Gaussian 09 GINC-KIMIK2033 CBGUSER 000035810 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14849999999996 1 1 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12635.inp" -scrdir="/scratch/" chk=000035810.chk nprocshared=4 mem=7GB #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 000035810 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 1 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 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 2 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 4 6 8 5 9 21 7 8 24 5 16 17 18 19 7 10 12 20 11 22 23 13 27 15 25 26 14 28 14 29 30 31 32 33 1.4501 1.3797 1.337 1.4568 1.4565 1.0197 1.3798 1.3369 1.0163 1.5239 1.0974 1.0961 1.0969 1.0968 1.3969 1.3899 1.3899 1.0779 1.5267 1.0969 1.0968 1.4021 1.0825 1.5209 1.0968 1.0968 1.4023 1.0823 1.4111 1.0878 1.0878 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 9 7 7 8 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 3 3 6 1 1 3 2 2 2 11 11 22 6 6 13 9 9 9 15 15 25 7 7 14 10 10 14 12 12 13 11 11 11 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 8 8 9 21 21 8 24 24 5 16 17 16 17 17 4 18 19 18 19 19 7 10 10 6 12 12 3 20 20 11 22 23 22 23 23 13 27 27 15 25 26 25 26 26 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 125.8443 124.3123 109.8434 110.9401 109.8045 109.8336 109.842 125.1896 124.9684 111.0586 107.9045 109.2884 110.407 111.3053 106.7238 110.3934 110.4716 110.2945 109.371 108.9549 107.2873 106.1336 131.3513 122.5152 106.138 131.3434 122.5186 108.0429 126.417 125.54 110.3093 110.2908 109.9625 109.3434 109.0667 107.819 115.6325 122.2924 122.0749 111.3576 110.0778 110.1366 108.9836 109.0034 107.1774 115.6263 121.7946 122.5791 121.8516 119.1448 119.0036 121.8559 119.136 119.0081 111.0094 111.0167 110.2519 108.3158 108.0726 108.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 4 4 8 8 4 4 6 6 9 9 9 21 21 21 5 5 5 21 21 21 8 8 24 24 7 7 24 24 1 1 1 16 16 16 17 17 17 1 1 10 10 1 1 7 7 3 3 6 6 2 2 2 22 22 22 23 23 23 6 6 27 27 9 9 9 25 25 25 26 26 26 7 7 28 28 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 5 16 17 5 16 17 7 10 7 10 3 20 3 20 4 18 19 4 18 19 11 22 23 11 22 23 6 12 6 12 1 20 1 20 2 18 19 2 18 19 2 18 19 3 12 3 12 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 14 29 14 29 31 32 33 31 32 33 31 32 33 13 30 13 30 12 30 12 30 90.0017 -148.8634 -33.1764 -89.9921 31.1427 146.8298 -179.9891 0.0076 0.0055 -179.9978 179.9784 0.0808 -0.0163 -179.9139 -179.5736 59.3284 -59.112 58.8307 -62.2673 179.2923 179.5845 -59.5257 59.2518 -58.8369 62.0529 -179.1696 -0.0172 179.9855 179.9778 -0.0195 0.0209 179.9196 -179.9742 -0.0754 179.2198 -59.0293 57.9589 59.5672 -178.682 -61.6938 -58.7688 62.9821 179.9703 0.007 -179.9954 -179.9901 0.0075 -179.9946 -0.1692 0.0016 179.8271 179.9891 0.002 -0.0079 -179.9949 -179.1237 -58.1386 59.8265 59.4221 -179.5929 -61.6277 -58.2543 62.7308 -179.304 -0.0098 179.949 -179.8357 0.1231 -60.2415 60.3009 -179.9714 178.1351 -61.3225 58.4053 61.4688 -177.9888 -58.2611 -0.0004 -179.9847 179.9865 0.0022 0.0096 179.9939 -179.9493 0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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= 7057 LenP2D= 23195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00294 0.00424 0.00489 0.00507 0.01008 0.01705 0.01987 0.02012 0.02017 0.02046 0.02075 0.02115 0.02140 0.02155 0.02159 0.02237 0.02488 0.02528 0.03662 0.04204 0.04285 0.04443 0.04716 0.04918 0.05489 0.05550 0.05607 0.05625 0.05825 0.08269 0.08775 0.09188 0.09647 0.12154 0.12453 0.12627 0.12736 0.13123 0.15966 0.15998 0.16000 0.16000 0.16008 0.16018 0.16026 0.16066 0.16171 0.20494 0.21889 0.22004 0.22135 0.22381 0.22628 0.23275 0.24092 0.24580 0.25002 0.27547 0.29711 0.29785 0.30789 0.33896 0.34001 0.34028 0.34042 0.34066 0.34105 0.34169 0.34250 0.34285 0.34310 0.34715 0.35069 0.35111 0.35699 0.35740 0.36208 0.36913 0.37800 0.39102 0.39696 0.42119 0.43683 0.44153 0.44593 0.44956 0.45380 0.46564 0.47707 0.49000 0.56011 0.57012 RFO step: Lambda=-3.63449916D-08. 1 2 3 0.00110820 0.00000106 0.00000000 0.00000058 0.00000007 0.00000007 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 A59 A60 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 2.81109 2.68366 2.56625 2.76436 2.80903 1.94211 2.66851 2.57690 1.92968 2.94320 2.08228 2.08634 2.10874 2.09005 2.69723 2.66512 2.66350 2.05313 2.91192 2.10932 2.09365 2.66140 2.06593 2.91693 2.09051 2.09758 2.66178 2.06646 2.69755 2.06727 2.06722 2.08955 2.08969 2.08586 2.19625 2.19180 1.89338 2.04796 1.98223 1.95370 1.90857 2.19905 2.17553 1.97052 1.90145 1.88174 1.89913 1.92987 1.87881 1.88629 2.00428 1.89326 1.91510 1.90008 1.86269 1.86427 2.29738 2.12142 1.84685 2.30687 2.12946 1.91168 2.18350 2.18796 1.93446 1.95994 1.88583 1.90565 1.90811 1.86808 2.03348 2.13525 2.11445 1.95670 1.89986 1.90739 1.92622 1.90809 1.86315 2.03000 2.13521 2.11798 2.12608 2.08061 2.07649 2.12592 2.08020 2.07706 1.94360 1.94175 1.93524 1.88266 1.87957 1.87825 1.33463 -2.83660 -0.80241 -1.73591 0.37604 2.41023 -3.08646 0.07146 -0.00579 -3.13105 3.08551 -0.06461 0.00464 3.13770 -2.56834 1.57084 -0.51087 1.39016 -0.75384 -2.83556 3.10391 -1.04266 1.01359 -0.84200 1.29461 -2.93232 -0.00200 3.13555 -3.13420 0.00335 -0.00162 -3.13466 3.13073 -0.00231 