.000026173 0.000076307 0.000039307 0.000082220 0.000066996 -0.000055125 -0.000036623 -0.000016076 0.000004244 -0.000040408 -0.000072013 0.000003652 -0.000040375 0.000072950 -0.000055487 -0.000036711 0.000016978 -0.000047941 0.000010196 0.000000183 0.000015842 0.000067074 0.000000074 0.000006826 0.000073048 0.000002589 0.000027310 0.000026990 -0.000005693 0.000096207 0.000112185 0.000004636 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000064479 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31388.inp" -scrdir="/scratch/" chk=000064479-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 000064479 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 14 14 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 1 1 1 1 1 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 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 1.0078250 1.0078250 2 2 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 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 (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| 0.000774 0.000141 0.006829 0.002212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.102270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.8967715697 186 432 186 55 55 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 33 33 33 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252233 0.000000 2.561078 2.564160 0.000000 5.097048 4.421159 2.548965 0.000000 4.582734 4.945300 2.558906 2.535576 0.000000 4.582642 4.945473 2.558912 2.535581 2.536883 0.000000 3.849441 2.878684 1.557086 1.550573 2.976800 2.976816 0.000000 3.131741 3.629130 1.566250 2.970080 1.551991 2.975720 2.537838 0.000000 3.131606 3.629358 1.566252 2.970076 2.975720 1.551993 2.537847 2.541003 0.000000 5.398210 5.101477 2.992764 1.552883 1.553062 2.973823 2.536554 2.533143 3.585924 0.000000 5.398128 5.101638 2.992761 1.552877 2.973811 1.553063 2.536563 3.585917 2.533137 2.535230 0.000000 4.910403 5.558286 2.997393 2.973715 1.552782 1.552778 3.588680 2.535315 2.535317 2.536709 2.536701 0.000000 1.399561 1.352523 1.511650 3.881285 3.897520 3.897541 2.510765 2.530579 2.530605 4.372359 4.372372 4.382502 0.000000 1.401434 2.301073 3.722447 6.152383 5.874652 5.874698 4.743028 4.372792 4.372852 6.554380 6.554418 6.289600 2.271507 0.000000 2.219805 1.404691 3.685043 5.786245 6.022300 6.022334 4.258742 4.570957 4.570996 6.373463 6.373490 6.584288 2.205315 1.395544 0.000000 5.986309 4.970494 3.505557 1.107851 3.500159 3.500167 2.178714 3.970208 3.970207 2.189143 2.189147 3.978163 4.681898 6.921696 6.372698 0.000000 5.223451 5.754654 3.517473 3.501406 1.108234 3.502037 3.977670 2.182317 3.976999 2.191092 3.978661 2.190426 4.704063 6.493376 6.736251 4.349196 0.000000 5.223313 5.754905 3.517478 3.501407 3.502040 1.108234 3.977686 3.977000 2.182320 3.978673 2.191094 2.190428 4.704090 6.493446 6.736300 4.349203 4.350256 0.000000 4.077086 2.766990 2.188230 2.201157 3.378394 3.987810 1.105935 2.787814 3.502601 2.796823 3.508322 4.343246 2.732919 4.779632 4.122557 2.519715 4.197044 5.031205 0.000000 4.077005 2.767183 2.188225 2.201156 3.987798 3.378417 1.105936 3.502591 2.787823 3.508316 2.796843 4.343252 2.732925 4.779659 4.122573 2.519716 5.031193 4.197069 1.769476 0.000000 2.852613 4.023630 2.212534 3.983822 2.190080 3.374937 3.512807 1.110556 2.799609 3.500421 4.340779 2.782517 2.783464 4.149356 4.681114 5.027097 2.504723 4.192927 3.801028 4.364282 0.000000 3.404623 3.556207 2.195665 3.363281 2.197627 3.984809 2.782177 1.107766 3.506310 2.783375 4.334636 3.505468 2.756804 4.415159 4.455844 4.179339 2.519507 5.029415 2.573506 3.785456 1.784233 0.000000 3.404418 3.556616 2.195673 3.363274 3.984807 2.197625 2.782194 3.506313 1.107765 4.334640 2.783368 3.505466 2.756855 4.415271 4.455923 4.179336 