Gaussian 09 GINC-KIMIK2072 CBGUSER 000036054 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.12309999999997 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7726.inp" -scrdir="/scratch/" chk=000036054.chk nprocshared=4 mem=3GB #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 000036054 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 11 27 12 13 13 30 31 13 32 33 6 12 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 25 26 28 29 1.4609 1.4561 1.0202 1.4567 1.2998 1.3751 1.0143 1.0141 1.3771 1.0145 1.0137 1.5395 1.5323 1.0996 1.5293 1.0983 1.0962 1.5298 1.0963 1.0985 1.5295 1.0963 1.0981 1.5319 1.0956 1.0984 1.5314 1.0978 1.098 1.0959 1.098 1.0968 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 12 13 13 30 13 13 32 1 1 1 6 6 12 5 5 5 7 7 15 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 2 2 2 5 5 28 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 27 27 13 30 31 31 32 33 33 6 12 14 12 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 28 29 28 29 29 3 4 4 115.4772 108.983 109.4534 117.0307 121.0762 121.5403 117.3835 120.998 122.2762 116.7257 116.4095 108.1102 107.0663 111.2025 106.2881 107.3242 117.648 108.8782 109.5035 107.2992 108.9571 103.6253 117.5893 109.9764 106.9695 108.7871 107.5078 105.2814 115.1025 109.9757 106.9786 110.5732 108.3353 105.3406 114.7676 111.4711 107.3542 110.6076 106.4456 105.5927 116.6279 107.6743 109.2136 107.6275 109.3611 105.7771 113.5693 112.8796 107.146 111.0693 106.7129 104.7928 108.4174 111.2535 109.308 110.5773 109.3111 107.9493 120.591 127.5889 111.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 27 27 27 5 5 5 27 27 27 13 13 13 12 12 30 30 31 31 32 32 33 33 1 1 1 12 12 12 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 12 14 6 12 14 10 25 26 10 25 26 5 28 29 3 4 2 4 2 4 2 3 2 3 7 15 16 7 15 16 7 15 16 2 28 29 2 28 29 2 28 29 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 -50.156 -176.1195 68.5314 -173.8007 60.2358 -55.1133 108.1725 -19.4029 -134.2509 -128.4304 103.9942 -10.8537 -179.7675 -57.9647 61.1553 -179.9985 0.0101 -0.0313 179.9614 -179.9317 0.061 179.99 -0.002 -0.1054 179.9026 -60.2174 177.5127 64.8544 64.1788 -58.0911 -170.7494 -179.3272 58.4029 -54.2553 -170.8023 66.9815 -51.7271 60.2351 -61.9811 179.3103 -55.6223 -177.8385 63.4529 60.7496 -64.461 -178.2971 -176.1762 58.6132 -55.2229 -64.5924 170.1971 56.361 44.6992 -80.9758 165.1141 170.4963 44.8213 -69.0888 -75.9741 158.3509 44.4409 -100.6621 26.0648 141.2493 24.7037 151.4306 -93.3849 139.6698 -93.6033 21.5811 67.1013 -171.8812 -57.4721 -60.0673 60.9503 175.3593 -174.2984 -53.2808 61.1282 -68.6036 59.9055 173.5687 170.354 -61.1369 52.5263 55.8948 -175.5962 -61.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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= 7021 NPrTT= 34786 LenC2= 6548 LenP2D= 22030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.99D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00336 0.00395 0.00424 0.00463 0.00519 0.00781 0.00974 0.01528 0.01807 0.01942 0.02233 0.02571 0.02794 0.02998 0.03133 0.03335 0.03807 0.03920 0.04291 0.04584 0.04686 0.04741 0.04869 0.04983 0.05175 0.05355 0.05660 0.06139 0.06149 0.06951 0.07246 0.07619 0.08710 0.08771 0.08909 0.09061 0.09254 0.09465 0.10175 0.11020 0.12186 0.12633 0.12754 0.12829 0.13808 0.14143 0.14831 0.14939 0.15837 0.16161 0.16523 0.17349 0.19380 0.21971 0.22735 0.23544 0.25245 0.26143 0.26227 0.27995 0.28436 0.29268 0.29342 0.30323 0.30425 0.31194 0.32691 0.33779 0.33834 0.33872 0.33902 0.33907 0.33921 0.33970 0.33985 0.34048 0.34089 0.34140 0.34156 0.34404 0.36147 0.36932 0.39977 0.42224 0.44961 0.45249 0.45399 0.46532 0.48765 0.51380 0.74003 1.79231 RFO step: Lambda=-1.92999527D-07. 