Gaussian 09 GINC-KIMIK2077 CBGUSER 000210533 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1762.inp" -scrdir="/scratch/" chk=000210533.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 000210533 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 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 5 7 4 9 17 6 5 6 8 10 11 12 18 19 20 13 21 22 23 24 25 14 26 15 27 28 29 30 16 31 16 32 33 1.3709 1.4104 1.4404 1.4259 1.4944 1.0272 1.3624 1.4062 1.4467 1.4747 1.4775 1.4051 1.4069 1.1016 1.1013 1.101 1.5296 1.1122 1.1132 1.102 1.0999 1.101 1.3971 1.0882 1.3954 1.0921 1.0945 1.0976 1.0956 1.3981 1.0896 1.3996 1.09 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 9 1 2 2 5 1 1 4 3 3 4 1 1 11 5 5 5 18 18 19 2 2 2 13 13 21 6 6 6 23 23 24 7 7 14 7 7 15 9 9 9 28 28 29 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 9 17 17 6 5 6 6 4 8 8 4 10 10 11 12 12 18 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 16 31 31 16 32 32 15 33 33 111.4982 119.8439 128.6539 113.8152 110.3545 110.053 106.7796 129.0239 124.6208 106.1756 105.8265 124.7147 129.4036 109.72 122.7974 127.4823 119.8264 119.2858 120.8856 112.6427 111.1358 111.4525 106.347 107.686 107.2776 114.4033 108.7491 106.3884 110.0267 110.3522 106.5765 110.6961 111.2148 111.748 107.9531 107.8658 107.1863 119.0421 120.726 120.22 119.1044 120.0384 120.8524 112.1152 111.1828 111.134 107.5763 107.3499 107.2476 120.5074 119.5442 119.9466 120.4544 119.5927 119.9529 119.991 120.04 119.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 3 3 7 7 3 3 5 5 9 9 17 17 4 4 4 17 17 17 1 1 2 2 6 6 2 2 5 5 1 1 1 4 4 4 3 3 3 4 4 4 1 1 12 12 1 1 11 11 2 2 2 21 21 21 22 22 22 7 7 26 26 7 7 27 27 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 9 9 6 6 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 6 4 8 4 8 11 12 11 12 5 6 5 6 13 21 22 13 21 22 4 10 1 8 1 8 3 10 3 10 18 19 20 18 19 20 23 24 25 23 24 25 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 0.0774 179.4168 -0.0169 177.4969 -179.2831 -1.7693 138.3663 -41.1037 -42.4209 138.1091 110.8285 -74.7344 -13.4703 160.9667 -71.7834 51.661 166.109 52.6776 176.1219 -69.43 -0.1063 -179.8994 175.1885 -2.1666 -0.0469 -177.402 -175.4057 4.3752 0.0969 179.8777 -25.7057 -144.9288 95.465 151.1982 31.975 -87.6311 146.7588 -93.2345 26.5077 -32.9958 87.011 -153.2469 179.1227 -2.1319 -1.416 177.3295 -179.4992 1.2917 1.0366 -178.1725 -61.9893 58.4786 177.8663 175.2561 -64.276 55.1117 57.9281 178.396 -62.2163 0.7204 -179.7794 -178.0315 1.4687 0.0447 -179.9509 179.2471 -0.7484 0.3395 179.9197 -179.1587 0.4215 -0.7284 179.6911 179.2671 -0.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 198 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= 8515 NPrTT= 43165 LenC2= 7787 LenP2D= 25723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00375 0.00417 0.00850 0.01098 0.01317 0.01356 0.01408 0.01506 0.01571 0.01675 0.01898 0.02034 0.02079 0.02101 0.02106 0.02120 0.02123 0.02127 0.02176 0.03635 0.03950 0.04326 0.05276 0.05532 0.05591 0.07139 0.07352 0.07504 0.07535 0.09579 0.13020 0.13741 0.14733 0.15877 0.15960 0.15979 0.15999 0.16000 0.16001 0.16004 0.16007 0.16020 0.16041 0.16085 0.16136 0.16537 0.20320 0.21681 0.22017 0.22049 0.22175 0.23658 0.24846 0.24943 0.24969 0.25235 0.28731 0.29887 0.31285 0.31744 0.32324 0.32449 0.33464 0.33475 0.33564 0.33621 0.33713 0.33772 0.34036 0.34228 0.34493 0.34643 0.34728 0.34831 0.34929 0.35171 0.35238 0.36458 0.37439 0.39918 0.40254 0.41093 0.41636 0.42604 0.43144 0.44793 0.45260 0.45743 0.45943 0.50061 0.51259 0.52547 RFO step: Lambda=-7.53628497D-08. 1 2 0.00080044 0.00000035 0.00000082 0.00000079 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65168 2.65768 2.70241 2.67881 2.80207 1.93639 2.57281 2.66804 2.72518 2.84031 2.83819 2.68068 2.68331 2.08746 2.08730 2.09297 2.92691 2.08642 2.09059 2.08914 2.09253 2.08349 2.66908 2.06409 2.66202 2.06439 2.09098 2.08813 2.09092 2.66938 2.07084 2.67546 2.07069 2.06974 1.94924 2.05354 2.27914 2.09478 1.98915 1.97517 1.83725 2.22395 2.20433 1.85237 1.84779 2.19410 2.23892 1.93811 2.09969 2.24518 2.12580 2.06929 2.08777 1.96025 1.91253 1.97049 1.87292 1.88018 1.86240 1.99967 1.89080 1.87683 1.91071 1.92069 1.85970 1.92915 1.95827 1.91616 1.87623 1.90189 1.88052 2.09218 2.10654 2.08392 2.09296 2.06836 2.12181 1.93944 1.92726 1.93469 1.88744 1.88451 1.88879 2.10622 2.08090 2.09593 2.10665 2.08209 2.09444 2.08026 2.10105 2.10184 -0.00621 3.08693 0.00623 3.07883 -3.07884 -0.00625 2.68431 -0.42981 -0.51657 2.65249 2.16249 -1.06649 -0.26277 2.79143 -1.17523 0.96333 2.96699 1.25531 -2.88931 -0.88565 0.00372 -3.11755 3.06464 -0.00557 -0.00366 -3.07388 -3.06941 0.04971 -0.00004 3.11909 -0.74077 -2.82063 1.38939 2.31624 0.23638 -1.83678 2.34577 -1.84342 0.24715 -0.77154 1.32246 -2.87016 3.14143 -0.03556 -0.02791 3.07828 3.13368 0.00409 0.01895 -3.11065 -1.08476 1.00969 3.10273 3.07069 -1.11805 0.97499 1.03231 3.12676 -1.06338 0.01605 3.13958 -3.09060 0.03293 0.00207 3.13963 3.13128 -0.01434 0.00490 3.13736 -3.11847 0.01398 -0.01401 3.13673 3.13164 -0.00080 0.00011 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00007 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 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 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00014 -0.00004 -0.00004 -0.00006 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 0.00007 0.00005 0.00015 0.00010 -0.00005 0.00009 -0.00007 -0.00003 0.00009 -0.00007 -0.00003 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00006 0.00005 0.00000 -0.00008 0.00004 0.00006 0.00004 0.00002 0.00005 -0.00006 -0.00003 -0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00036 