5.029412 2.519503 3.785477 2.573526 3.808395 4.355397 0.000000 2.852478 4.023857 2.212542 3.983815 3.374930 2.190064 3.512818 2.799607 1.110557 4.340779 3.500407 2.782502 2.783504 4.149438 4.681172 5.027094 4.192918 2.504707 4.364296 3.801043 2.599157 3.808393 1.784241 0.000000 6.428465 6.182227 4.005342 2.197411 2.194786 3.368889 3.505533 3.501782 4.336518 1.108714 2.785190 2.786305 5.436403 7.624477 7.466481 2.526758 2.525105 4.192589 3.807632 4.365134 4.352874 3.793988 5.060549 5.063602 0.000000 5.587398 5.071149 3.380680 2.194975 2.194938 3.983995 2.784040 2.780224 4.336129 1.108615 3.503747 3.504715 4.529458 6.610708 6.316689 2.520255 2.521754 5.031446 2.586383 3.794713 3.788194 2.570065 5.058041 5.067164 1.785261 0.000000 5.587275 5.071445 3.380689 2.194977 3.983989 2.194937 2.784069 4.336133 2.780223 3.503753 1.108616 3.504707 4.529495 6.610786 6.316752 2.520267 5.031439 2.521746 3.794743 2.586426 5.067169 5.058048 2.570061 3.788186 3.795704 4.357488 0.000000 6.428394 6.182364 4.005341 2.197410 3.368879 2.194784 3.505542 4.336513 3.501778 2.785192 1.108715 2.786295 5.436414 7.624510 7.466506 2.526766 4.192577 2.525102 4.365139 3.807653 5.063605 5.060549 3.793980 4.352856 2.574930 3.795705 1.785254 0.000000 6.017951 6.570299 4.009137 3.371648 2.195049 2.195041 4.340535 3.503511 3.503510 2.787603 2.787592 1.108391 5.444802 7.394348 7.650100 4.195302 2.524732 2.524727 5.071444 5.071450 3.790061 4.359866 4.359859 3.790042 2.577444 3.797506 3.797491 2.577428 0.000000 4.753707 5.840020 3.389846 3.984915 2.196714 2.196712 4.340403 2.786060 2.786067 3.506517 3.506511 1.109723 4.548314 6.154782 6.679803 5.031995 2.522498 2.522504 5.067488 5.067495 2.571648 3.797965 3.797969 2.571636 3.797565 4.359620 4.359615 3.797557 1.783832 0.000000 1.018832 3.229966 2.859086 5.375665 4.440925 4.440707 4.340519 3.103300 3.102989 5.504059 5.503879 4.589930 2.161325 2.160301 3.208131 6.363830 4.974693 4.974359 4.684632 4.684483 2.495278 3.557432 3.556974 2.494896 6.458735 5.798753 5.798471 6.458578 5.686784 4.217552 0.000000 2.187960 3.369133 4.695390 7.178969 6.708968 6.709017 5.803786 5.207446 5.207509 7.511497 7.511537 7.058640 3.306129 1.086525 2.273589 7.981418 7.244802 7.244879 5.846355 5.846384 4.805193 5.254551 5.254668 4.805280 8.567410 7.573854 7.573937 8.567446 8.166674 6.786054 2.582940 0.000000 3.284987 2.177013 4.666688 6.577505 7.002381 7.002428 5.027668 5.569204 5.569256 7.230432 7.230472 7.614964 3.235891 2.238232 1.087481 7.042082 7.711660 7.711729 4.769056 4.769084 5.728633 5.351436 5.351540 5.728704 8.323310 7.088763 7.088849 8.323347 8.664726 7.751631 4.248823 2.800700 0.000000 C13H18N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,12,7,8,9,4,5,6,13,3,1,2/E:(3,4,5)(6,7,8)(9,10,11)/CRV:1.3,2.3,12.3,15.2/rA:33NN2CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2s3;s1;s2s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3992341 0.4304072 0.4110246 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= 8001 NPrTT= 40272 LenC2= 7629 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -614.572079976198 -614.606233683743 -0.034153707546 -614.832080234813 -0.225846551070 -614.820693192595 0.011387042218 -614.859196194213 -0.038503001618 -614.860555860171 -0.001359665958 -614.860585007654 -0.000029147483 -614.860590862042 -0.000005854388 -614.860535122248 0.000055739794 -614.860535440989 -0.000000318741 -614.860535808270 -0.000000367281 -614.860536157182 -0.000000348911 -614.860536178183 -0.000000021002 -614.860536178413 -0.000000000229 -614.860536178567 -0.000000000154 -614.860536178558 0.000000000008 -614.860536179 16 6.116545854147e+02 -3.530047861214e+03 1.252635968051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.79D+02 6.