1 2 3 0.00216263 0.00000198 0.00000000 0.00000108 0.00000032 0.00000032 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.80516 2.80155 1.94045 2.78538 2.47785 2.65619 1.92579 1.92620 2.65706 1.92262 1.91993 2.92429 2.92597 2.11817 2.92543 2.09166 2.09353 2.93497 2.09520 2.09878 2.94430 2.08719 2.09656 2.92938 2.09779 2.09512 2.92912 2.10049 2.09575 2.10149 2.09736 2.10431 2.11683 2.07127 1.93514 1.95794 2.07954 1.99700 2.08007 2.04963 2.10258 2.07774 2.06269 1.97645 1.88238 1.94945 1.95601 1.84323 1.85324 2.05844 1.84225 1.89673 1.89211 1.90771 1.85576 2.04229 1.90959 1.86643 1.89794 1.89298 1.84447 2.00730 1.90454 1.87550 1.89351 1.90832 1.87007 2.00284 1.91807 1.90542 1.91410 1.87204 1.84416 2.03436 1.89957 1.89384 1.88080 1.88225 1.86629 1.98748 1.93427 1.90283 1.90918 1.87664 1.84727 1.91493 1.95967 1.95406 1.88376 1.88857 1.85982 2.09204 2.21384 1.97716 -0.90732 -3.08214 1.17102 3.07202 0.89720 -1.13283 1.90812 -0.25315 -2.27963 -2.08131 2.04060 0.01413 2.94020 -1.24824 0.84305 -2.99711 0.12521 0.04047 -3.08433 -2.51500 0.64338 -2.71274 0.41067 0.12278 -3.03700 -1.06014 3.10695 1.12234 1.07418 -1.04192 -3.02653 3.08453 0.96843 -1.01618 -3.03328 1.10950 -0.89672 1.06289 -1.07752 -3.08374 -0.94135 -3.08176 1.19521 1.04507 -1.12263 -3.11247 3.13533 0.96762 -1.02221 -1.13199 2.98350 0.99366 0.84646 -1.28547 2.97560 3.02006 0.88813 -1.13399 -1.26530 2.88595 0.86383 -1.78223 0.38425 2.39934 0.35563 2.52212 -1.74598 2.38965 -1.72706 0.28803 1.11303 -3.03970 -1.01476 -1.05555 1.07490 3.09984 -3.05021 -0.91975 1.10519 -1.11160 1.06318 3.06145 3.03132 -1.07709 0.92119 1.02226 -3.08615 -1.08788 -0.00007 0.00003 -0.00008 -0.00005 -0.00005 0.00015 -0.00004 0.00008 -0.00004 0.00008 -0.00004 -0.00010 -0.00001 0.00001 -0.00005 -0.00001 0.00007 0.00008 0.00001 0.00003 -0.00005 0.00006 0.00004 -0.00001 -0.00004 0.00006 -0.00004 0.00005 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00006 0.00004 -0.00005 -0.00002 -0.00005 0.00010 -0.00004 0.00003 0.00002 -0.00003 -0.00006 0.00000 0.00005 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00006 0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00009 -0.00004 0.00013 -0.00001 0.00003 -0.00002 0.00001 0.00006 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00010 0.00008 0.00011 0.00014 0.00018 -0.00008 0.00002 0.00003 0.00000 0.00012 0.00002 0.00004 -0.00001 0.00002 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0.00011 0.00020 0.00074 0.00072 0.00078 0.00091 0.00089 0.00096 0.00086 0.00083 0.00090 -0.00096 -0.00101 -0.00091 -0.00090 -0.00095 -0.00085 -0.00095 -0.00100 -0.00090 0.00018 0.00025 0.00023 0.00024 0.00031 0.00029 0.00008 0.00015 0.00013 0.00022 0.00015 0.00015 0.00008 0.00002 0.00001 0.00013 0.00006 0.00006 0.00010 0.00000 -0.00001 0.00013 0.00003 0.00002 0.00015 0.00005 0.00004 0.00006 0.00009 0.00003 -0.00005 -0.00003 0.00011 0.00000 0.00002 -0.00010 -0.00002 -0.00002 -0.00004 -0.00007 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00027 -0.00005 -0.00008 -0.00002 -0.00029 -0.00030 -0.00022 -0.00009 0.00017 0.00015 -0.00002 0.00001 0.00002 -0.00007 0.00003 0.00004 -0.00005 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00005 0.00002 0.00008 -0.00004 -0.00005 0.00003 -0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00004 -0.00008 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0.00000 0.00001 -0.00004 0.00005 0.00002 0.00002 0.00001 0.00002 0.00006 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00007 0.00003 0.00003 -0.00002 -0.00053 -0.00009 -0.00009 0.00024 -0.00017 -0.00021 -0.00038 0.00029 0.00027 0.00020 -0.00014 0.00020 -0.00008 0.00002 0.00005 -0.00005 0.00000 0.00007 -0.00005 0.00012 -0.00010 -0.00003 0.00004 0.00006 -0.00008 -0.00008 0.00009 -0.00004 0.00026 -0.00006 -0.00003 -0.00002 -0.00008 -0.00010 -0.00007 0.00020 -0.00007 0.00004 -0.00006 -0.00006 0.00001 0.00006 -0.00001 -0.00008 0.00004 -0.00002 0.00006 -0.00012 0.00006 0.00000 -0.00004 0.00005 -0.00012 0.00009 0.00006 0.00004 -0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00184 -0.00191 -0.00193 -0.00107 -0.00115 -0.00117 0.00036 0.00040 0.00038 -0.00042 -0.00037 -0.00039 -0.00107 -0.00104 -0.00102 0.00023 0.00013 0.00019 0.00028 0.00160 0.00169 -0.00147 -0.00157 0.00141 0.00131 0.00113 0.00092 0.00095 0.00131 0.00110 0.00113 0.00128 0.00107 0.00110 0.00050 0.00044 0.00049 0.00052 0.00046 0.00051 0.00049 0.00042 0.00048 0.00125 0.00128 0.00133 0.00144 0.00146 0.00152 0.00141 0.00144 0.00149 -0.00165 -0.00176 -0.00160 -0.00160 -0.00171 -0.00155 -0.00164 -0.00175 -0.00159 0.00021 0.00038 0.00038 0.00030 0.00046 0.00047 0.00013 0.00030 0.00030 0.00025 0.00020 0.00020 -0.00001 -0.00006 -0.00005 0.00008 0.00003 0.00003 0.00047 0.00035 0.00038 0.00044 0.00033 0.00036 0.00049 0.00037 0.00040 2.80522 2.80166 1.94046 2.78524 2.47789 2.65641 1.92593 1.92639 2.65688 1.92262 1.91994 2.92425 2.92602 2.11819 2.92545 2.09167 2.09355 2.93503 2.09522 2.09878 2.94429 2.08723 2.09661 2.92938 2.09777 2.09512 2.92914 2.10049 2.09574 2.10157 2.09740 2.10435 2.11682 2.07074 1.93506 1.95785 2.07977 1.99683 2.07985 2.04925 2.10288 2.07801 2.06289 1.97631 1.88258 1.94938 1.95603 1.84327 1.85318 2.05844 1.84232 1.89668 1.89223 1.90761 1.85573 2.04233 1.90965 1.86635 1.89785 1.89306 1.84444 2.00755 1.90448 1.87547 1.89350 1.90824 1.86998 2.00277 1.91827 1.90536 1.91414 1.87198 1.84410 2.03437 1.89963 1.89383 1.88072 1.88228 1.86628 1.98754 1.93415 1.90289 1.90918 1.87659 1.84732 1.91482 1.95977 1.95412 1.88380 1.88856 1.85975 2.09198 2.21383 1.97723 -0.90916 -3.08406 1.16908 3.07095 0.89605 -1.13399 1.90848 -0.25274 -2.27924 -2.08173 2.04023 0.01374 2.93912 -1.24929 0.84203 -2.99688 0.12534 0.04066 -3.08406 -2.51340 0.64507 -2.71421 0.40910 0.12419 -3.03568 -1.05900 3.10787 1.12329 1.07549 -1.04082 -3.02540 3.08581 0.96950 -1.01508 -3.03278 1.10993 -0.89623 1.06341 -1.07707 -3.08323 -0.94086 -3.08134 1.19569 1.04632 -1.12135 -3.11114 3.13677 0.96909 -1.02069 -1.13058 2.98493 0.99515 0.84481 -1.28723 2.97400 3.01846 0.88642 -1.13554 -1.26695 2.88420 0.86224 -1.78202 0.38463 2.39972 0.35593 2.52258 -1.74552 2.38978 -1.72676 0.28833 1.11328 -3.03950 -1.01456 -1.05556 1.07485 3.09979 -3.05013 -0.91972 1.10522 -1.11113 1.06353 3.06183 3.03177 -1.07676 0.92155 1.02275 -3.08578 -1.08747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000034 0.007725 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.410575e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 11 27 12 13 13 30 31 13 32 33 6 12 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 25 26 28 29 1.4844 1.4825 1.0268 1.474 1.3112 1.4056 1.0191 1.0193 1.4061 1.0174 1.016 1.5475 1.5484 1.1209 1.5481 1.1069 1.1078 1.5531 1.1087 1.1106 1.5581 1.1045 1.1095 1.5502 1.1101 1.1087 1.55 1.1115 1.109 1.1121 1.1099 1.1136 1.1202 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 11 12 13 13 30 13 13 32 1 1 1 6 6 12 5 5 5 7 7 15 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 1 1 1 10 10 25 2 2 2 5 5 28 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 27 27 13 30 31 31 32 33 33 6 12 14 12 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 5 28 29 28 29 29 3 4 4 118.6753 110.8756 112.1815 119.1487 114.4197 119.179 117.4354 120.4692 119.0457 118.1833 113.2423 107.8523 111.6955 112.0713 105.609 106.1826 117.9397 105.5534 108.6746 108.4097 109.3038 106.3275 117.0145 109.4115 106.9388 108.7437 108.4597 105.6806 115.0096 109.1223 107.4583 108.4904 109.3388 107.1472 114.7543 109.8971 109.1728 109.6697 107.2599 105.6625 116.5605 108.8376 108.509 107.7617 107.8448 106.9307 113.8744 110.8256 109.0244 109.3878 107.5234 105.8408 109.7177 112.2811 111.9592 107.9317 108.2069 106.5596 119.8652 126.8439 113.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 27 27 27 5 5 5 27 27 27 13 13 13 12 12 30 30 31 31 32 32 33 33 1 1 1 12 12 12 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 12 14 6 12 14 10 25 26 10 25 26 5 28 29 3 4 2 4 2 4 2 3 2 3 7 15 16 7 15 16 7 15 16 2 28 29 2 28 29 2 28 29 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 -51.9859 -176.5938 67.0942 176.0138 51.4058 -64.9061 109.3273 -14.5043 -130.6129 -119.2504 116.918 0.8094 168.4609 -71.5191 48.3033 -171.722 7.1741 2.319 -176.7193 -144.0988 36.8629 -155.4283 23.5295 7.0349 -174.0072 -60.7413 178.015 64.3054 61.5461 -59.6977 -173.4073 176.7305 55.4868 -58.2229 -173.7939 63.5695 -51.3782 60.899 -61.7376 -176.6853 -53.9353 -176.5719 68.4804 59.8782 -64.3221 -178.3313 179.6411 55.4408 -58.5684 -64.858 170.9417 56.9325 48.4985 -73.652 170.4891 173.0365 50.886 -64.9729 -72.4966 165.3529 49.494 -102.1143 22.0159 137.4719 20.3764 144.5066 -100.0374 136.9167 -98.953 16.503 63.7718 -174.1619 -58.1415 -60.4788 61.5875 177.6078 -174.7641 -52.6978 63.3226 -63.6899 60.9156 175.4082 173.6819 -61.7125 52.78 58.5712 -176.8232 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.12309999999997 