0.00000 -0.00006 -0.00042 -0.00049 0.00002 -0.00016 0.00046 0.00029 0.00008 0.00002 -0.00039 -0.00045 -0.00048 -0.00051 -0.00051 0.00001 -0.00002 -0.00002 0.00002 -0.00006 -0.00004 0.00003 0.00001 0.00008 0.00003 0.00011 -0.00002 0.00007 0.00046 0.00057 0.00046 0.00039 0.00049 0.00039 0.00046 0.00045 0.00044 0.00036 0.00035 0.00035 -0.00015 -0.00018 0.00002 -0.00001 0.00016 0.00013 -0.00001 -0.00003 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00019 -0.00006 0.00001 0.00007 0.00005 0.00003 -0.00004 -0.00007 0.00014 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00006 -0.00009 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00015 0.00019 -0.00003 -0.00013 -0.00020 -0.00003 -0.00004 0.00006 -0.00003 0.00008 0.00004 -0.00011 0.00001 -0.00014 0.00012 0.00007 -0.00005 -0.00001 0.00008 0.00005 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 0.00007 -0.00001 0.00005 -0.00003 -0.00008 0.00012 0.00000 0.00002 -0.00002 -0.00009 -0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00004 0.00010 0.00004 -0.00003 -0.00004 -0.00002 -0.00006 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 0.00016 -0.00004 0.00015 -0.00019 0.00000 0.00031 0.00030 0.00047 0.00046 -0.00070 -0.00095 -0.00014 -0.00039 -0.00015 -0.00003 -0.00009 -0.00068 -0.00056 -0.00063 0.00000 0.00015 -0.00017 -0.00037 0.00004 -0.00016 0.00019 0.00002 -0.00002 -0.00019 -0.00056 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-0.00001 0.00010 -0.00008 0.00001 0.00004 -0.00005 0.00011 0.00007 -0.00003 -0.00006 -0.00002 -0.00008 0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00001 0.00052 -0.00004 0.00008 -0.00061 -0.00049 0.00033 0.00015 0.00093 0.00075 -0.00062 -0.00093 -0.00053 -0.00084 -0.00063 -0.00054 -0.00061 -0.00067 -0.00058 -0.00065 0.00002 0.00009 -0.00021 -0.00035 0.00005 -0.00009 0.00021 0.00013 -0.00004 -0.00012 -0.00010 -0.00002 -0.00010 0.00006 0.00015 0.00006 -0.00013 -0.00008 -0.00012 -0.00005 0.00001 -0.00003 -0.00010 -0.00003 0.00008 0.00016 0.00007 0.00015 -0.00011 -0.00003 -0.00004 0.00001 -0.00006 -0.00018 -0.00013 -0.00021 -0.00001 0.00004 -0.00004 -0.00005 0.00003 -0.00012 -0.00005 0.00011 0.00009 0.00002 0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00007 -0.00009 -0.00005 -0.00007 2.65213 2.65748 2.70239 2.67884 2.80206 1.93637 2.57276 2.66797 2.72533 2.84027 2.83816 2.68069 2.68330 2.08748 2.08728 2.09291 2.92681 2.08642 2.09065 2.08913 2.09250 2.08347 2.66907 2.06405 2.66199 2.06438 2.09093 2.08812 2.09088 2.66934 2.07083 2.67542 2.07069 2.06971 1.94916 2.05338 2.27940 2.09481 1.98918 1.97508 1.83717 2.22400 2.20432 1.85230 1.84796 2.19407 2.23879 1.93816 2.09951 2.24530 2.12584 2.06928 2.08774 1.96027 1.91263 1.97047 1.87279 1.88018 1.86242 1.99971 1.89089 1.87687 1.91071 1.92063 1.85959 1.92928 1.95822 1.91620 1.87623 1.90179 1.88049 2.09217 2.10664 2.08384 2.09297 2.06840 2.12176 1.93955 1.92733 1.93467 1.88738 1.88449 1.88871 2.10626 2.08089 2.09589 2.10668 2.08206 2.09444 2.08022 2.10108 2.10185 -0.00620 3.08745 0.00620 3.07891 -3.07945 -0.00674 2.68464 -0.42966 -0.51564 2.65324 2.16187 -1.06742 -0.26330 2.79059 -1.17586 0.96279 2.96638 1.25464 -2.88989 -0.88630 0.00373 -3.11747 3.06443 -0.00592 -0.00361 -3.07396 -3.06920 0.04984 -0.00008 3.11897 -0.74087 -2.82065 1.38930 2.31630 0.23652 -1.83672 2.34564 -1.84350 0.24703 -0.77159 1.32246 -2.87019 3.14133 -0.03559 -0.02783 3.07843 3.13375 0.00424 0.01883 -3.11068 -1.08480 1.00970 3.10267 3.07051 -1.11818 0.97479 1.03230 3.12680 -1.06342 0.01601 3.13961 -3.09072 0.03288 0.00218 3.13971 3.13131 -0.01434 0.00495 3.13742 -3.11850 0.01397 -0.01408 3.13663 3.13159 -0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000015 0.004121 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.769950e-08 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 1 1 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 5 7 4 9 17 6 5 6 8 10 11 12 18 19 20 13 21 22 23 24 25 14 26 15 27 28 29 30 16 31 16 32 33 1.4032 1.4064 1.4301 1.4176 1.4828 1.0247 1.3615 1.4119 1.4421 1.503 1.5019 1.4186 1.4199 1.1046 1.1046 1.1076 1.5489 1.1041 1.1063 1.1055 1.1073 1.1025 1.4124 1.0923 1.4087 1.0924 1.1065 1.105 1.1065 1.4126 1.0958 1.4158 1.0958 1.0953 -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 = 0.0001|-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 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 3 3 5 4 4 9 1 2 2 5 1 1 4 3 3 4 1 1 11 5 5 5 18 18 19 2 2 2 13 13 21 6 6 6 23 23 24 7 7 14 7 7 15 9 9 9 28 28 29 11 11 16 12 12 16 14 14 15 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 7 7 9 17 17 6 5 6 6 4 8 8 4 10 10 11 12 12 18 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 16 31 31 16 32 32 15 33 33 111.6831 117.6592 130.5848 120.0223 113.9699 113.169 105.2665 127.4229 126.2986 106.1329 105.8708 125.7126 128.2808 111.0456 120.3032 128.6391 121.7992 118.5618 119.6204 112.3142 109.5801 112.9006 107.3104 107.7265 106.7078 114.5729 108.3346 107.5346 109.4758 110.0472 106.5529 110.5319 112.2004 109.7878 107.5001 108.9701 107.7457 119.8733 120.696 119.4 119.9176 118.5082 121.5705 111.1218 110.4236 110.8497 108.1424 107.9743 108.2197 120.6773 119.2267 120.0878 120.7021 119.295 120.0025 119.1903 120.3813 120.