3.11002 -0.97572 1.05693 0.99675 -3.08899 -1.05634 -1.06329 1.13415 -3.11639 0.00468 -3.13338 3.13195 -0.00611 3.12719 -0.01174 0.00394 -3.13500 -3.13367 0.00595 0.00334 -3.14023 3.13540 -1.01172 1.01706 0.96750 3.10357 -1.15084 -1.07085 1.06522 3.09400 0.00055 -3.14096 3.13952 -0.00200 -1.04973 1.05117 3.14087 3.11244 -1.06984 1.01985 1.06820 -3.11408 -1.02438 0.00118 3.14093 -3.13846 0.00129 -0.00319 3.14024 3.13833 -0.00143 0.00006 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00017 0.00007 -0.00005 0.00005 0.00014 0.00004 0.00011 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 0.00001 0.00003 -0.00006 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00001 0.00000 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-0.00011 -0.00015 -0.00009 -0.00007 -0.00004 -0.00002 -0.00005 0.00005 -0.00008 -0.00003 0.00007 -0.00007 -0.00014 -0.00004 -0.00017 0.00004 0.00002 0.00008 0.00006 0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 0.00009 0.00001 0.00010 -0.00008 -0.00008 0.00001 -0.00006 0.00005 0.00000 -0.00010 0.00005 0.00013 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00004 -0.00005 -0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00002 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0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00016 0.00016 -0.00001 0.00009 -0.00017 -0.00016 -0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00016 0.00003 0.00004 0.00014 -0.00022 0.00010 -0.00001 0.00009 0.00006 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00007 0.00000 -0.00015 0.00010 0.00013 -0.00002 -0.00002 -0.00001 0.00004 0.00009 -0.00009 -0.00004 0.00007 0.00004 -0.00008 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00076 0.00077 0.00082 0.00076 0.00077 0.00082 0.00020 -0.00007 0.00020 -0.00006 -0.00009 -0.00022 -0.00008 -0.00021 -0.00069 -0.00071 -0.00075 -0.00035 -0.00037 -0.00041 -0.00220 -0.00211 -0.00223 -0.00254 -0.00245 -0.00257 0.00020 0.00011 0.00011 0.00002 -0.00008 0.00006 0.00001 0.00015 0.00055 0.00058 0.00065 0.00059 0.00063 0.00069 0.00038 0.00041 0.00048 -0.00024 -0.00016 -0.00001 0.00007 0.00029 0.00006 0.00000 -0.00024 0.00004 0.00004 -0.00005 -0.00006 -0.00005 0.00004 -0.00013 -0.00009 0.00000 -0.00016 -0.00020 -0.00011 -0.00027 -0.00007 -0.00010 0.00016 0.00013 0.00012 0.00009 0.00011 0.00011 0.00009 0.00011 0.00015 0.00012 0.00014 -0.00002 -0.00002 -0.00001 -0.00001 0.00008 0.00008 0.00011 0.00011 2.81131 2.68374 2.56616 2.76443 2.80916 1.94212 2.66861 2.57686 1.92967 2.94315 2.08225 2.08629 2.10874 2.09003 2.69715 2.66509 2.66348 2.05314 2.91188 2.10928 2.09363 2.66141 2.06592 2.91686 2.09050 2.09758 2.66180 2.06646 2.69754 2.06727 2.06721 2.08955 2.08969 2.08585 2.19609 2.19197 1.89337 2.04805 1.98205 1.95354 1.90854 2.19906 2.17555 1.97053 1.90139 1.88158 1.89917 1.92991 1.87895 1.88606 2.00438 1.89325 1.91519 1.90013 1.86268 1.86428 2.29732 2.12148 1.84684 2.30689 2.12944 1.91172 2.18348 2.18795 1.93440 1.95995 1.88568 1.90575 1.90824 1.86806 2.03346 2.13524 2.11449 1.95678 1.89978 1.90735 1.92630 1.90812 1.86307 2.02999 2.13524 2.11796 2.12605 2.08065 2.07649 2.12594 2.08019 2.07705 1.94362 1.94178 1.93526 1.88261 1.87955 1.87824 1.33539 -2.83584 -0.80160 -1.73515 0.37681 2.41105 -3.08627 0.07139 -0.00558 -3.13111 3.08542 -0.06484 0.00456 3.13748 -2.56904 1.57013 -0.51162 1.38980 -0.75421 -2.83597 3.10171 -1.04477 1.01137 -0.84454 1.29216 -2.93489 -0.00180 3.13566 -3.13409 0.00338 -0.00170 -3.13460 3.13074 -0.00216 3.11057 -0.97514 1.05757 0.99735 -3.08836 -1.05565 -1.06291 1.13456 -3.11591 0.00443 -3.13355 3.13194 -0.00604 3.12748 -0.01168 0.00394 -3.13523 -3.13362 0.00599 0.00328 -3.14029 3.13534 -1.01168 1.01693 0.96741 3.10357 -1.15100 -1.07105 1.06511 3.09372 0.00048 -3.14106 3.13968 -0.00186 -1.04962 1.05126 3.14098 3.11255 -1.06976 1.01996 1.06835 -3.11396 -1.02424 0.00116 3.14091 -3.13847 0.00128 -0.00311 3.14032 3.13844 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.004442 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 4 6 8 5 9 21 7 8 24 5 16 17 18 19 7 10 12 20 11 22 23 13 27 15 25 26 14 28 14 29 30 31 32 33 1.4876 1.4201 1.358 1.4628 1.4865 1.0277 1.4121 1.3636 1.0211 1.5575 1.1019 1.104 1.1159 1.106 1.4273 1.4103 1.4095 1.0865 1.5409 1.1162 1.1079 1.4083 1.0932 1.5436 1.1062 1.11 1.4086 1.0935 1.4275 1.094 1.0939 1.1057 1.1058 1.1038 -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 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 4 4 6 5 5 9 7 7 8 1 1 1 5 5 16 2 2 2 4 4 18 1 1 7 3 3 6 1 1 3 2 2 2 11 11 22 6 6 13 9 9 9 15 15 25 7 7 14 10 10 14 12 12 13 11 11 11 31 31 32 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 8 8 9 21 21 8 24 24 5 16 17 16 17 17 4 18 19 18 19 19 7 10 10 6 12 12 3 20 20 11 22 23 22 23 23 13 27 27 15 25 26 25 26 26 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 125.8358 125.581 108.4827 117.3393 113.5733 111.9389 109.353 125.9963 124.6484 112.9023 108.945 107.816 108.8123 110.5737 107.6478 108.0763 114.8369 108.4757 109.7272 108.8663 106.7244 106.8151 131.6301 121.5485 105.8169 132.1739 122.0088 109.5314 125.1055 125.3611 110.8365 112.2964 108.0501 109.1855 109.3264 107.0331 116.5098 122.3408 121.1492 112.1104 108.8542 109.2852 110.3645 109.3253 106.7506 116.3103 122.3383 121.3513 121.8153 119.2104 118.9743 121.8064 119.1866 119.0069 111.3599 111.2542 110.8812 107.8683 107.6912 107.