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689510 0.000000 5.992774 2.323735 0.000000 5.134507 2.402024 2.279291 0.000000 1.460864 2.424897 4.744984 4.316898 0.000000 2.550464 2.915379 5.003119 4.984875 1.539510 0.000000 3.192216 3.685007 5.556610 5.255211 2.625657 1.529342 0.000000 3.108937 4.824478 6.826526 6.126210 3.256807 2.616536 1.529804 0.000000 3.188145 5.693851 7.853791 7.270761 3.648131 3.069431 2.581702 1.529550 0.000000 2.499740 5.816899 8.110316 7.335324 3.483832 3.532322 3.538545 2.578674 1.531916 0.000000 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4.967036 4.567808 5.036351 4.070087 3.222458 2.830561 2.234191 0.000000 2.700233 2.158055 4.180569 2.997882 2.167742 2.802552 2.842247 3.371924 4.521297 4.651814 4.085422 1.113555 2.837331 3.068219 3.126227 3.824425 2.318615 3.857875 2.831253 4.056270 4.934049 5.417389 5.737012 4.655913 4.532270 4.811011 2.936465 0.000000 2.605847 2.159216 4.000172 2.777902 2.176249 3.519272 4.191563 4.667914 5.433891 5.091494 4.047010 1.120179 2.686360 2.517565 3.766498 4.331942 3.938015 5.206071 4.050395 5.543548 5.777277 6.425189 6.064517 5.113505 4.454400 4.441332 2.289308 1.790487 0.000000 6.140702 2.488989 1.019082 3.255649 4.757489 4.943686 5.701061 7.057146 7.996380 8.276768 7.279192 3.949796 2.049047 4.531058 4.082401 5.730040 5.207447 6.069742 7.018756 7.684000 7.826934 9.009958 9.173915 8.684008 7.074410 7.949848 6.301873 4.543118 4.390959 0.000000 6.899556 3.202324 1.019300 2.581510 5.673997 5.977282 6.422038 7.651150 8.805062 9.104419 8.209335 4.477782 2.100400 5.680151 5.256554 6.920421 5.674891 6.873877 7.455339 8.146773 8.812332 9.756257 10.096080 9.329803 8.204855 8.860182 6.944177 4.780980 4.759100 1.742041 0.000000 6.112924 3.298204 2.549137 1.017406 5.322132 6.143816 6.512004 7.330099 8.489922 8.478162 7.570344 3.831449 2.112553 5.497184 5.836218 7.151053 5.741279 7.292577 6.782805 7.886712 8.782802 9.410863 9.514845 8.433462 7.873709 8.018061 5.841859 3.995115 3.576844 3.544216 2.522358 0.000000 4.698996 2.693014 3.280786 1.015982 4.133766 5.009000 5.197211 5.793018 6.970397 6.941184 6.180097 2.594620 2.096744 4.591051 4.971088 6.040438 4.448959 6.099254 5.142208 6.347454 7.390903 7.840592 8.006959 6.803969 6.632273 6.661011 4.464122 2.469121 2.357035 4.110736 3.558919 1.744627 0.000000 1.7126131 0.3436416 0.3225004 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= 168 168 168 168 168 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 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 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= 7021 NPrTT= 34786 LenC2= 6521 LenP2D= 21858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.26D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.786049381866 -572.819620732344 -0.033571350478 -573.098770858111 -0.279150125768 -573.052058792245 0.046712065867 -573.152974954500 -0.100916162256 -573.156355483911 -0.003380529410 -573.156485954671 -0.000130470760 -573.156491778010 -0.000005823340 -573.156375976289 0.000115801721 -573.156376491162 -0.000000514873 -573.156376407161 0.000000084000 -573.156376563755 -0.000000156594 -573.156376577156 -0.000000013401 -573.156376577353 -0.000000000197 -573.156376577392 -0.000000000039 -573.156376577411 -0.000000000019 -573.156376577 16 5.709958724195e+02 -3.049487989669e+03 1.048161161438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40457467e+00 2.51943847e-01 -6.10087392e-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 7 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 1 1 0.003797737 -0.004391566 -0.009306449 -0.000134481 -0.003021390 0.009331845 -0.022789359 -0.009582820 0.015380598 -0.003844225 0.006381283 -0.027296358 -0.010580215 -0.005233020 0.000710076 0.004488837 0.000900708 -0.000347695 -0.001977665 -0.002797867 0.000237011 -0.002717343 -0.004719691 -0.004390103 0.006467104 0.001511956 -0.008061454 0.004355961 -0.000830881 0.007066980 0.012874837 0.008453367 -0.009096954 -0.003075873 -0.001399823 0.010478507 0.002824328 -0.002032453 0.009500156 -0.009284734 0.001690794 0.012888958 -0.008263711 0.003960727 -0.000226638 0.007840603 0.002946565 0.003657145 -0.006844806 -0.001423415 -0.004112492 0.000526190 -0.006234611 0.005111996 -0.000210582 0.006799197 -0.002581962 0.001247765 -0.007286674 -0.003342612 -0.001637503 -0.001730388 0.008175447 0.007212333 -0.002868378 -0.000948920 0.008240259 0.003104368 0.004208714 -0.003054417 0.001557205 -0.006082028 -0.000665247 -0.004566214 0.010691229 0.004733005 0.007569591 -0.000272128 -0.004949938 0.004381899 -0.005332023 0.006953908 -0.004427433 -0.009093583 0.002216906 0.012038015 -0.006951368 0.005820469 0.001448759 -0.000041864 -0.001270976 -0.000365882 0.000152703 -0.001171434 0.000139394 -0.002143143 0.002872269 0.000028680 0.002036410 0.027296358 0.006705543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.169251909093 -573.169265255274 -0.000013346181 -573.169265040707 0.000000214567 -573.169265342222 -0.000000301515 -573.169265352613 -0.000000010391 -573.169265355708 -0.000000003095 -573.169265355807 -0.000000000100 -573.169265355802 0.000000000006 -573.169265356 8 5.701976964956e+02 -3.024707719777e+03 1.036206664257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 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 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 -14.006915 -13.996517 -13.958304 -13.948270 -9.987260 -9.904192 -9.903827 -9.903001 -9.871431 -9.870044 -9.866561 -9.862836 -9.861629 -0.882590 -0.804100 -0.788332 -0.775239 -0.696748 -0.687134 -0.628387 -0.609439 -0.575605 -0.535488 -0.515613 -0.498859 -0.484250 -0.472858 -0.456046 -0.431087 -0.419625 -0.409006 -0.395829 -0.376713 -0.370967 -0.360988 -0.346949 -0.342835 -0.337301 -0.312643 -0.298818 -0.291582 -0.284575 -0.274800 -0.269161 -0.251004 -0.245334 -0.242684 -0.216722 -0.184362 -0.172797 -0.143803 0.020470 0.049928 0.074460 0.088014 0.100715 0.110709 0.113180 0.119315 0.128120 0.134738 0.135886 0.140951 0.151147 0.153426 0.161158 0.170345 0.178485 0.182432 0.190411 0.193124 0.195177 0.202372 0.204583 0.220407 0.225076 0.227706 0.244051 0.248752 0.257100 0.265987 0.274118 0.286076 0.293459 0.303704 0.309340 0.315609 0.332170 0.337188 0.347340 0.355610 0.360657 0.374433 0.390350 0.406356 0.410687 0.416853 0.421364 0.425410 0.443979 0.448126 0.458932 0.461714 0.471181 0.478161 0.491020 0.499382 0.511787 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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 H 1S 2S 15 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|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 1.15930 0.83107 0.82178 0.78475 0.90941 1.04855 1.09838 0.09089 0.27216 0.34881 1.15965 0.83051 0.87062 0.71548 0.89628 0.97958 1.07509 -0.05092 0.29935 0.32255 1.15914 0.83130 0.82423 0.74042 0.99738 1.16570 0.97176 0.23558 0.49912 0.21134 1.15908 0.83142 0.81916 0.72108 0.98567 1.18887 0.97458 0.21776 0.53982 0.22193 1.17442 0.81405 0.73372 0.56821 0.82444 0.87501 0.86816 0.02802 0.12634 0.03677 1.17429 0.81419 0.72412 0.62477 0.92131 0.85509 0.88478 0.14336 0.05388 0.18476 1.17432 0.81424 0.72464 0.62532 0.88511 0.87960 0.88082 0.15173 0.18490 0.12341 1.17431 0.81425 0.72382 0.63016 0.85223 0.91439 0.88253 0.07088 0.10982 0.18344 1.17432 0.81425 0.72479 0.63356 0.88713 0.85794 0.90059 0.12401 0.09831 0.15359 1.17435 0.81421 0.72874 0.59953 0.87734 0.86007 0.90328 0.15196 0.07218 0.18764 1.17436 0.81427 0.73233 0.62917 0.80652 0.91272 0.90016 0.05172 0.17746 0.19495 1.17434 0.81416 0.72998 0.67357 0.84728 0.90758 0.87707 0.09738 0.21604 0.19554 1.17446 0.81457 0.78407 0.19359 0.89372 0.80925 0.81707 0.01172 0.16719 0.13128 0.51505 0.28975 0.50930 0.25976 0.51728 0.29263 0.51588 0.27944 0.51513 0.29577 0.51209 0.26662 0.51697 0.30367 0.51437 0.30162 0.51633 0.29470 0.51400 0.30618 0.51346 0.29166 0.51544 0.28867 0.51746 0.28684 0.50942 0.24951 0.51254 0.26325 0.51245 0.30697 0.49054 0.19209 0.49626 0.21284 0.49352 0.19849 0.49430 0.16818 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 N 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 H H -0.365097 -0.098202 -0.635955 -0.659363 -0.049138 -0.380555 -0.444086 -0.355836 -0.368483 -0.369301 -0.393667 -0.532938 0.203075 0.195203 0.230935 0.190084 0.204674 0.189099 0.221293 0.179362 0.184004 0.188973 0.179826 0.194883 0.195887 0.195695 0.241062 