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 7 3 3 7 7 3 3 5 5 9 9 17 17 4 4 4 17 17 17 1 1 2 2 6 6 2 2 5 5 1 1 1 4 4 4 3 3 3 4 4 4 1 1 12 12 1 1 11 11 2 2 2 21 21 21 22 22 22 7 7 26 26 7 7 27 27 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 5 5 5 5 7 7 7 7 4 4 4 4 9 9 9 9 9 9 6 6 5 5 5 5 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 6 4 8 4 8 11 12 11 12 5 6 5 6 13 21 22 13 21 22 4 10 1 8 1 8 3 10 3 10 18 19 20 18 19 20 23 24 25 23 24 25 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -0.356 176.868 0.3572 176.4037 -176.4048 -0.3583 153.7999 -24.6262 -29.5974 151.9765 123.9016 -61.1053 -15.0558 159.9373 -67.3358 55.1947 169.9958 71.9241 -165.5453 -50.7443 0.2129 -178.6226 175.5912 -0.3192 -0.2097 -176.1201 -175.8645 2.8484 -0.0022 178.7107 -42.4431 -161.6102 79.6064 132.7105 13.5434 -105.2399 134.4026 -105.6201 14.1606 -44.206 75.7713 -164.448 179.9908 -2.0376 -1.5994 176.3723 179.5468 0.2343 1.0855 -178.227 -62.1522 57.8508 177.7735 175.9374 -64.0596 55.8631 59.1471 179.1501 -60.9273 0.9198 179.8848 -177.0782 1.8867 0.1185 179.8873 179.4094 -0.8218 0.281 179.7573 -178.6751 0.8012 -0.8028 179.7212 179.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645908 0.000000 1.370928 3.660716 0.000000 2.246852 1.425863 2.297614 0.000000 1.410407 2.556421 2.299107 1.406171 0.000000 2.194078 2.543575 1.362398 1.446661 2.281131 0.000000 1.440372 5.025246 2.432989 3.659801 2.569386 3.560469 0.000000 2.556014 3.240533 3.709899 2.604793 1.474749 3.732156 3.151359 0.000000 4.548735 1.494398 4.426740 2.446855 3.552454 3.249405 5.916020 4.186108 0.000000 3.615470 3.157118 2.493976 2.622452 3.722800 1.477518 4.897866 5.136532 3.502129 0.000000 2.462184 5.658932 3.609363 4.410425 3.136635 4.593509 1.405132 3.177655 6.399281 5.981616 0.000000 2.456930 5.998847 2.936207 4.619549 3.713266 4.213479 1.406881 4.365414 6.985934 5.349017 2.446069 0.000000 4.807192 2.541998 4.984184 3.131658 3.751046 4.087786 5.989785 4.019883 1.529609 4.623859 6.135535 7.238756 0.000000 3.734221 7.034925 4.776108 5.780690 4.492763 5.881494 2.415038 4.389541 7.794931 7.227003 1.397132 2.805757 7.484981 0.000000 3.729987 7.308377 4.292550 5.939678 4.909196 5.590615 2.415796 5.306820 8.277533 6.715181 2.806997 1.395362 8.403307 2.422778 0.000000 4.229483 7.758369 5.054541 6.430024 5.226853 6.301208 2.789153 5.318181 8.634219 7.545851 2.426922 2.426025 8.514552 1.398118 1.399592 0.000000 3.982543 1.027181 4.297671 2.026587 2.682478 3.361354 5.236713 2.874821 2.083509 4.133593 5.719760 6.267307 2.717515 7.055770 7.503113 7.846553 0.000000 2.748585 4.226505 4.054607 3.455764 2.153875 4.374505 2.847098 1.101569 5.261358 5.826338 2.723345 3.918254 5.108243 3.715104 4.657592 4.573912 3.849771 0.000000 3.391883 2.999133 4.382077 2.825695 2.135219 4.136163 4.115432 1.101344 4.049539 5.412597 4.237355 5.214346 4.008535 5.391564 6.184401 6.260335 2.329421 1.763331 0.000000 3.131491 3.642163 4.261808 3.132354 2.138870 4.266454 3.615371 1.101003 4.228572 5.629268 3.275663 4.957978 3.661718 4.452702 5.793025 5.586895 3.278850 1.778364 1.773540 0.000000 4.565999 2.130451 4.140088 2.645729 3.869875 2.925445 5.947895 4.791870 1.112247 2.817043 6.542170 6.920428 2.177623 7.927093 8.236857 8.682269 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15923 0.83095 0.83011 0.74530 0.98750 0.95431 1.12194 0.15390 0.12205 0.38943 1.15934 0.83092 0.83405 0.79200 0.93039 1.10347 1.01766 0.10006 0.30613 0.26523 1.15994 0.83008 0.89737 0.82168 0.99157 0.91482 0.95006 0.11762 0.10714 0.29592 1.17428 0.81399 0.74701 0.42956 0.85286 0.89967 0.85516 -0.02357 0.07468 0.21658 1.17427 0.81413 0.75147 0.27467 0.85031 0.88657 0.85973 -0.03777 -0.05469 0.20076 1.17434 0.81405 0.76611 0.31754 0.84890 0.90418 0.83156 0.02726 -0.01114 0.21199 1.17437 0.81409 0.76766 0.29778 0.81409 0.93294 0.83649 -0.08170 -0.12451 0.12549 1.17413 0.81433 0.72293 0.70099 0.94453 0.88954 0.92498 0.24909 0.15974 0.21223 1.17436 0.81423 0.73257 0.63596 0.85880 0.91248 0.84704 0.14504 0.14621 0.14759 1.17414 0.81434 0.72451 0.70024 0.92497 0.90155 0.93006 0.22475 0.18801 0.20930 1.17433 0.81406 0.75324 0.52188 0.94146 0.90009 0.79847 0.08243 0.15661 0.21810 1.17436 0.81405 0.75496 0.53586 0.91908 0.92006 0.78989 0.06437 0.19111 0.22610 1.17423 0.81434 0.72817 0.66450 0.92932 0.88666 0.90804 0.23377 0.14791 0.19337 1.17438 0.81412 0.75531 0.51823 0.92052 0.91192 0.79075 -0.03051 0.14717 0.22391 1.17439 0.81413 0.75668 0.51325 0.93232 0.90469 0.78363 0.04824 0.07157 0.20624 1.17438 0.81416 0.75540 0.52001 0.94281 0.89117 0.78932 0.14115 0.02217 0.19976 0.50797 0.24369 0.50804 0.22963 0.51086 0.25992 0.51093 0.25225 0.51378 0.25374 0.51433 0.26778 0.50758 0.24362 0.51159 0.26194 0.50815 0.25047 0.51841 0.22763 0.51135 0.21445 0.51503 0.27852 0.51214 0.25394 0.51294 0.26474 0.51882 0.25032 0.51817 0.24872 0.51897 0.24756 0.4588 3.1248 -0.0553 3.1588 -81.9581 -90.9314 -98.8429 2.2799 2.1671 0.6537 8.6194 -0.3539 -8.2655 2.2799 2.1671 0.6537 -79.8880 5.5904 12.2707 -19.4043 7.4860 17.0502 -13.9822 9.2692 2.0496 -20.0109 -4202.9681 -1126.1177 -351.7558 132.9821 132.6176 70.5457 -10.9962 130.3791 -42.6098 -903.4391 -857.1081 -242.3775 -2.2464 24.4151 41.4296 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 0 198.15919999999994 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633009 0.000000 1.403211 3.672832 0.000000 2.248842 1.417564 2.311580 0.000000 1.406384 2.536796 2.324906 1.411865 0.000000 2.197424 2.551379 1.361472 1.442101 2.281341 0.000000 1.430055 5.008937 2.424272 3.658092 2.576790 3.540484 0.000000 2.589361 3.204922 3.770690 2.623314 1.503030 3.755079 3.216902 0.000000 4.669161 1.482791 4.495490 2.512275 3.690024 3.261331 6.063122 4.355881 0.000000 3.635597 3.219759 2.484522 2.653341 3.752633 1.501908 4.881679 5.187608 3.462196 0.000000 2.489032 5.677358 3.700012 4.462075 3.149377 4.666862 1.418555 3.168982 6.697853 6.086075 0.000000 2.450103 5.999935 2.810942 4.612654 3.767203 4.116835 1.419949 4.541289 7.051991 5.202416 2.453502 0.000000 4.959661 