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 8 8 8 4 4 8 8 4 4 6 6 9 9 9 21 21 21 5 5 5 21 21 21 8 8 24 24 7 7 24 24 1 1 1 16 16 16 17 17 17 1 1 10 10 1 1 7 7 3 3 6 6 2 2 2 22 22 22 23 23 23 6 6 27 27 9 9 9 25 25 25 26 26 26 7 7 28 28 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 5 16 17 5 16 17 7 10 7 10 3 20 3 20 4 18 19 4 18 19 11 22 23 11 22 23 6 12 6 12 1 20 1 20 2 18 19 2 18 19 2 18 19 3 12 3 12 13 27 13 27 14 28 14 28 15 25 26 15 25 26 15 25 26 14 29 14 29 31 32 33 31 32 33 31 32 33 13 30 13 30 12 30 12 76.4687 -162.5254 -45.9749 -99.4604 21.5455 138.096 -176.8413 4.0941 -0.3315 -179.396 176.7866 -3.7022 0.2656 179.7769 -147.1552 90.0027 -29.2707 79.6501 -43.192 -162.4655 177.8412 -59.7401 58.0746 -48.243 74.1757 -168.0095 -0.1146 179.6537 -179.5762 0.192 -0.093 -179.6027 179.3776 -0.1322 178.191 -55.9046 60.5574 57.1097 -176.9859 -60.5239 -60.9221 64.9822 -178.5558 0.2679 -179.5296 179.4475 -0.35 179.1748 -0.6729 0.2256 -179.6221 -179.5459 0.3409 0.1912 -179.922 179.645 -57.9673 58.2732 55.4336 177.8213 -65.9382 -61.3551 61.0326 177.273 0.0315 -179.964 179.8812 -0.1144 -60.1453 60.2276 179.9584 178.3297 -61.2975 58.4333 61.2035 -178.4237 -58.6929 0.0673 179.9618 -179.8208 0.0737 -0.1827 179.9226 179.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.729139 0.000000 2.163769 5.712428 0.000000 1.450071 2.447766 3.562603 0.000000 2.452142 1.456760 4.339536 1.523897 0.000000 1.379736 4.629629 2.219560 2.519832 3.338377 0.000000 2.219455 5.789826 1.379786 3.631196 4.406830 1.396856 0.000000 1.336983 4.567175 1.336855 2.464945 3.288036 2.223411 2.223328 0.000000 4.851603 1.456476 6.665665 3.750759 2.400011 5.652838 6.741132 5.592463 0.000000 2.523814 4.880804 3.553262 3.149944 3.792165 1.389944 2.443442 3.587114 5.834507 0.000000 6.152930 2.448586 8.057600 4.895213 3.752587 6.986245 8.141327 6.915955 1.526668 7.073556 0.000000 3.553147 6.988762 2.523746 4.906197 5.613259 2.443448 1.389906 3.586958 7.871429 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15914 0.83096 0.83728 0.67319 1.03910 0.99943 1.08254 0.10938 0.03635 0.32847 1.15935 0.83094 0.83854 0.76348 0.91665 1.15577 0.98495 0.08279 0.32570 0.18126 1.15908 0.83110 0.83570 0.70976 1.02396 1.02536 1.10595 0.13295 0.15716 0.36818 1.17425 0.81413 0.73607 0.66975 0.76374 0.99062 0.91723 0.05282 0.21774 0.10805 1.17427 0.81420 0.73381 0.61120 0.82293 0.95505 0.88540 0.02356 0.24064 0.09878 1.17421 0.81392 0.76644 0.27381 0.84593 0.93135 0.87473 -0.06608 -0.07217 0.14539 1.17423 0.81393 0.76494 0.28566 0.96499 0.80661 0.87341 -0.03518 -0.03945 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-8.6026 -6.1695 6.3711 18.3856 3.0861 -21.4717 -8.6026 -6.1695 6.3711 129.3194 -36.0894 7.5716 74.5112 7.2928 -39.8382 19.0178 -6.0305 -3.1611 4.8304 -5111.6190 -611.7645 -292.1280 -17.6601 -169.7189 2.0561 34.6171 -28.0971 5.4325 -974.2053 -1059.1774 -177.8019 54.4806 -32.5529 -10.7518 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 0 186.14849999999996 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785545 0.000000 2.223035 5.851635 0.000000 1.487564 2.445293 3.660536 0.000000 2.538075 1.462835 4.506960 1.557474 0.000000 1.420133 4.652198 2.264954 2.589065 3.341731 0.000000 2.286206 5.871545 1.412115 3.731326 4.485741 1.427312 0.000000 1.358003 4.708119 1.363636 2.531372 3.480741 2.254709 2.264910 0.000000 4.972046 1.486474 6.843614 3.759148 2.519281 5.860031 6.971041 5.705240 0.000000 2.582021 4.858156 3.613749 3.232522 3.719067 1.410320 2.476423 3.640836 6.105828 0.000000 6.217295 2.492696 8.190375 4.854938 3.850619 7.137695 8.321866 6.983028 1.540920 7.288194 0.000000 3.634446 7.052902 2.579381 5.016509 5.662879 2.481222 1.409465 3.651300 8.142476 2.912322 9.507838 0.000000 3.779513 6.204727 4.166853 4.617554 5.041042 2.396989 2.786087 4.593215 7.390384 1.408350 8.595847 2.478144 0.000000 4.182386 7.162946 3.771424 5.341885 5.860569 2.790822 2.393852 4.597406 8.296554 2.478072 9.599713 1.408555 1.427481 0.000000 7.489422 3.869680 9.324798 6.212278 5.074607 8.414455 9.522676 8.140362 2.558822 8.599056 1.543573 10.695960 9.863811 10.821932 0.000000 2.119280 2.654751 3.977731 1.101896 2.178698 3.444659 4.378828 2.666536 3.807847 4.252193 4.746966 5.741926 5.612924 6.229360 6.067916 0.000000 2.106357 2.713289 4.275819 1.104044 2.202987 2.794074 4.090050 3.300542 4.181393 3.037219 5.055468 5.237586 4.421868 5.336728 6.524300 1.780649 0.000000 2.771769 2.180925 4.606402 2.200965 1.115900 3.080930 4.270369 3.851670 3.098939 3.123145 4.430366 5.250629 4.327079 5.239215 5.588430 3.101791 2.577913 0.000000 2.789852 2.094890 4.355330 2.182430 1.106005 3.702303 4.576315 3.336839 2.580201 4.333661 4.058742 5.787166 5.564987 6.178396 5.044231 2.502772 3.103355 1.782920 0.000000 2.172920 4.796366 2.180539 2.867173 3.760338 3.304242 3.312773 1.086471 5.645641 4.657885 6.846211 4.666795 5.669210 5.672931 7.924724 2.576338 3.739869 4.375347 3.436927 0.000000 4.211983 1.027718 6.382457 2.852060 2.097274 4.881467 6.215972 5.305982 2.099367 4.813146 2.646430 7.304608 6.124503 7.232191 4.110153 3.209341 2.715033 2.451426 2.969806 5.515396 0.000000 