0.224211 0.180580 0.317367 0.290902 0.307988 0.337518 0.00000 -1.12588400e+00 3.65571012e-01 -6.04528531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8617 0.9292 -1.5366 3.3784 -63.6620 -79.5604 -77.9455 3.3860 6.9492 -3.7632 10.0606 -5.8378 -4.2228 3.3860 6.9492 -3.7632 -129.9873 14.8665 -0.4560 -2.5003 -14.2554 -15.1973 -23.2028 4.3970 -1.9960 14.8839 -3063.0143 -633.0199 -352.7383 135.5207 73.4008 25.4314 -1.3816 -4.0169 -7.5815 -711.7975 -607.2656 -170.3091 -60.1343 -7.8222 -4.6461 0 -573.1692654 6.831E-9 6.599E-5 7.4798174,-4.3402349,-3.1395825,2.5174385,5.1665351,-2.7978337 C01 [X(C9H20N4)] -1.125884 0.365571 -0.6045285 @ -0.000097993 -0.000001701 -0.000087149 -0.000038147 0.000025379 -0.000004836 0.000002095 0.000098311 0.000256935 0.000291896 0.000005310 0.000058338 0.000008386 0.000020091 -0.000029676 -0.000062225 0.000041507 -0.000124320 -0.000050384 0.000046683 0.000029131 0.000072209 0.000033675 0.000007379 -0.000098388 0.000016052 0.000089008 -0.000110933 0.000047999 -0.000082642 0.000106284 -0.000098763 0.000095044 -0.000033979 -0.000114234 0.000071227 -0.000010946 0.000019974 -0.000210692 0.000061921 0.000006579 0.000028409 0.000021359 0.000006386 0.000008802 0.000026233 -0.000008286 0.000075975 -0.000020139 0.000012326 0.000001476 0.000007994 -0.000014475 0.000026959 -0.000004297 0.000038977 -0.000048208 0.000046853 -0.000025027 -0.000003952 0.000011292 0.000005245 -0.000039489 0.000042226 -0.000028415 -0.000039434 0.000059942 -0.000003105 -0.000001529 0.000020123 0.000011480 0.000042458 -0.000050111 0.000002044 -0.000009540 -0.000022223 0.000058735 -0.000040506 0.000026580 -0.000049979 0.000068266 0.000022058 -0.000014745 -0.000032854 -0.000005429 0.000003435 0.000005418 -0.000034135 -0.000032773 -0.000039625 -0.000025832 -0.000100626 -0.000032056 -0.000085810 -0.000008155 -0.000012340 -0.000076478 0.000000097 -0.000025978 164.12309999999997 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036054 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26104.inp" -scrdir="/scratch/" chk=000036054-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 000036054 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 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 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| 0.000341 0.000114 0.074214 0.030129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324032e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.1340622999 170 392 170 51 51 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 0 164.12309999999997 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751450 0.000000 6.060825 2.351705 0.000000 5.213515 2.430500 2.348418 0.000000 1.484428 2.471830 4.795232 4.395801 0.000000 2.532025 2.991338 5.168678 5.169853 1.547469 0.000000 3.174729 3.729871 5.789505 5.499244 2.652558 1.548072 0.000000 3.058634 4.851488 7.029735 6.319341 3.279763 2.644408 1.553121 0.000000 3.190265 5.797155 8.078155 7.486665 3.730116 3.132427 2.624083 1.558057 0.000000 2.541754 5.951659 8.302703 7.526346 3.590490 3.604720 3.604926 2.617859 1.550159 0.000000 1.482515 5.012474 7.330520 6.670508 2.552127 3.051530 3.669883 3.251916 2.637107 1.550022 0.000000 2.451563 1.473961 3.700862 2.880786 1.548356 2.567632 3.195024 3.914392 4.802044 4.753964 3.849996 0.000000 4.829755 1.311220 1.405594 1.406055 3.694604 4.269739 4.822463 5.898758 6.970802 7.112716 6.182615 2.403040 0.000000 2.165664 2.624079 4.711099 4.675843 1.120887 2.141139 3.551259 4.284119 4.507880 4.219758 2.921465 2.149692 3.813082 0.000000 3.436515 2.575213 4.454527 4.914735 2.130336 1.106857 2.168856 3.563666 4.157457 4.699854 4.053548 2.745494 3.801854 2.367001 0.000000 2.812576 3.945176 6.067615 6.197383 2.172517 1.107845 2.181226 2.939648 2.858077 3.280015 2.769003 3.510362 5.249578 2.435219 1.772542 0.000000 3.606054 3.302540 5.162850 4.741515 2.949862 2.183280 1.108734 2.179026 3.554464 4.443598 4.426131 2.914726 4.186540 3.896544 2.466940 3.091483 0.000000 4.161717 4.434201 6.287195 6.298865 3.555887 2.152179 1.110627 2.176705 2.963140 4.212275 4.429684 4.158848 5.502644 4.291490 2.449852 2.453138 1.768731 0.000000 2.600928 4.653567 6.849105 5.799692 3.108792 3.005882 