2.551024 4.989708 3.194038 3.983858 3.998543 6.219519 4.418631 1.548854 4.408320 6.598585 7.351574 0.000000 3.771405 7.075580 4.842693 5.845694 4.540692 5.942408 2.450128 4.456065 8.108556 7.303849 1.412417 2.824094 7.979586 0.000000 3.743046 7.333273 4.202150 5.958094 4.984853 5.519476 2.448652 5.511499 8.398097 6.585407 2.823778 1.408679 8.604402 2.439383 0.000000 4.269438 7.809422 5.055546 6.488506 5.309068 6.308724 2.839783 5.486734 8.874545 7.529040 2.454821 2.454672 8.893059 1.412575 1.415791 0.000000 4.010155 1.024693 4.345232 2.059057 2.711502 3.390421 5.267943 2.872073 2.108143 4.197062 5.747037 6.357304 2.906755 7.121132 7.618317 7.959541 0.000000 2.855194 4.077249 4.147725 3.410709 2.177178 4.367877 3.070108 1.104636 5.347569 5.822971 2.869468 4.273050 5.512635 3.961571 5.067901 4.947770 3.695518 0.000000 3.449738 2.822669 4.438210 2.760340 2.142864 4.108012 4.247599 1.104553 3.967778 5.397836 4.264847 5.515790 4.141250 5.522850 6.532418 6.544804 2.176482 1.779426 0.000000 3.084522 3.819630 4.299776 3.279087 2.186626 4.360553 3.512959 1.107551 4.702576 5.785787 3.101785 4.922947 4.386442 4.325170 5.764042 5.529987 3.508357 1.786590 1.774856 0.000000 4.781497 2.108944 4.281445 2.754036 4.080576 2.982711 6.194204 5.031817 1.104087 2.734528 6.999327 7.017359 2.181344 8.386190 8.396676 9.015312 2.980837 5.983086 4.802704 5.415129 0.000000 5.622764 2.100239 5.470708 3.398054 4.553357 4.192704 7.015866 5.036898 1.106294 4.241712 7.627299 8.002153 2.190338 9.038593 9.352249 9.824891 2.380690 5.981841 4.440355 5.426713 1.771687 0.000000 4.279664 3.063144 3.285643 2.907486 4.155066 2.154673 5.575598 5.467026 3.321507 1.105526 6.768688 5.915849 4.569049 8.014742 7.309677 8.260259 3.980501 6.079056 5.476992 6.183123 2.613973 3.849354 0.000000 4.233369 3.485921 3.143185 3.115920 4.263232 2.176848 5.484104 5.649314 3.261944 1.107319 6.582183 5.896588 3.985134 7.821919 7.251974 8.124364 4.509663 6.419048 5.833392 6.084050 2.340602 4.067211 1.784538 0.000000 3.928003 4.249247 2.580239 3.507245 4.384000 2.143008 4.961187 5.868402 4.563870 1.102534 6.275798 4.976533 5.454023 7.361389 6.292301 7.380416 5.189836 6.374936 6.202200 6.480342 3.805639 5.331834 1.797282 1.784924 0.000000 2.743897 5.330678 4.060874 4.280849 2.926849 4.775958 2.187987 2.577913 6.275111 6.243494 1.092272 3.448392 6.005368 2.168561 3.915116 3.437432 5.285070 2.450269 3.642173 2.206949 6.713718 7.167358 6.881976 6.636823 6.608395 0.000000 2.641712 5.879337 2.455084 4.511085 3.976645 3.732196 2.165727 5.003074 6.888984 4.577595 3.433862 1.092428 7.361726 3.916228 2.188408 3.452969 6.359776 4.839817 5.871622 5.518388 6.708987 7.816561 5.266852 5.342994 4.180912 4.340261 0.000000 5.282503 2.856322 5.576284 3.605631 4.129923 4.676323 6.452437 4.172550 2.204184 5.290085 6.632658 7.698001 1.106496 7.991563 8.886759 9.028152 2.813612 5.252025 3.735748 4.025589 3.107196 2.541506 5.392378 4.993678 6.344217 5.900545 7.832435 0.000000 4.288729 2.812934 4.339920 2.930686 3.513067 3.565171 5.460086 4.082179 2.194179 4.140086 5.811661 6.584735 1.104992 7.159474 7.790971 8.054363 3.287966 5.169306 4.087214 3.927739 2.552371 3.107677 4.561238 3.701962 5.087480 5.253524 6.648652 1.790747 0.000000 5.924335 3.496312 5.813251 4.178546 5.041361 4.788636 7.178463 5.514699 2.200712 4.930273 7.571324 8.261965 1.106469 8.932376 9.516055 9.827886 3.894763 6.612131 5.230821 5.422080 2.506866 2.548745 5.070364 4.296118 5.945685 6.981205 8.222739 1.790035 1.791598 0.000000 4.654681 7.728971 5.807089 6.588017 5.230483 6.830702 3.438646 4.880709 8.725315 8.230759 2.169622 3.919833 8.458156 1.095842 3.435912 2.179060 7.677071 4.358527 5.898790 4.560700 9.092037 9.629008 8.932939 8.694464 8.355748 2.483884 5.011841 8.354170 7.645432 9.399738 0.000000 4.615383 8.146672 4.840758 6.766501 5.907882 6.169048 3.437853 6.523139 9.202867 7.072419 3.919508 2.166943 9.490578 3.434829 1.095764 2.180975 8.484760 6.062926 7.513774 6.831298 9.112657 10.150494 7.783557 7.769491 6.623197 5.010714 2.516941 9.837021 8.680529 10.374583 4.345783 0.000000 5.364655 8.895907 6.120685 7.581888 6.387703 7.391063 3.935037 6.482703 9.963282 8.583315 3.447395 3.446922 9.949347 2.181717 2.185097 1.095258 9.021412 5.880757 7.529553 6.474761 10.106463 10.912467 9.320254 9.175215 8.384636 4.340244 4.361416 10.059942 9.094979 10.876132 2.515916 2.518389 0.000000 1.1794746 0.2814926 0.2421516 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= 189 189 189 189 189 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 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 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 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= 8515 NPrTT= 43165 LenC2= 7755 LenP2D= 25549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.98D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.595071823481 -668.647457870488 -0.052386047007 -668.814508366841 -0.167050496353 -668.232701983885 0.581806382957 -668.847066826948 -0.614364843063 -668.904796488959 -0.057729662012 -668.905898235193 -0.001101746234 -668.905957767232 -0.000059532039 -668.905978628526 -0.000020861294 -668.905981270179 -0.000002641653 -668.906220406372 -0.000239136193 -668.906220858985 -0.000000452613 -668.906220757110 0.000000101875 -668.906220937636 -0.000000180526 -668.906220946577 -0.000000008941 -668.906220947249 -0.000000000672 -668.906220947366 -0.000000000118 -668.906220947376 -0.000000000009 -668.906220947384 -0.000000000008 -668.906220947 19 6.659279551865e+02 -3.675023605217e+03 1.280007001555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80498426e-01 1.22940766e+00 -2.17754496e-02 