5.351658 2.171295 7.125386 4.307776 2.840454 6.038126 7.122735 6.124726 1.116206 6.150216 2.179637 8.177902 7.321633 8.236170 2.763965 4.572837 4.732862 3.044195 2.824938 6.187217 2.588541 0.000000 4.951999 2.111314 6.600664 3.876355 2.758328 5.987795 6.938350 5.431701 1.107914 6.468001 2.175294 8.174536 7.755847 8.508345 2.810277 3.717622 4.529010 3.515649 2.395683 5.197212 2.980532 1.788264 0.000000 3.200828 6.735325 1.021144 4.588465 5.404966 3.256337 2.175269 2.117920 7.644160 4.560038 9.000457 2.966618 4.950865 4.316669 10.071467 4.774190 5.243185 5.542707 5.126680 2.573379 7.324489 7.928295 7.297700 0.000000 6.199896 2.715560 8.172198 4.781299 4.093328 7.251451 8.416075 6.887194 2.167940 7.510600 1.106248 9.673242 8.875338 9.847984 2.189714 4.450833 4.944465 4.861977 4.325551 6.636562 2.907005 3.089387 2.501885 8.954224 0.000000 6.490149 2.726212 8.577603 5.096393 4.124960 7.259749 8.541198 7.419640 2.176305 7.201139 1.109990 9.649549 8.464018 9.584110 2.179151 5.144983 5.076770 4.512670 4.570781 7.413932 2.444520 2.545776 3.090444 9.454650 1.778667 0.000000 2.941828 4.273904 4.461707 3.062905 3.383766 2.198587 3.478203 4.205945 5.558050 1.093241 6.606027 4.005507 2.184369 3.471283 7.956099 4.119794 2.612749 2.739882 4.212246 5.114187 4.036320 5.604710 6.081232 5.454128 6.854680 6.392411 0.000000 4.482306 8.000332 2.945040 5.926638 6.584267 3.481772 2.198025 4.218982 9.036489 4.005821 10.434010 1.093526 3.472987 2.186916 11.579433 6.558320 6.220153 6.219153 6.592784 5.125272 8.314252 9.068642 8.982383 2.954523 10.583288 10.633007 5.098977 0.000000 4.715786 6.686987 5.259465 5.359560 5.659284 3.395329 3.879652 5.632525 7.853627 2.164239 8.972614 3.453820 1.093953 2.178846 10.234969 6.393773 5.017118 4.838911 6.279567 6.696690 6.459142 7.708038 8.339987 6.041279 9.311639 8.714026 2.507792 4.357937 0.000000 5.275159 8.187416 4.710566 6.426148 6.898712 3.884358 3.392613 5.638284 9.297520 3.453912 10.598703 2.164141 2.179179 1.093925 11.801824 7.321277 6.382101 6.214194 7.209657 6.701963 8.215902 9.176011 9.532807 5.123642 10.882919 10.543158 4.355907 2.511046 2.487872 0.000000 7.772358 4.202311 9.565937 6.580201 5.269833 8.562382 9.661922 8.471390 2.831441 8.646635 2.201955 10.749270 9.828079 10.796541 1.105745 6.597476 6.902417 5.584256 5.213945 8.353653 4.387935 2.577585 3.193986 10.324007 3.115447 2.543893 7.999246 11.633505 10.134616 11.726319 0.000000 7.542623 4.204672 9.214344 6.349864 5.255406 8.567754 9.563364 8.018597 2.830507 8.919670 2.200675 10.783200 10.198653 11.045207 1.105815 6.080406 6.817325 5.881747 5.008686 7.679681 4.671917 3.121706 2.630193 9.877189 2.556793 3.108333 8.387172 11.600330 10.667595 12.046825 1.787695 0.000000 8.369851 4.680751 10.268117 7.024879 5.990375 9.309059 10.461199 9.048334 3.518720 9.446105 2.194431 11.644875 10.724697 11.736198 1.103788 6.824344 7.232180 6.516850 6.047602 8.806509 4.774290 3.783192 3.816161 11.026704 2.531967 2.519527 8.739174 12.550290 11.052010 12.717290 1.784044 1.783239 0.000000 1.5147044 0.2108858 0.1930129 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= 182 182 182 182 182 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 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= 7005 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.64D-04 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -630.975603546697 -630.997782881518 -0.022179334821 -631.054497404962 -0.056714523443 -629.569689559563 1.484807845399 -631.216317922059 -1.646628362496 -631.234777431195 -0.018459509136 -631.250014551614 -0.015237120419 -631.250631421030 -0.000616869415 -631.250748506250 -0.000117085220 -631.250760056554 -0.000011550304 -631.250764465856 -0.000004409302 -631.250739060081 0.000025405774 -631.250738504039 0.000000556042 -631.250739309957 -0.000000805918 -631.250739329014 -0.000000019057 -631.250739338361 -0.000000009347 -631.250739338554 -0.000000000193 -631.250739338570 -0.000000000016 -631.250739338575 -0.000000000005 -631.250739339 19 6.291113490913e+02 -3.351777071173e+03 1.140840281009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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. 2.44167111e+00 -1.17892366e+00 -2.06797475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 7 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 -0.018428968 -0.003639076 0.012812441 0.009648493 -0.014377453 0.004121972 0.019133245 -0.022448827 -0.013446031 -0.010499393 -0.005303987 0.008605157 -0.000377955 0.001646217 0.003860476 -0.002743749 0.011897193 0.002145628 0.017633910 0.003822862 -0.006437707 -0.008488914 -0.014545992 -0.000138258 -0.014795412 -0.000677555 0.004580194 0.003043969 0.009572565 0.000957564 -0.001756105 -0.001951625 -0.002107461 0.006229921 0.006281152 -0.001230899 -0.006228310 0.007447974 0.004409554 0.010085097 -0.001710305 -0.004532517 -0.004406680 0.002294875 -0.000677266 -0.004674732 -0.002276396 0.001963254 0.001415388 0.003942446 0.003321543 0.008926687 0.009916921 -0.010012673 -0.002985661 -0.004749259 -0.004101779 -0.003833526 -0.004368875 0.001157234 -0.002433183 0.005365032 0.009648772 0.000669783 0.010556151 -0.010357949 0.001141949 -0.005279221 -0.003610168 0.001893761 -0.003476347 -0.001490814 0.001908857 -0.005053548 0.003878582 