2.180823 1.104495 2.176920 2.618166 3.091495 3.492066 5.593608 4.190173 3.951984 3.478983 2.442815 3.076295 0.000000 4.131334 5.596930 7.628530 6.888115 4.312056 3.550342 2.162633 1.109454 2.191641 3.443621 4.303267 4.762138 6.540393 5.332183 4.323988 3.856442 2.511961 2.405943 1.781392 0.000000 3.583052 5.829368 8.048054 7.778883 3.804953 2.901691 2.658467 2.199353 1.110105 2.189472 2.904277 5.045166 7.074160 4.392703 3.794856 2.309267 3.737753 2.682324 3.032115 2.798326 0.000000 4.190754 6.820739 9.073030 8.406738 4.819650 4.181147 3.449663 2.188914 1.108688 2.156860 3.547243 5.812486 7.956641 5.614845 5.162698 3.887298 4.294710 3.601390 2.782128 2.309210 1.768066 0.000000 3.465074 6.916748 9.261769 8.573355 4.493381 4.440268 4.521842 3.554034 2.179724 1.111531 2.165465 5.763869 8.111769 4.955481 5.493549 3.890037 5.442641 4.969674 3.680533 4.256819 2.522639 2.426189 0.000000 2.767550 6.254740 8.583086 7.509606 4.030305 4.265692 4.064698 2.839580 2.173576 1.109023 2.164728 4.920421 7.301348 4.776262 5.370025 4.165553 4.708294 4.792905 2.465577 3.517579 3.094360 2.491044 1.784210 0.000000 2.146347 5.029455 7.278838 6.977127 2.620008 2.818947 3.732388 3.647324 2.903986 2.187160 1.112063 4.123412 6.279351 2.671974 3.684613 2.199678 4.608931 4.297109 3.770858 4.697178 2.730082 3.856190 2.503646 3.086982 0.000000 2.121883 5.709364 7.962225 7.188130 3.333518 4.081345 4.757857 4.253120 3.551192 2.161102 1.109877 4.501586 6.802421 3.500644 5.024768 3.783045 5.455953 5.539130 3.947045 5.265200 3.864221 4.310211 2.414192 2.478571 1.772662 0.000000 1.026841 3.947707 6.114489 5.037482 2.084286 3.423532 4.095104 3.944572 4.104791 3.235408 2.098028 2.595020 4.848233 2.507290 4.200391 3.756364 4.365547 5.123890 3.293629 4.967037 4.567808 5.036351 4.070087 3.222459 2.830562 2.234191 0.000000 2.700232 2.158055 4.180570 2.997882 2.167742 2.802552 2.842248 3.371924 4.521297 4.651814 4.085422 1.113556 2.837331 3.068219 3.126228 3.824425 2.318615 3.857875 2.831253 4.056270 4.934049 5.417389 5.737012 4.655914 4.532270 4.811011 2.936466 0.000000 2.605847 2.159215 4.000172 2.777902 2.176248 3.519272 4.191563 4.667914 5.433891 5.091494 4.047009 1.120179 2.686360 2.517565 3.766498 4.331942 3.938015 5.206071 4.050395 5.543547 5.777277 6.425189 6.064516 5.113505 4.454400 4.441332 2.289308 1.790487 0.000000 6.140701 2.488988 1.019082 3.255648 4.757488 4.943686 5.701061 7.057146 7.996380 8.276767 7.279191 3.949795 2.049046 4.531057 4.082401 5.730039 5.207447 6.069742 7.018755 7.683999 7.826933 9.009957 9.173915 8.684008 7.074409 7.949847 6.301873 4.543118 4.390958 0.000000 6.899556 3.202324 1.019299 2.581510 5.673996 5.977282 6.422038 7.651150 8.805062 9.104419 8.209335 4.477782 2.100400 5.680150 5.256554 6.920420 5.674891 6.873876 7.455339 8.146773 8.812331 9.756257 10.096079 9.329803 8.204855 8.860182 6.944178 4.780979 4.759099 1.742041 0.000000 6.112925 3.298205 2.549137 1.017406 5.322133 6.143817 6.512005 7.330100 8.489923 8.478163 7.570345 3.831450 2.112553 5.497184 5.836219 7.151053 5.741279 7.292577 6.782806 7.886713 8.782803 9.410863 9.514846 8.433463 7.873709 8.018062 5.841860 3.995115 3.576845 3.544216 2.522358 0.000000 4.698996 2.693014 3.280786 1.015982 4.133767 5.009000 5.197211 5.793018 6.970397 6.941185 6.180097 2.594620 2.096743 4.591051 4.971088 6.040437 4.448959 6.099254 5.142208 6.347454 7.390903 7.840592 8.006959 6.803970 6.632273 6.661011 4.464123 2.469121 2.357036 4.110735 3.558918 1.744627 0.000000 C9H20N4 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 0 164.12309999999997 AuxInfo=1/0/N:8,9,7,10,6,11,12,5,13,3,4,1,2/E:(10,11)/CRV:9.3,13.2/rA:33NN2NNCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s1s10;s2s5;s2s3s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s12;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7126129 0.3436416 0.3225004 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= 7021 NPrTT= 34786 LenC2= 6521 LenP2D= 21858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.26D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.826901324006 -572.859565466059 -0.032664142053 -573.112794490927 -0.253229024868 -573.060194780181 0.052599710747 -573.165864753526 -0.105669973345 -573.169161004754 -0.003296251228 -573.169308887474 -0.000147882720 -573.169316346704 -0.000007459230 -573.169267893434 0.000048453270 -573.169268481148 -0.000000587714 -573.169268422477 0.000000058672 -573.169268519528 -0.000000097051 -573.169268529058 -0.000000009530 -573.169268529374 -0.000000000316 -573.169268529422 -0.000000000048 -573.169268529432 -0.000000000010 -573.169268529 16 5.701976941221e+02 -3.024707642769e+03 1.036206617818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149988. 