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 5.87D+01 2.02D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.91D-01 6.44D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 5.27D-05 7.57D-04. 58 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 6.95D-09 1.13D-05. 6 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 9.77D-13 9.37D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 5.15D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.689 0.078 131.897 -0.002 -0.005 109.760 259.946 0.241 254.929 -0.004 -0.015 183.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2236.400S 2017-05-31T14:17:28.000+02:00 -14.04678 -13.97279 -9.94669 -9.92664 -9.91563 -9.90586 -9.89645 -9.89644 -9.89139 -9.89139 -9.89029 -9.88622 -9.88220 -9.88219 -9.87610 -0.92395 -0.78922 -0.78638 -0.71335 -0.69082 -0.68744 -0.65320 -0.59709 -0.59481 -0.55760 -0.53720 -0.52690 -0.51991 -0.50926 -0.47306 -0.45013 -0.40176 -0.39780 -0.39689 -0.39374 -0.38824 -0.38302 -0.37469 -0.35551 -0.34947 -0.34947 -0.34088 -0.33921 -0.33797 -0.28549 -0.28333 -0.28257 -0.28009 -0.27805 -0.24756 -0.23985 -0.23938 -0.23810 -0.20323 -0.19156 -0.00828 0.02785 0.04004 0.07831 0.10447 0.10597 0.10890 0.11292 0.12083 0.12298 0.12652 0.13557 0.14267 0.14508 0.14885 0.15700 0.16059 0.16925 0.17113 0.18018 0.18975 0.19493 0.19873 0.19950 0.20419 0.20549 0.21251 0.22060 0.22926 0.23124 0.23351 0.23858 0.26738 0.27493 0.27723 0.27934 0.28376 0.29018 0.29942 0.30647 0.30897 0.31613 0.33464 0.34127 0.34776 0.35928 0.36020 0.37089 0.37802 0.39630 0.40008 0.40556 0.42350 0.45003 0.45018 0.45642 0.46428 0.47091 0.47679 0.47787 0.49674 0.50793 0.51347 0.51487 0.51885 0.54086 0.54537 0.55058 0.59183 0.60604 0.62175 0.62255 0.66293 0.70239 0.70747 0.72069 0.72732 0.73193 0.76451 0.79934 0.82248 0.82301 0.84165 0.85070 0.88243 0.91487 0.93509 0.94451 0.95455 0.97881 1.04486 1.04559 1.04689 1.05661 1.07788 1.09196 1.11227 1.13939 1.14906 1.16774 1.18851 1.20075 1.21283 1.22576 1.24337 1.24546 1.25658 1.31964 1.32689 1.34194 1.38085 1.40252 1.47675 1.48653 1.53820 1.57588 22.42853 22.44140 22.56685 22.59677 22.60640 22.63488 22.65820 22.68130 22.68549 22.69295 22.69703 22.71215 22.75387 31.45897 31.58682 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 N N 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 H H H H H -0.390935 -0.071292 0.360203 -0.103186 -0.095299 -0.095308 -0.546539 -0.526716 -0.526710 -0.450704 -0.450696 -0.450495 0.087596 -0.234388 -0.328882 0.198446 0.197442 0.197443 0.225960 0.225944 0.177066 0.222796 0.222795 0.177045 0.195043 0.197345 0.197344 0.195042 0.200544 0.187634 0.298475 0.255864 0.251124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.092460 -0.071292 0.360203 0.095260 0.102143 0.102134 -0.094634 -0.126855 -0.126870 -0.058315 -0.058310 -0.062317 0.087596 0.021477 -0.077758 0.00000 3.37390213e-01 -1.35589694e+00 1.43166750e-04 1.70688510e+02 7.82117377e-02 1.31897192e+02 -2.07603331e-03 -4.87200705e-03 1.09759511e+02 -25.4614 -0.0006 -0.0005 0.0002 3.1336 12.5213 19.3068 96.7578 127.8578 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 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|A|A|A|A|A|A|A|A|A 5.0319 96.7565 127.7469 268.6909 276.7483 284.7410 292.7844 371.5336 378.1485 397.0086 406.5836 428.4981 443.9672 451.3701 626.7226 635.4021 635.9887 647.6419 670.4720 715.7632 732.1735 759.2058 805.2917 810.7149 835.6828 844.0380 867.4819 869.3179 870.3445 899.8400 934.7623 938.3721 941.9151 967.5957 969.4421 980.4183 1041.3053 1041.6840 1048.6162 1049.0708 1075.2229 1100.1444 1100.5045 1102.2454 1104.5931 1105.6890 1111.2368 1156.8619 1179.6187 1181.5920 1235.9025 1254.3557 1261.6221 1284.7861 1288.1817 1289.4504 1304.7063 1310.4997 1314.0892 1323.1316 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