0.001627981 0.005056491 0.006279976 -0.004773699 0.004612075 0.002991717 0.007117139 -0.001623573 -0.003289446 0.000365077 0.004164236 0.000789101 0.003386261 0.002315359 -0.000886240 0.000073981 0.006056161 -0.004581560 -0.001546501 -0.004542404 -0.005327361 -0.006328713 0.001076730 0.000704964 0.022448827 0.007006652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.264306129909 -631.264315880288 -0.000009750378 -631.264315775376 0.000000104912 -631.264315905660 -0.000000130284 -631.264315908645 -0.000000002986 -631.264315909480 -0.000000000835 -631.264315909539 -0.000000000059 -631.264315909543 -0.000000000004 -631.264315910 8 6.280660659047e+02 -3.318158981526e+03 1.124913027274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.245425 -14.241626 -14.092175 -10.164454 -10.116451 -10.112168 -10.088083 -10.064743 -10.064550 -10.055841 -10.054275 -10.053888 -10.012730 -9.974936 -9.955936 -1.140432 -1.025762 -0.936956 -0.934056 -0.853283 -0.843495 -0.835031 -0.786563 -0.747871 -0.740354 -0.728443 -0.695118 -0.672020 -0.663293 -0.628424 -0.615559 -0.613789 -0.601935 -0.584930 -0.559155 -0.552727 -0.545400 -0.542008 -0.522319 -0.505959 -0.501491 -0.482417 -0.472680 -0.467560 -0.463541 -0.453931 -0.437858 -0.434423 -0.421992 -0.391779 -0.375999 -0.375158 -0.368192 -0.366516 -0.280153 -0.230801 -0.175798 -0.174165 -0.108198 -0.069349 -0.066271 -0.057184 -0.047374 -0.044725 -0.024053 -0.019769 -0.014249 -0.002773 0.009851 0.010619 0.015173 0.017842 0.025690 0.041917 0.045334 0.049106 0.051135 0.058673 0.067267 0.075641 0.077381 0.088013 0.097934 0.105029 0.109105 0.113366 0.120953 0.131375 0.137518 0.139224 0.144796 0.148398 0.152544 0.158077 0.163989 0.182990 0.189210 0.197518 0.203262 0.204989 0.209329 0.218810 0.224067 0.227400 0.233367 0.240766 0.243041 0.247461 0.248970 0.265354 0.272379 0.278438 0.282410 0.290837 0.292085 0.306097 0.327110 0.338863 0.357527 0.365356 0.373674 0.395753 0.400612 0.418611 0.438932 0.462319 0.470323 0.479742 0.483860 0.525885 0.551571 0.565979 0.592084 0.637461 0.652068 0.667218 0.682758 0.693331 0.738387 0.751144 0.763488 0.780519 0.781311 0.803564 0.821053 0.839853 0.861040 0.879235 0.898385 0.905302 0.929063 0.950570 0.956106 0.972264 0.973456 1.002855 1.014563 1.020679 1.036807 1.037355 1.064321 1.082747 1.093642 1.126206 1.134549 1.172379 1.240198 1.299851 1.321557 1.344991 1.422044 22.134854 22.280061 22.367640 22.394782 22.423959 22.430425 22.478961 22.494008 22.517780 22.528818 22.572858 22.616651 31.289232 31.338035 31.396490 22.044856 22.044286 22.049059 15.955442 15.953952 15.953408 15.957389 15.954688 15.955314 15.958775 15.956185 15.955936 15.959572 15.958395 15.957716 1.829421 2.077589 1.673820 1.653421 1.593058 1.697662 1.662685 1.446947 1.659950 1.492072 1.632234 1.553336 1.406519 1.391629 1.606250 1.336129 1.315673 1.343927 1.295926 1.149689 1.437436 1.238393 1.369257 1.343979 1.214742 1.223172 1.160076 1.413963 1.150296 1.378370 1.268467 1.323689 1.132361 1.068259 1.348072 1.246087 1.211185 1.287022 1.124396 1.660907 1.745126 1.620757 1.647655 1.372899 1.309651 1.624385 1.313676 1.580808 1.820269 1.335506 1.667528 1.263248 1.265831 1.304194 1.421190 1.368045 1.398559 1.240042 1.318814 1.374947 1.222492 1.198801 1.172368 0.999791 1.409814 1.283998 1.463615 1.301045 1.411494 1.036781 1.466527 1.294548 1.359304 1.250898 1.450844 1.387224 1.631087 1.487312 1.553511 1.665713 1.315354 1.502086 1.712809 1.675967 1.809501 1.463013 1.517344 2.196033 1.555836 1.880020 1.633054 1.490901 1.890979 1.771927 1.550088 1.856520 2.084320 2.081290 1.895173 2.400736 1.734511 2.039879 1.715817 1.787785 2.522826 2.049149 2.017665 2.623643 2.051445 2.220324 2.027734 3.209007 1.741041 2.121559 2.167880 2.328835 2.633975 2.358862 2.361148 2.725444 2.555709 2.566817 2.409335 2.652598 2.745424 2.876909 2.880207 2.944884 2.948590 2.929045 2.825466 2.954146 3.047341 2.814614 2.971409 2.949311 2.674584 2.622193 2.741583 2.632385 2.597344 2.568264 2.684269 2.626879 2.584090 2.690208 2.735064 2.640266 2.593209 2.769054 2.862097 2.912057 3.754217 3.038504 3.707716 3.443579 57.408065 57.400311 57.408052 57.408300 57.403591 57.408222 57.387418 57.396052 57.396571 57.396914 57.375402 57.382165 80.069397 80.074743 80.072799 6.280660659047D+02 PT1830S Fri May 5 10:59:48 2017 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 H H H H H H H H H H H H H H H H H H -0.095832 -0.239413 -0.349199 -0.444375 -0.359831 0.312471 0.235398 -0.088863 -0.366778 -0.315523 -0.387583 -0.314017 -0.202794 -0.187127 -0.672292 0.266990 0.246813 0.210106 0.228647 0.319213 0.247523 0.193165 0.221332 0.376493 0.230770 0.194855 0.270479 0.273977 0.266248 0.269364 0.210314 0.213062 0.236407 1.00000 -10.11217 -10.08808 -10.06474 -10.06455 -10.05584 -10.05427 -10.05389 -10.01273 -9.97494 -9.95594 -1.14043 -1.02576 -0.93696 -0.93406 -0.85328 -0.84349 -0.83503 -0.78656 -0.74787 -0.74035 -0.72844 -0.69512 -0.67202 -0.66329 -0.62842 -0.61556 -0.61379 -0.60194 -0.58493 -0.55915 -0.55273 -0.54540 -0.54201 -0.52232 -0.50596 -0.50149 -0.48242 -0.47268 -0.46756 -0.46354 -0.45393 -0.43786 -0.43442 -0.42199 -0.39178 -0.37600 -0.37516 -0.36819 -0.36652 -0.28015 -0.23080 -0.17580 -0.17417 -0.10820 -0.06935 -0.06627 -0.05718 -0.04737 -0.04473 -0.02405 -0.01977 -0.01425 -0.00277 0.00985 0.01062 0.01517 0.01784 0.02569 0.04192 0.04533 0.04911 0.05114 0.05867 0.06727 0.07564 0.07738 0.08801 0.09793 0.10503 0.10911 0.11337 0.12095 0.13137 0.13752 0.13922 0.14480 0.14840 0.15254 0.15808 0.16399 0.18299 0.18921 0.19752 0.20326 0.20499 0.20933 0.21881 0.22407 0.22740 0.23337 0.24077 0.24304 0.24746 0.24897 0.26535 0.27238 0.27844 0.28241 0.29084 0.29208 0.30610 0.32711 0.33886 0.35753 0.36536 0.37367 0.39575 0.40061 0.41861 0.43893 0.46232 0.47032 0.47974 0.48386 0.52589 0.55157 0.56598 0.59208 0.63746 0.65207 0.66722 0.68276 0.69333 0.73839 0.75114 0.76349 0.78052 0.78131 0.80356 0.82105 0.83985 0.86104 0.87923 0.89838 0.90530 0.92906 0.95057 0.95611 0.97226 0.97346 1.00285 1.01456 1.02068 1.03681 1.03735 1.06432 1.08275 1.09364 1.12621 1.13455 1.17238 1.24020 1.29985 1.32156 1.34499 1.42204 22.13485 22.28006 22.36764 22.39478 22.42396 22.43042 22.47896 22.49401 22.51778 22.52882 22.57286 22.61665 31.28923 31.33803 31.39649 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.83095 0.83545 0.71332 1.01555 0.98398 1.07479 0.12113 0.05839 0.33978 1.15928 0.83113 0.82619 0.74632 0.89385 1.14346 1.02599 0.07693 0.33395 0.26063 1.15913 0.83112 0.83270 0.73302 1.00472 1.01553 1.10451 0.13566 0.17975 0.38314 1.17439 0.81410 0.74249 0.65775 0.73273 0.96942 0.92124 0.05734 0.20031 0.12625 1.17432 0.81429 0.73216 0.63014 0.82194 0.92825 0.88313 0.04380 0.23266 0.10632 1.17430 0.81399 0.76291 0.33660 0.82193 0.91917 0.86642 -0.07772 -0.06202 0.15543 1.17431 0.81400 0.76269 0.32926 0.95356 0.79024 0.85869 -0.05586 -0.03796 0.16422 1.17434 0.81428 0.77959 0.40552 0.84735 0.92175 0.80690 0.06934 0.10045 0.14431 1.17437 0.81429 0.73525 0.61650 0.81474 0.94276 0.85880 0.03704 0.23077 0.11653 1.17435 0.81410 0.75326 0.53574 0.93550 0.88745 0.80398 0.13383 0.04719 0.21326 1.17429 0.81428 0.72490 0.61365 0.84672 0.92536 0.88545 0.05821 0.18656 0.14711 1.17435 0.81414 0.75204 0.54318 0.90320 0.91613 0.80657 0.10122 0.07774 0.21049 1.17443 0.81412 0.75969 0.55042 0.88173 0.94630 0.76773 -0.01963 0.14070 0.18602 1.17444 0.81414 0.76141 0.54210 0.92880 0.90128 0.76360 0.11125 0.00716 0.17898 1.17424 0.81440 0.72426 0.68688 0.88508 0.92287 0.89807 0.16550 0.21054 0.18538 0.50759 0.23546 0.50988 0.23503 0.51310 0.26067 0.51336 0.25986 0.50075 0.18697 0.50310 0.23094 0.51332 0.28910 0.51578 0.27097 0.47767 0.14856 0.51199 0.26501 0.51290 0.29319 0.50972 0.22402 0.50837 0.22180 0.51025 0.22751 0.51013 0.22453 0.50991 0.27714 0.50987 0.27865 0.50975 0.25536 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 H H H H H H H H H H H H H H H H H H -0.132574 -0.297708 -0.379283 -0.396016 -0.366998 0.289007 0.246836 -0.063830 -0.341046 -0.298662 -0.376524 -0.299058 -0.201517 -0.183169 -0.667231 0.256950 0.255091 0.226234 0.226783 0.312275 0.265955 0.197578 0.213248 0.373774 0.223001 0.193908 0.266260 0.269829 0.262241 0.265332 0.212951 0.211472 0.234891 1.00000 2.14994076e+00 -1.23265604e+00 -2.79211677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4646 -3.1331 -0.7097 6.3389 -41.4571 -61.6037 -87.8861 -7.5481 -5.6050 7.3926 22.1919 2.0453 -24.2372 -7.5481 -5.6050 7.3926 115.3820 -41.3924 6.1795 68.3618 6.0550 -36.0073 14.2485 -5.4400 -2.6421 11.4497 -5279.8828 -588.8657 -272.0635 -5.5941 -182.4829 -1.9495 18.3025 -45.7846 -29.2192 -1010.2435 -1124.8781 -167.7596 47.0092 -39.2616 -12.9731 0 -631.2643159 4.437E-9 1.976E-5 16.499134,1.5206194,-18.0197534,-5.6118278,-4.1671604,5.4962483 C01 [X(C12H18N3)] 2.5996101 -1.2583327 -0.2498126 @ 0.000038538 -0.000100907 -0.000028262 0.000002166 -0.000005346 0.000023315 -0.000015294 -0.000034925 -0.000008391 -0.000075293 0.000046527 0.000026840 0.000021675 -0.000009647 -0.000006551 0.000039875 0.000007151 0.000004020 -0.000017523 0.000025755 -0.000004162 0.000002587 0.000065639 -0.000007283 -0.000028697 0.000007542 -0.000016460 -0.000018623 -0.000015261 0.000026869 -0.000011974 -0.000002816 -0.000021760 0.000002966 -0.000023628 -0.000008642 0.000016359 0.000001297 -0.000001696 -0.000009334 0.000009044 0.000010911 0.000012543 0.000006689 0.000021874 0.000015297 -0.000004071 -0.000009201 -0.000003400 -0.000010979 -0.000016290 0.000001741 -0.000008047 -0.000001851 -0.000001586 0.000013228 0.000009129 0.000005104 -0.000002807 -0.000003118 0.000007407 0.000004952 -0.000014245 -0.000000638 0.000001512 0.000021128 0.000007355 0.000018211 -0.000002114 0.000001120 0.000006209 -0.000004291 0.000002701 0.000003212 -0.000000829 0.000003148 -0.000002265 0.000005122 0.000003008 -0.000009744 -0.000001848 -0.000003719 0.000002560 -0.000000254 0.000003689 -0.000007294 0.000005268 0.000000827 -0.000005696 0.000006622 -0.000002410 0.000004098 0.000002221 -0.000003443 0.000013278 -0.000002310 0.000003826 0.000006530 -0.000003761 186.14849999999996 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035810 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14849999999996 1 1 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13293.inp" -scrdir="/scratch/" chk=000035810-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 000035810 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 1 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 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 