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 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 0.000843037 0.016986533 -0.004314241 -0.004273759 0.003093851 0.009641878 0.000061778 -0.024725583 0.006695797 -0.005235596 -0.010733141 -0.001563667 -0.001692805 -0.012039784 0.004024042 -0.010215577 0.018886884 -0.005728276 0.017926528 -0.004876267 -0.003762621 -0.003235045 0.012566616 -0.005579417 0.011469368 -0.007830687 -0.007901487 0.004252592 -0.011286636 -0.000430386 0.004392242 0.002495829 0.000037684 0.005708977 -0.007898383 -0.002367450 -0.001770230 0.000915724 0.004764669 -0.002988178 0.009706147 0.003846446 -0.006766137 -0.007075280 -0.002074164 -0.011137094 0.002621056 0.001466091 0.002680245 0.001084519 -0.004236530 -0.001311592 -0.000065270 0.000183152 0.002744471 0.000494196 -0.001375000 0.000431050 0.005217896 0.002087270 -0.001295772 0.003710163 -0.004357441 -0.001874703 0.000190306 0.003696428 0.001623511 0.001556236 -0.000841444 0.003642542 -0.001278886 0.003968997 -0.002406514 -0.000322871 0.000598168 0.003117918 0.001688196 0.001255218 0.002353925 0.000133340 -0.000207057 0.001250324 0.005934578 -0.005654063 -0.005280412 -0.001086579 0.001872311 0.005356974 -0.000160285 0.004736027 -0.001142800 0.003480792 0.001960251 -0.002552528 -0.002495513 -0.001146004 -0.004676743 0.001112302 0.000704820 0.024725583 0.006148389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.912483956778 -668.912500573325 -0.000016616548 -668.912500246332 0.000000326994 -668.912500642755 -0.000000396424 -668.912500659578 -0.000000016822 -668.912500661246 -0.000000001669 -668.912500661392 -0.000000000146 -668.912500661384 0.000000000009 -668.912500661397 -0.000000000013 -668.912500661 9 6.654995961450e+02 -3.657042793010e+03 1.271301903199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.064121 -14.002358 -13.995642 -9.949534 -9.933099 -9.926391 -9.922814 -9.916196 -9.908970 -9.907483 -9.907175 -9.904804 -9.902726 -9.899859 -9.885364 -9.884489 -0.948248 -0.834325 -0.791114 -0.751501 -0.720196 -0.675909 -0.674618 -0.664568 -0.637803 -0.626649 -0.569187 -0.549220 -0.546454 -0.513324 -0.493248 -0.465950 -0.450052 -0.437164 -0.414467 -0.407741 -0.396636 -0.386646 -0.380419 -0.379903 -0.372636 -0.368140 -0.362427 -0.356173 -0.349906 -0.338362 -0.326445 -0.320905 -0.318481 -0.311800 -0.301322 -0.298903 -0.254637 -0.229239 -0.223397 -0.221386 -0.194287 -0.153981 -0.046989 -0.036171 0.003103 0.041762 0.051147 0.080436 0.092542 0.100201 0.103022 0.108197 0.120759 0.125756 0.127616 0.132122 0.138872 0.145482 0.155109 0.156787 0.162165 0.165309 0.170171 0.171340 0.175656 0.178339 0.191126 0.196652 0.203299 0.208155 0.222995 0.228285 0.235300 0.246248 0.255606 0.258480 0.259442 0.266484 0.283138 0.287869 0.290032 0.296823 0.308852 0.314964 0.317840 0.320721 0.326002 0.344784 0.349770 0.360487 0.362317 0.374441 0.377958 0.380493 0.391233 0.395753 0.399671 0.404197 0.409006 0.420582 0.424082 0.432702 0.441405 0.447746 0.458329 0.471509 0.476857 0.487714 0.503955 0.508213 0.528432 0.543253 0.576205 0.581978 0.598830 0.612112 0.624020 0.637563 0.651585 0.663223 0.672111 0.688399 0.709371 0.716694 0.742981 0.771633 0.829094 0.856558 0.882346 0.891103 0.910055 0.915206 0.933632 0.952240 0.965719 0.969965 0.976651 1.005770 1.013038 1.030481 1.047306 1.056675 1.083326 1.090580 1.100824 1.107805 1.115324 1.132963 1.141447 1.157506 1.168341 1.178368 1.200395 1.246386 1.310465 1.312545 1.336956 1.375571 1.428360 1.494477 1.507826 1.573496 22.291604 22.383948 22.539866 22.547288 22.558211 22.578025 22.620166 22.632868 22.641360 22.664066 22.680684 22.747398 22.775454 31.500984 31.546859 31.563732 22.045262 22.047349 22.048000 15.956550 15.955893 15.959589 15.954850 15.954247 15.956113 15.955195 15.955319 15.955940 15.956188 15.954470 15.956039 15.957197 1.894333 1.818025 1.654848 1.724371 1.626213 1.603255 1.571199 1.508324 1.635639 1.572019 1.492491 1.484790 1.540753 1.479382 1.523159 1.281110 1.395138 1.311715 1.187908 1.345062 1.198518 1.239719 1.315204 1.130203 1.216691 1.023335 1.242196 1.253251 1.105523 1.327393 1.165729 1.273911 1.171506 1.345419 1.265110 1.246269 1.294209 1.579625 1.375364 1.587129 1.464915 1.710643 1.547828 1.382588 1.863555 1.719514 1.202402 1.227062 1.357900 1.682918 1.085512 1.234400 1.473296 1.232624 1.246189 1.195771 1.262315 1.182106 1.058755 1.382793 1.312937 1.375399 1.038603 1.257316 1.274307 1.436507 1.417749 1.387377 1.543530 1.313581 1.290201 1.136212 1.332387 1.656842 1.454287 1.390586 1.382629 1.442467 1.325344 1.468998 1.870618 1.617086 1.506737 1.451249 1.742720 1.309669 1.349139 1.797832 1.505754 1.822477 2.169225 1.724148 1.809436 1.915132 1.456534 1.707304 1.948177 2.312251 1.902919 1.732964 1.695352 2.281628 1.936515 1.990349 1.879077 1.587041 1.816092 2.040295 2.037104 2.990552 2.472464 1.986974 2.667111 2.518295 2.290360 1.934808 2.559332 2.905386 2.002371 1.987147 2.348896 2.186799 2.124642 2.741088 2.104900 2.530412 2.564853 2.633320 2.871866 2.886397 3.049475 2.911088 2.880119 2.842465 2.817595 2.835099 2.785158 2.970422 2.880914 2.833497 2.787629 2.824743 2.630565 2.606766 2.609561 2.775475 2.614242 2.640297 2.623506 2.791393 2.683413 2.974233 2.553972 2.676984 2.667623 2.757849 2.659382 2.723330 4.022656 3.671824 3.419846 3.942118 57.409751 57.413493 57.409645 57.408479 57.406419 57.414848 57.389822 57.382184 57.393376 57.387664 57.396438 57.389252 57.381649 80.085168 80.056894 80.067045 6.654995961450D+02 PT3168.100S 2017-11-10T18:28:40.000+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 31 32 33 N 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 -0.294729 -0.339264 -0.086205 -0.040213 0.280560 0.115216 0.443309 -0.792489 -0.414266 -0.791881 -0.360663 -0.389831 -0.680305 -0.225797 -0.205127 -0.250328 0.248339 0.262332 0.229222 0.236824 0.232482 0.217889 0.248802 0.226464 0.241385 0.253963 0.274201 0.206453 0.233917 0.222313 0.230853 0.233105 0.233468 0.00000 -9.92639 -9.92281 -9.91620 -9.90897 -9.90748 -9.90718 -9.90480 -9.90273 -9.89986 -9.88536 -9.88449 -0.94825 -0.83433 -0.79111 -0.75150 -0.72020 -0.67591 -0.67462 -0.66457 -0.63780 -0.62665 -0.56919 -0.54922 -0.54645 -0.51332 -0.49325 -0.46595 -0.45005 -0.43716 -0.41447 -0.40774 -0.39664 -0.38665 -0.38042 -0.37990 -0.37264 -0.36814 -0.36243 -0.35617 -0.34991 -0.33836 -0.32644 -0.32090 -0.31848 -0.31180 -0.30132 -0.29890 -0.25464 -0.22924 -0.22340 -0.22139 -0.19429 -0.15398 -0.04699 -0.03617 0.00310 0.04176 0.05115 0.08044 0.09254 0.10020 0.10302 0.10820 0.12076 0.12576 0.12762 0.13212 0.13887 0.14548 0.15511 0.15679 0.16217 0.16531 0.17017 0.17134 0.17566 0.17834 0.19113 0.19665 0.20330 0.20815 0.22300 0.22828 0.23530 0.24625 0.25561 0.25848 0.25944 0.26648 0.28314 0.28787 0.29003 0.29682 0.30885 0.31496 0.31784 0.32072 0.32600 0.34478 0.34977 0.36049 0.36232 0.37444 0.37796 0.38049 0.39123 0.39575 0.39967 0.40420 0.40901 0.42058 0.42408 0.43270 0.44141 0.44775 0.45833 0.47151 0.47686 0.48771 0.50395 0.50821 0.52843 0.54325 0.57621 0.58198 0.59883 0.61211 0.62402 0.63756 0.65158 0.66322 0.67211 0.68840 0.70937 0.71669 0.74298 0.77163 0.82909 0.85656 0.88235 0.89110 0.91005 0.91521 0.93363 0.95224 0.96572 0.96996 0.97665 1.00577 1.01304 1.03048 1.04731 1.05667 1.08333 1.09058 1.10082 1.10781 1.11532 1.13296 1.14145 1.15751 1.16834 1.17837 1.20039 1.24639 1.31047 1.31255 1.33696 1.37557 1.42836 1.49448 1.50783 1.57350 22.29160 22.38395 22.53987 22.54729 22.55821 22.57802 22.62017 22.63287 22.64136 22.66407 22.68068 22.74740 22.77545 31.50098 31.54686 31.56373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06412 -14.00236 -13.99564 -9.94953 -9.93310 -9.92639 -9.92281 -9.91620 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15924 0.83094 0.83040 0.75095 0.98741 0.94895 1.11964 0.14408 0.12681 0.38165 1.15918 0.83115 0.81849 0.76068 0.92258 1.09946 1.06859 0.08549 0.31128 0.31722 1.16003 0.82999 0.90411 0.83319 0.98541 0.89627 0.95001 0.11160 0.11998 0.30547 1.17428 0.81403 0.74769 0.42252 0.85283 0.89798 0.85629 -0.02071 0.03763 0.21527 1.17428 0.81416 0.75001 0.29438 0.84884 0.87739 0.86132 -0.02202 -0.07064 0.19846 1.17435 0.81405 0.76604 0.32525 0.85123 0.89972 0.82837 0.02262 -0.01738 0.20873 1.17438 0.81412 0.76739 0.30494 0.80996 0.95024 0.81738 -0.05847 -0.17076 0.18961 1.17417 0.81433 0.72243 0.71217 0.93912 0.87738 0.92182 0.24092 0.16026 0.21519 1.17435 0.81426 0.73233 0.63659 0.83053 0.93054 0.85968 0.12105 0.17646 0.12885 1.17418 0.81435 0.72412 0.70860 0.92182 0.89118 0.92570 0.22507 0.18859 0.20943 1.17434 0.81410 0.75114 0.53083 0.92994 0.91276 0.78624 0.05881 0.13107 0.24365 1.17437 0.81407 0.75383 0.54734 0.91519 0.93663 0.76748 0.04884 0.18546 0.23289 1.17427 0.81435 0.72735 0.67039 0.92263 0.89217 0.88671 0.23177 0.17468 0.16393 1.17441 0.81414 0.75471 0.53118 0.91254 0.92998 0.76264 -0.00723 0.11320 0.24438 1.17442 0.81414 0.75565 0.52822 0.92214 0.92435 0.75663 0.03501 0.05847 0.23920 1.17441 0.81419 0.75430 0.53125 0.93502 0.90290 0.76879 0.14503 -0.01494 0.24175 0.50466 0.23777 0.50700 0.23346 0.51092 0.27053 0.50879 0.25753 0.51797 0.24805 0.51629 0.26998 0.50699 0.25378 0.50905 0.26770 0.50738 0.24940 0.51766 0.24602 0.50993 0.20826 0.51039 0.28793 0.50900 0.25782 0.50924 0.27625 0.51624 0.25984 0.51583 0.25709 0.51581 0.25583 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 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 -0.280071 -0.374112 -0.096061 0.002178 0.273800 0.127015 0.401210 -0.777804 -0.404649 -0.783038 -0.332866 -0.376095 -0.658254 -0.229966 -0.208225 -0.252681 0.257569 0.259533 0.218556 0.233678 0.233980 0.213735 0.239233 0.223247 0.243220 0.236316 0.281812 0.201680 0.233189 0.214508 0.223919 0.227084 0.228359 0.00000 5.54389504e-01 1.05764420e+00 -1.71761474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4091 2.6883 -0.4366 3.0664 -81.1493 -88.5965 -100.4244 1.5061 -0.0736 -1.1934 8.9075 1.4602 -10.3677 1.5061 -0.0736 -1.1934 -54.1718 -0.5136 9.3896 -19.8544 1.0385 12.9723 -7.1532 4.3353 0.3278 -14.5602 -4374.5122 -1090.5983 -328.6169 112.1608 72.4172 67.0304 15.7666 118.4413 -5.7444 -922.0168 -904.3704 -243.8232 -9.7847 14.6417 38.2539 0 -668.9125007 4.274E-9 3.099E-5 6.6224722,1.0856297,-7.7081019,1.1197446,-0.0547375,-0.8872386 C01 [X(C13H17N3)] 0.5543895 1.0576442 -0.1717615 @ -0.000005622 0.000171683 -0.000073587 0.000011445 -0.000001472 -0.000012151 0.000058343 -0.000121980 0.000007347 -0.000001805 0.000106010 0.000000546 -0.000025715 -0.000061742 0.000025373 -0.000018422 -0.000064479 0.000021953 -0.000022877 -0.000018966 0.000036981 0.000031058 -0.000029056 0.000035464 -0.000042429 0.000029473 0.000034597 -0.000032010 0.000036119 -0.000005555 0.000019535 0.000004983 0.000000543 0.000007621 0.000010291 -0.000011475 0.000014512 -0.000010149 -0.000039893 -0.000002716 -0.000023626 0.000002985 0.000008455 0.000013512 -0.000001523 -0.000001287 0.000006273 -0.000003656 0.000005005 0.000000338 0.000006319 0.000002309 0.000015323 -0.000007537 -0.000013074 0.000014457 0.000000421 -0.000000042 -0.000015026 -0.000009585 0.000017208 -0.000002312 0.000002291 0.000020938 -0.000002890 -0.000003691 -0.000002936 -0.000015849 -0.000000231 -0.000010570 -0.000002823 -0.000012981 0.000013746 -0.000005872 -0.000013710 -0.000021559 -0.000008091 0.000000364 -0.000008446 -0.000001339 -0.000004826 -0.000003293 -0.000016788 0.000025125 0.000008497 0.000004668 0.000009191 -0.000019764 -0.000002391 -0.000000792 -0.000000679 -0.000007232 0.000001969 0.000004708 0.000002475 -0.000004984 0.000009868 -0.000003523 -0.000005296 198.15919999999994 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210533 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2511.inp" -scrdir="/scratch/" chk=000210533-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 000210533 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 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000180 0.000045 0.077143 0.018577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.019422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.3288085904 194 452 194 58 58 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 0 198.15919999999994 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633009 0.000000 1.403211 3.672832 0.000000 2.248842 1.417564 2.311581 0.000000 1.406384 2.536796 2.324906 1.411865 0.000000 2.197424 2.551378 1.361472 1.442101 2.281341 0.000000 1.430054 5.008936 2.424272 3.658091 2.576789 3.540483 0.000000 2.589361 3.204922 3.770691 2.623315 1.503030 3.755079 3.216902 0.000000 4.669161 1.482791 4.495490 2.512275 3.690025 3.261331 6.063121 4.355881 0.000000 3.635597 3.219760 2.484522 2.653341 3.752633 1.501908 4.881679 5.187609 3.462197 0.000000 2.489032 5.677358 3.700012 4.462075 3.149377 4.666862 1.418555 3.168982 6.697853 6.086075 0.000000 2.450102 5.999934 2.810942 4.612653 3.767202 4.116834 1.419948 4.541288 7.051991 5.202416 2.453501 0.000000 4.959661 2.551023 4.989708 3.194038 3.983858 3.998543 6.219518 4.418631 1.548854 4.408321 6.598584 7.351573 0.000000 3.771405 7.075579 4.842693 5.845694 4.540693 5.942407 2.450129 4.456065 8.108556 7.303849 1.412417 2.824093 7.979586 0.000000 3.743047 7.333273 4.202150 5.958094 4.984853 5.519476 2.448652 5.511499 8.398098 6.585407 2.823778 1.408679 8.604402 2.439383 0.000000 4.269438 7.809421 5.055546 6.488505 5.309068 6.308724 2.839784 5.486734 8.874545 7.529040 2.454821 2.454672 8.893059 1.412574 1.415791 0.000000 4.010156 1.024693 4.345233 2.059058 2.711503 3.390421 5.267943 2.872073 2.108143 4.197063 5.747037 6.357304 2.906755 7.121132 7.618317 7.959541 0.000000 2.855194 4.077249 4.147726 3.410709 2.177178 4.367877 3.070108 1.104636 5.347568 5.822971 2.869468 4.273050 5.512634 3.961572 5.067901 4.947770 3.695518 0.000000 3.449738 2.822669 4.438209 2.760340 2.142863 4.108011 4.247598 1.104553 3.967778 5.397836 4.264847 5.515789 4.141250 5.522850 6.532418 6.544803 2.176483 1.779425 0.000000 3.084523 3.819630 4.299776 3.279087 2.186626 4.360553 3.512959 1.107551 4.702575 5.785787 3.101786 4.922947 4.386442 4.325171 5.764043 5.529987 3.508357 1.786590 1.774855 0.000000 4.781497 2.108944 4.281445 2.754036 4.080576 2.982711 6.194204 5.031818 1.104087 2.734528 6.999327 7.017358 2.181343 8.386190 8.396677 9.015312 2.980837 5.983086 4.802704 5.415129 0.000000 5.622764 2.100239 5.470708 3.398054 4.553357 4.192704 7.015865 5.036899 1.106294 4.241713 7.627300 8.002153 2.190338 9.038593 9.352250 9.824891 2.380690 5.981841 4.440355 5.426713 1.771687 0.000000 4.279665 3.063144 3.285643 2.907486 4.155066 2.154673 5.575598 5.467027 3.321507 1.105526 6.768688 5.915849 4.569049 8.014742 7.309678 8.260259 3.980501 6.079056 5.476992 6.183123 2.613973 3.849354 0.000000 4.233369 3.485921 3.143185 3.115920 4.263232 2.176849 5.484104 5.649314 3.261944 1.107320 6.582183 5.896588 3.985134 7.821919 7.251975 8.124364 4.509663 6.419048 5.833391 6.084050 2.340602 4.067211 1.784538 0.000000 3.928003 4.249246 2.580239 3.507245 4.384000 2.143008 4.961186 5.868401 4.563869 1.102533 6.275798 4.976533 5.454023 7.361389 6.292301 7.380416 5.189836 6.374936 6.202199 6.480341 3.805638 5.331834 1.797282 1.784924 0.000000 2.743897 5.330678 4.060874 4.280849 2.926849 4.775958 2.187987 2.577913 6.275112 6.243495 1.092271 3.448391 6.005368 2.168560 3.915116 3.437431 5.285070 2.450269 3.642173 2.206950 6.713719 7.167358 6.881976 6.636823 6.608394 0.000000 2.641711 5.879337 2.455084 4.511084 3.976645 3.732195 2.165727 5.003074 6.888984 4.577594 3.433863 1.092429 7.361725 3.916228 2.188409 3.452969 6.359776 4.839818 5.871621 5.518388 6.708986 7.816560 5.266851 5.342994 4.180912 4.340260 0.000000 5.282503 2.856322 5.576284 3.605631 4.129924 4.676323 6.452437 4.172551 2.204183 5.290085 6.632658 7.698001 1.106496 7.991563 8.886759 9.028152 2.813612 5.252025 3.735748 4.025589 3.107195 2.541506 5.392378 4.993677 6.344217 5.900546 7.832435 0.000000 4.288729 2.812933 4.339920 2.930686 3.513067 3.565172 5.460086 4.082180 2.194179 4.140086 5.811661 6.584735 1.104992 7.159474 7.790971 8.054363 3.287966 5.169306 4.087214 3.927739 2.552370 3.107677 4.561238 3.701962 5.087479 5.253524 6.648652 1.790747 0.000000 5.924335 3.496312 5.813251 4.178546 5.041361 4.788636 7.178463 5.514700 2.200712 4.930273 7.571324 8.261964 1.106469 8.932376 9.516055 9.827886 3.894763 6.612131 5.230821 5.422080 2.506866 2.548745 5.070364 4.296118 5.945684 6.981205 8.222739 1.790035 1.791598 0.000000 4.654681 7.728971 5.807090 6.588017 5.230483 6.830702 3.438646 4.880709 8.725315 8.230759 2.169622 3.919833 8.458156 1.095842 3.435911 2.179060 7.677072 4.358528 5.898790 4.560701 9.092037 9.629008 8.932940 8.694464 8.355748 2.483884 5.011841 8.354171 7.645432 9.399739 0.000000 4.615383 8.146672 4.840758 6.766501 5.907882 6.169048 3.437853 6.523139 9.202868 7.072419 3.919508 2.166944 9.490578 3.434828 1.095764 2.180975 8.484761 6.062927 7.513774 6.831298 9.112658 10.150495 7.783558 7.769492 6.623198 5.010713 2.516942 