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= 14535 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= 6.07D-15 1.00D-09 XBig12= 1.72D+02 7.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 4.06D+01 2.07D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.21D-01 4.37D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 4.59D-05 7.81D-04. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 2.29D-09 4.52D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 9.30D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.893 -5.492 107.588 -1.083 -3.996 107.109 239.998 -7.260 166.959 -9.513 -12.350 189.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.200S Fri May 5 07:21:48 2017 -14.00692 -13.99652 -13.95829 -13.94828 -9.98727 -9.90418 -9.90383 -9.90300 -9.87143 -9.87004 -9.86657 -9.86283 -9.86164 -0.88259 -0.80410 -0.78833 -0.77524 -0.69675 -0.68713 -0.62839 -0.60943 -0.57561 -0.53549 -0.51561 -0.49886 -0.48425 -0.47286 -0.45604 -0.43109 -0.41963 -0.40900 -0.39583 -0.37672 -0.37097 -0.36099 -0.34695 -0.34283 -0.33730 -0.31264 -0.29882 -0.29158 -0.28457 -0.27480 -0.26916 -0.25100 -0.24533 -0.24268 -0.21673 -0.18437 -0.17280 -0.14379 0.02046 0.04992 0.07446 0.08802 0.10072 0.11071 0.11318 0.11932 0.12812 0.13473 0.13589 0.14095 0.15115 0.15342 0.16116 0.17035 0.17848 0.18243 0.19042 0.19312 0.19519 0.20237 0.20458 0.22041 0.22508 0.22771 0.24406 0.24877 0.25705 0.26599 0.27411 0.28605 0.29346 0.30368 0.30931 0.31562 0.33216 0.33718 0.34734 0.35560 0.36067 0.37445 0.39038 0.40638 0.41069 0.41682 0.42136 0.42540 0.44399 0.44813 0.45893 0.46173 0.47118 0.47815 0.49103 0.49938 0.51180 0.52871 0.53933 0.55463 0.56126 0.57477 0.58400 0.60578 0.64987 0.67024 0.68543 0.71087 0.74039 0.75323 0.77383 0.80357 0.84594 0.88186 0.90622 0.91691 0.93343 0.94995 0.95193 0.97033 0.98106 0.99775 1.01018 1.03147 1.03916 1.06528 1.08316 1.08916 1.11497 1.12443 1.13225 1.14610 1.16724 1.17680 1.19179 1.23260 1.23915 1.28756 1.32211 1.35613 1.39369 1.42224 1.44830 1.50875 1.55733 1.61906 22.40634 22.50107 22.55012 22.58449 22.64099 22.68841 22.68915 22.69720 22.71893 31.42982 31.49682 31.55780 31.57652 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 N 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 H H -0.365202 -0.098110 -0.635953 -0.659287 -0.049002 -0.380396 -0.444055 -0.355902 -0.368654 -0.369166 -0.393523 -0.533075 0.202939 0.195201 0.230863 0.190016 0.204699 0.189117 0.221296 0.179370 0.184049 0.188985 0.179817 0.194866 0.195801 0.195669 0.241046 0.224229 0.180578 0.317375 0.290901 0.307988 0.337518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.124155 -0.098110 -0.027677 -0.013780 0.146200 0.040483 -0.050239 0.044764 0.004380 0.005517 -0.002053 -0.128267 0.202939 0.00000 -1.13446305e+00 -4.15171005e-01 5.54648482e-01 1.66892544e+02 -5.49169907e+00 1.07587519e+02 -1.08261622e+00 -3.99638682e+00 1.07109115e+02 -19.7017 -3.3496 -0.0005 -0.0003 0.0003 7.8018 27.4701 43.7246 68.6990 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 26.9608 43.5783 68.5050 112.3918 165.8719 188.8221 220.1197 236.7046 240.4878 275.8824 290.6350 343.4866 355.8306 373.0973 399.3646 418.5460 432.2727 443.8080 468.1234 500.7078 537.6238 562.3003 578.4299 631.1528 678.7735 718.9272 768.9110 784.4408 820.0965 867.1588 875.6351 899.2608 927.0593 961.9275 987.8773 1001.0396 1020.5681 1031.3106 1033.5316 1047.2272 1115.5045 1130.8884 1138.4890 1148.4455 1170.4594 1183.0618 1201.0316 1215.4650 1242.3396 1251.0940 1280.2106 1281.2004 1308.5832 1326.5747 1335.5276 1346.9351 1349.8105 1357.4926 1362.3561 1374.7004 1378.5634 1406.9138 1446.1100 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