2 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| 0.000171 0.000040 0.083373 0.029995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.9156187942 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 0 186.14849999999996 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.785545 0.000000 2.223035 5.851635 0.000000 1.487565 2.445293 3.660536 0.000000 2.538075 1.462834 4.506959 1.557474 0.000000 1.420133 4.652198 2.264953 2.589065 3.341731 0.000000 2.286205 5.871545 1.412115 3.731326 4.485741 1.427312 0.000000 1.358003 4.708120 1.363635 2.531372 3.480741 2.254710 2.264909 0.000000 4.972046 1.486474 6.843613 3.759149 2.519281 5.860032 6.971042 5.705241 0.000000 2.582020 4.858156 3.613749 3.232522 3.719067 1.410320 2.476423 3.640836 6.105829 0.000000 6.217296 2.492696 8.190374 4.854938 3.850618 7.137696 8.321866 6.983028 1.540920 7.288194 0.000000 3.634445 7.052902 2.579381 5.016509 5.662879 2.481222 1.409466 3.651300 8.142476 2.912322 9.507837 0.000000 3.779512 6.204727 4.166852 4.617553 5.041042 2.396989 2.786087 4.593214 7.390384 1.408349 8.595847 2.478144 0.000000 4.182385 7.162945 3.771424 5.341885 5.860569 2.790822 2.393852 4.597406 8.296554 2.478071 9.599712 1.408555 1.427481 0.000000 7.489422 3.869680 9.324798 6.212278 5.074606 8.414455 9.522676 8.140362 2.558822 8.599056 1.543573 10.695960 9.863810 10.821932 0.000000 2.119281 2.654752 3.977730 1.101896 2.178698 3.444659 4.378828 2.666535 3.807848 4.252193 4.746966 5.741926 5.612923 6.229359 6.067916 0.000000 2.106358 2.713288 4.275819 1.104043 2.202987 2.794074 4.090050 3.300542 4.181393 3.037220 5.055468 5.237586 4.421867 5.336728 6.524299 1.780648 0.000000 2.771769 2.180925 4.606402 2.200964 1.115900 3.080930 4.270369 3.851670 3.098939 3.123145 4.430366 5.250628 4.327078 5.239214 5.588430 3.101791 2.577912 0.000000 2.789852 2.094890 4.355329 2.182429 1.106004 3.702303 4.576315 3.336839 2.580202 4.333661 4.058742 5.787166 5.564986 6.178395 5.044230 2.502772 3.103354 1.782920 0.000000 2.172920 4.796366 2.180539 2.867172 3.760337 3.304241 3.312772 1.086470 5.645641 4.657884 6.846211 4.666795 5.669209 5.672930 7.924723 2.576337 3.739868 4.375347 3.436926 0.000000 4.211983 1.027717 6.382457 2.852060 2.097274 4.881467 6.215972 5.305982 2.099367 4.813147 2.646429 7.304608 6.124503 7.232191 4.110153 3.209341 2.715032 2.451426 2.969805 5.515395 0.000000 5.351659 2.171296 7.125386 4.307776 2.840455 6.038127 7.122735 6.124726 1.116206 6.150216 2.179637 8.177902 7.321633 8.236170 2.763964 4.572838 4.732862 3.044196 2.824939 6.187217 2.588541 0.000000 4.951999 2.111315 6.600664 3.876355 2.758328 5.987795 6.938350 5.431701 1.107914 6.468001 2.175294 8.174536 7.755847 8.508345 2.810276 3.717622 4.529010 3.515649 2.395684 5.197212 2.980532 1.788264 0.000000 3.200827 6.735325 1.021144 4.588465 5.404966 3.256337 2.175268 2.117919 7.644160 4.560037 9.000456 2.966618 4.950864 4.316668 10.071467 4.774190 5.243184 5.542706 5.126679 2.573379 7.324489 7.928295 7.297700 0.000000 6.199896 2.715561 8.172197 4.781299 4.093328 7.251452 8.416074 6.887194 2.167940 7.510600 1.106249 9.673242 8.875337 9.847984 2.189714 4.450833 4.944464 4.861977 4.325551 6.636562 2.907005 3.089387 2.501885 8.954224 0.000000 6.490149 2.726212 8.577603 5.096393 4.124960 7.259749 8.541197 7.419640 2.176305 7.201140 1.109990 9.649549 8.464018 9.584109 2.179151 5.144983 5.076770 4.512670 4.570781 7.413932 2.444519 2.545776 3.090443 9.454649 1.778667 0.000000 2.941827 4.273904 4.461707 3.062904 3.383766 2.198587 3.478204 4.205945 5.558050 1.093242 6.606027 4.005507 2.184369 3.471283 7.956098 4.119794 2.612749 2.739881 4.212245 5.114186 4.036320 5.604710 6.081231 5.454128 6.854680 6.392410 0.000000 4.482306 8.000332 2.945041 5.926639 6.584267 3.481772 2.198025 4.218982 9.036490 4.005821 10.434010 1.093526 3.472987 2.186916 11.579433 6.558320 6.220153 6.219153 6.592784 5.125272 8.314253 9.068643 8.982384 2.954523 10.583289 10.633007 5.098977 0.000000 4.715785 6.686986 5.259464 5.359559 5.659284 3.395329 3.879652 5.632525 7.853626 2.164239 8.972613 3.453821 1.093954 2.178846 10.234969 6.393772 5.017118 4.838910 6.279567 6.696689 6.459142 7.708038 8.339987 6.041279 9.311639 8.714026 2.507792 4.357937 0.000000 5.275159 8.187416 4.710566 6.426149 6.898713 3.884358 3.392613 5.638285 9.297521 3.453912 10.598703 2.164142 2.179179 1.093925 11.801824 7.321277 6.382102 6.214194 7.209657 6.701964 8.215902 9.176011 9.532808 5.123642 10.882919 10.543158 4.355908 2.511046 2.487873 0.000000 7.772359 4.202311 9.565937 6.580201 5.269833 8.562383 9.661922 8.471390 2.831441 8.646636 2.201955 10.749270 9.828079 10.796541 1.105745 6.597477 6.902417 5.584256 5.213945 8.353652 4.387936 2.577584 3.193986 10.324007 3.115448 2.543893 7.999245 11.633506 10.134616 11.726320 0.000000 7.542623 4.204672 9.214343 6.349863 5.255406 8.567754 9.563363 8.018597 2.830506 8.919670 2.200675 10.783199 10.198652 11.045207 1.105814 6.080406 6.817324 5.881747 5.008685 7.679680 4.671916 3.121705 2.630192 9.877189 2.556793 3.108332 8.387171 11.600330 10.667594 12.046825 1.787694 0.000000 8.369852 4.680752 10.268117 7.024879 5.990376 9.309060 10.461199 9.048334 3.518721 9.446106 2.194431 11.644875 10.724697 11.736198 1.103788 6.824345 7.232180 6.516850 