9.837021 8.680529 10.374584 4.345782 0.000000 5.364654 8.895906 6.120684 7.581888 6.387703 7.391062 3.935037 6.482702 9.963282 8.583314 3.447394 3.446922 9.949346 2.181717 2.185097 1.095258 9.021412 5.880757 7.529552 6.474761 10.106463 10.912466 9.320254 9.175215 8.384636 4.340243 4.361416 10.059941 9.094979 10.876132 2.515916 2.518388 0.000000 C13H17N3 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 0 198.15919999999994 AuxInfo=1/0/N:13,10,8,9,16,14,15,11,12,6,5,7,4,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:33NNN2C3C3C3C3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s3s4;s1;s5;s2;s6;s7;s7;s9;s11;s12;s14s15;s2;s8;s8;s8;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1794746 0.2814926 0.2421516 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= 8515 NPrTT= 43165 LenC2= 7755 LenP2D= 25549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.98D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.612425071154 -668.655207682968 -0.042782611814 -668.820383810659 -0.165176127691 -668.253886596373 0.566497214285 -668.857400207820 -0.603513611446 -668.910842206981 -0.053441999161 -668.912285487698 -0.001443280717 -668.912336485270 -0.000050997572 -668.912353226706 -0.000016741436 -668.912355936241 -0.000002709535 -668.912506641421 -0.000150705180 -668.912506778660 -0.000000137239 -668.912506816817 -0.000000038157 -668.912506926034 -0.000000109216 -668.912506937984 -0.000000011950 -668.912506938639 -0.000000000655 -668.912506938680 -0.000000000041 -668.912506938679 0.000000000001 -668.912506939 18 6.654995735784e+02 -3.657042688106e+03 1.271301798998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615137. 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= 18915 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= 7.89D-15 1.00D-09 XBig12= 5.46D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 1.09D+02 2.11D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 3.72D-01 5.28D-02. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 8.41D-05 8.06D-04. 57 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 2.86D-08 2.40D-05. 4 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 3.10D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 9.45D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.493 -7.947 161.149 6.194 -1.268 91.696 438.571 -21.774 319.280 22.528 -2.693 149.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.300S 2017-11-10T18:37:44.000+01:00 -14.06412 -14.00236 -13.99563 -9.94953 -9.93310 -9.92640 -9.92282 -9.91620 -9.90897 -9.90748 -9.90718 -9.90481 -9.90273 -9.89986 -9.88536 -9.88450 -0.94825 -0.83432 -0.79111 -0.75150 -0.72020 -0.67591 -0.67462 -0.66457 -0.63780 -0.62665 -0.56919 -0.54922 -0.54645 -0.51332 -0.49325 -0.46595 -0.45005 -0.43717 -0.41447 -0.40774 -0.39664 -0.38665 -0.38042 -0.37991 -0.37264 -0.36814 -0.36243 -0.35618 -0.34991 -0.33836 -0.32645 -0.32091 -0.31848 -0.31180 -0.30132 -0.29891 -0.25464 -0.22924 -0.22340 -0.22139 -0.19429 -0.15398 -0.04699 -0.03617 0.00310 0.04176 0.05115 0.08044 0.09254 0.10020 0.10301 0.10819 0.12075 0.12576 0.12761 0.13212 0.13887 0.14548 0.15510 0.15679 0.16216 0.16531 0.17017 0.17134 0.17565 0.17834 0.19112 0.19665 0.20329 0.20815 0.22298 0.22827 0.23530 0.24623 0.25560 0.25848 0.25942 0.26648 0.28312 0.28786 0.29003 0.29682 0.30885 0.31495 0.31783 0.32073 0.32599 0.34478 0.34976 0.36049 0.36231 0.37443 0.37795 0.38047 0.39122 0.39574 0.39967 0.40420 0.40899 0.42057 0.42408 0.43269 0.44140 0.44774 0.45830 0.47150 0.47687 0.48771 0.50395 0.50821 0.52843 0.54327 0.57620 0.58198 0.59883 0.61213 0.62403 0.63757 0.65161 0.66324 0.67214 0.68842 0.70941 0.71669 0.74297 0.77162 0.82910 0.85655 0.88235 0.89110 0.91005 0.91521 0.93363 0.95224 0.96570 0.96995 0.97665 1.00579 1.01304 1.03047 1.04731 1.05667 1.08332 1.09058 1.10082 1.10779 1.11532 1.13295 1.14144 1.15750 1.16834 1.17833 1.20039 1.24639 1.31047 1.31253 1.33695 1.37557 1.42835 1.49449 1.50782 1.57350 22.29160 22.38395 22.53986 22.54729 22.55821 22.57802 22.62016 22.63286 22.64136 22.66406 22.68068 22.74740 22.77545 31.50099 31.54686 31.56374 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 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 -0.280046 -0.374011 -0.096017 0.002268 0.273695 0.126927 0.401208 -0.777820 -0.404766 -0.783003 -0.332876 -0.376083 -0.658305 -0.229988 -0.208227 -0.252678 0.257540 0.259534 0.218570 0.233690 0.233987 0.213761 0.239223 0.223235 0.243208 0.236348 0.281805 0.201699 0.233207 0.214536 0.223930 0.227085 0.228364 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 16 N N N C C C C C C C C C C C C C -0.280046 -0.116471 -0.096017 0.002268 0.273695 0.126927 0.401208 -0.066025 0.042983 -0.077337 -0.096528 -0.094278 -0.008863 -0.006058 0.018857 -0.024315 0.00000 -5.15843768e-01 -1.08464762e+00 -1.14405544e-01 2.56492764e+02 -7.94655270e+00 1.61149011e+02 6.19357447e+00 -1.26844734e+00 9.16957240e+01 -6.7935 -0.0007 -0.0006 0.0002 5.3149 8.1515 29.6431 40.6208 46.4348 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 28.5022 40.5389 46.3493 81.7152 114.0020 131.8831 157.4906 185.6247 201.6542 230.9497 243.4986 268.3557 290.5230 302.0512 320.6567 338.3578 370.4106 409.7196 459.2366 496.4409 521.6707 557.6033 608.8392 613.1089 628.2551 652.7519 693.3840 695.8675 712.6936 762.3821 787.9846 808.5570 838.0996 890.6530 909.4525 968.4516 973.0414 987.4699 989.7715 1013.1636 1015.6234 1033.4578 1037.0087 1041.5084 1044.0383 1075.4636 1095.2448 1115.4168 1151.8940 1170.8852 1185.6289 1217.5724 1276.2093 1285.6609 1321.3706 1345.4821 1363.4042 1380.6196 1385.1728 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