6.047602 8.806509 4.774291 3.783192 3.816161 11.026704 2.531968 2.519528 8.739174 12.550291 11.052010 12.717291 1.784044 1.783239 0.000000 C12H18N3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:15,11,14,13,12,10,9,5,4,8,7,6,2,3,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:33NNNCCC3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s1s3;s2;s6;s9;s7;s10;s12s13;s11;s4;s4;s5;s5;s8;s2;s9;s9;s3;s11;s11;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5147046 0.2108858 0.1930129 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= 7005 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.64D-04 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -631.001223735591 -631.020820586412 -0.019596850821 -631.078964696932 -0.058144110520 -629.660799876342 1.418164820590 -631.232804821224 -1.572004944882 -631.248420186795 -0.015615365571 -631.263657356301 -0.015237169506 -631.264203277569 -0.000545921268 -631.264296076927 -0.000092799359 -631.264306852193 -0.000010775266 -631.264310352715 -0.000003500522 -631.264311325728 -0.000000973013 -631.264260089729 0.000051235999 -631.264260231014 -0.000000141285 -631.264260265208 -0.000000034194 -631.264260316901 -0.000000051693 -631.264260320159 -0.000000003258 -631.264260320328 -0.000000000169 -631.264260320365 -0.000000000037 -631.264260320362 0.000000000004 -631.264260320 20 6.280663131370e+02 -3.318159539050e+03 1.124913346798e+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=154511369. 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= 4.52D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 8.31D+01 1.68D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 4.81D-01 8.46D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 9.56D-05 1.34D-03. 52 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 8.59D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 6.35D-13 7.11D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 3.35D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.505 8.951 152.728 17.283 -4.534 91.451 332.544 14.436 318.839 50.767 -17.126 152.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1650.100S Fri May 5 11:07:02 2017 -14.24542 -14.24162 -14.09216 -10.16445 -10.11644 -10.11216 -10.08809 -10.06474 -10.06455 -10.05584 -10.05427 -10.05388 -10.01273 -9.97493 -9.95593 -1.14043 -1.02576 -0.93695 -0.93405 -0.85328 -0.84349 -0.83503 -0.78656 -0.74787 -0.74035 -0.72844 -0.69512 -0.67202 -0.66329 -0.62842 -0.61556 -0.61378 -0.60193 -0.58492 -0.55916 -0.55272 -0.54540 -0.54201 -0.52232 -0.50596 -0.50149 -0.48242 -0.47268 -0.46756 -0.46354 -0.45393 -0.43786 -0.43442 -0.42199 -0.39178 -0.37600 -0.37516 -0.36819 -0.36652 -0.28014 -0.23080 -0.17579 -0.17415 -0.10819 -0.06934 -0.06624 -0.05717 -0.04736 -0.04472 -0.02405 -0.01976 -0.01424 -0.00276 0.00985 0.01063 0.01518 0.01785 0.02570 0.04191 0.04533 0.04912 0.05115 0.05868 0.06728 0.07566 0.07742 0.08803 0.09795 0.10507 0.10911 0.11339 0.12098 0.13140 0.13755 0.13925 0.14480 0.14841 0.15255 0.15813 0.16398 0.18304 0.18925 0.19755 0.20329 0.20499 0.20933 0.21881 0.22405 0.22742 0.23338 0.24077 0.24304 0.24747 0.24896 0.26540 0.27238 0.27844 0.28243 0.29088 0.29210 0.30611 0.32711 0.33887 0.35754 0.36536 0.37370 0.39576 0.40062 0.41859 0.43892 0.46233 0.47032 0.47974 0.48387 0.52580 0.55157 0.56598 0.59209 0.63747 0.65209 0.66722 0.68275 0.69335 0.73839 0.75115 0.76348 0.78052 0.78131 0.80355 0.82106 0.83985 0.86104 0.87923 0.89838 0.90532 0.92909 0.95055 0.95612 0.97226 0.97345 1.00286 1.01456 1.02070 1.03682 1.03736 1.06434 1.08276 1.09365 1.12622 1.13456 1.17239 1.24020 1.29985 1.32156 1.34500 1.42206 22.13486 22.28007 22.36764 22.39478 22.42396 22.43042 22.47896 22.49401 22.51779 22.52882 22.57286 22.61666 31.28924 31.33804 31.39650 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 H H H H H H H H H H H H H H H H H H -0.132695 -0.297679 -0.379412 -0.395958 -0.367070 0.289178 0.247016 -0.063795 -0.341123 -0.298659 -0.376486 -0.299105 -0.201505 -0.183212 -0.667172 0.256918 0.255082 0.226240 0.226800 0.312277 0.265943 0.197600 0.213255 0.373784 0.222991 0.193904 0.266221 0.269826 0.262223 0.265355 0.212929 0.211457 0.234872 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C C C C C C C C -0.132695 -0.031736 -0.005628 0.116042 0.085970 0.289178 0.247016 0.248482 0.069732 -0.032438 0.040409 -0.029279 0.060718 0.082142 -0.007915 1.00000 -2.61446637e+00 1.24698280e+00 -1.13119181e-01 2.15505274e+02 8.95098076e+00 1.52727873e+02 1.72834978e+01 -4.53395996e+00 9.14506535e+01 -26.6241 -3.9057 -2.1710 -0.0007 -0.0006 0.0005 8.5016 33.5476 53.1653 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 -22.8897 33.4580 53.0516 60.0813 93.5461 112.4941 153.9386 191.9769 216.4685 218.0684 248.8139 257.6336 329.8645 410.3864 418.0263 452.4191 467.8186 537.4537 567.7348 589.7724 620.2928 636.7953 683.1780 732.0281 755.0263 756.7876 760.5263 764.9686 789.2914 831.0038 863.3517 876.8870 885.9613 901.9988 957.5995 977.1022 1002.9315 1011.5740 1027.3777 1049.2202 1062.8472 1077.2001 1110.5453 1127.6918 1139.0281 1155.8915 1160.1659 1180.3910 1200.5758 1234.8782 1237.3720 1265.4990 1277.2325 1287.1261 1293.3786 1302.9318 1320.6219 1350.6682 1353.2829 1384.0676 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