Gaussian 09 GINC-KIMIK2151 CBGUSER 000001316 EM64L-G09RevD.01 11-Apr-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 172.1418 1 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27205.inp" -scrdir="/scratch/" chk=000001316.chk nprocshared=12 mem=21GB #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 000001316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 4 7 8 5 6 9 5 15 16 6 17 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 13 30 14 31 14 32 33 1.5283 1.5289 1.5333 1.5271 1.464 1.4665 1.4002 1.5249 1.0958 1.0972 1.5243 1.0971 1.0958 1.0974 1.0961 1.0963 1.0963 1.0942 1.0941 1.0941 1.0912 1.0941 1.0941 1.4087 1.4085 1.3949 1.087 1.395 1.0877 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 5 5 6 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 1 23 23 24 1 1 1 26 26 27 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 7 8 8 6 9 9 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 14 31 31 14 32 32 13 33 33 109.4429 108.3017 111.6387 108.2762 111.6818 107.3652 116.3109 119.4722 117.5629 111.8292 107.8838 106.9313 111.2285 110.0715 108.7442 111.7899 106.9681 107.834 110.0949 111.2173 108.787 110.8867 110.4262 110.3022 107.2627 110.6572 107.1968 110.8862 109.5555 111.5033 111.1004 107.4294 106.2648 108.3703 108.6346 108.3751 110.3857 110.6258 110.3785 109.8125 108.2921 108.286 110.0105 110.008 110.3926 120.9418 120.9622 118.096 120.9526 121.1639 117.878 120.9536 120.3804 118.6609 119.999 120.0325 119.9682 119.9952 120.016 119.9885 120.0037 120.0022 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 11 11 2 2 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 19 20 3 19 20 4 21 22 4 21 22 10 11 10 11 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 -55.2806 -177.904 65.2761 -173.1227 64.254 -52.566 68.8814 -53.7419 -170.5619 55.2835 -65.3026 177.8338 173.1415 52.5555 -64.3082 -68.8533 170.5607 53.697 -60.648 59.3077 179.2574 -179.2329 -59.2772 60.6725 60.041 179.9966 -60.0536 -61.4308 58.713 178.4322 61.4636 -178.3926 -58.6735 -179.9868 -59.843 59.8761 -52.3898 -171.1438 70.5511 156.8751 38.1211 -80.184 52.4142 -70.573 172.0785 -156.2762 80.7366 -36.6119 30.0095 -150.0344 -120.3664 59.5897 53.0626 173.7097 -69.6729 173.7588 -65.5941 51.0233 -65.6466 55.0005 171.618 -53.0423 69.0478 -175.1162 65.7033 -172.2066 -56.3706 -173.64 -51.5499 64.2861 179.9565 0.823 -0.0008 -179.1344 -179.9462 0.8885 0.0111 -179.1542 -0.0065 -179.8091 179.1548 -0.6478 -0.0141 -179.8148 179.1652 -0.6355 0.0036 -179.9955 179.8063 -0.1928 0.0066 -179.9943 179.8073 -0.1935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37479 LenC2= 7005 LenP2D= 23655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00231 0.00321 0.00571 0.00654 0.00900 0.01586 0.01937 0.02029 0.02055 0.02115 0.02152 0.02157 0.02157 0.02163 0.02202 0.02299 0.03395 0.04079 0.04480 0.04750 0.04800 0.05101 0.05354 0.05684 0.05773 0.05778 0.05833 0.05852 0.05912 0.06614 0.07135 0.08128 0.08269 0.08915 0.08951 0.09028 0.09567 0.12164 0.13125 0.15423 0.15489 0.15905 0.15943 0.15984 0.15999 0.16000 0.16000 0.16001 0.16013 0.16068 0.16109 0.16258 0.20297 0.21131 0.21886 0.22051 0.23586 0.27003 0.28502 0.28596 0.29055 0.29700 0.29868 0.30570 0.33595 0.33995 0.34025 0.34060 0.34120 0.34156 0.34182 0.34217 0.34337 0.34340 0.34344 0.34349 0.34371 0.34686 0.34812 0.35151 0.35238 0.35268 0.35274 0.35795 0.36007 0.41452 0.41951 0.44762 0.45261 0.46437 0.46503 0.49927 RFO step: Lambda=-8.04379038D-08. 1 2 0.00093500 0.00000047 0.00000034 0.00000018 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 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.92643 2.92909 2.88449 2.88421 2.77144 2.78459 2.72847 2.90398 2.08576 2.08408 2.89843 2.08423 2.08534 2.08584 2.11077 2.11011 2.08161 2.08075 2.07951 2.08082 2.07425 2.08041 2.08048 2.68278 2.68546 2.67116 2.06955 2.66324 2.07163 2.66700 2.06955 2.67398 2.06946 2.06772 1.89334 1.90158 1.93573 1.90140 1.93510 1.89616 1.96020 2.07553 2.06185 1.96720 1.86835 1.85051 1.94796 1.91213 1.91457 1.95493 1.85204 1.86750 1.91553 1.95365 1.91693 1.91992 1.90822 1.97768 1.85573 1.93562 1.86162 1.92695 1.95548 1.91775 1.93890 1.87078 1.85053 1.90515 1.90525 1.90447 1.91588 1.91655 1.91640 1.92120 1.89916 1.89967 1.91341 1.91352 1.91676 2.12334 2.08149 2.07802 2.09726 2.11432 2.07145 2.10045 2.10064 2.08144 2.10574 2.08264 2.09472 2.10385 2.08419 2.09493 2.08086 2.10175 2.10056 -0.90843 -3.05675 1.18340 -2.97607 1.15880 -0.88423 1.22078 -0.92754 -2.97057 0.90856 -1.18144 3.05566 2.97632 0.88631 -1.15977 -1.22104 2.97215 0.92606 -1.05976 1.03444 3.12888 -3.12233 -1.02813 1.06631 1.05098 -3.13800 -1.04356 -1.04840 1.04876 3.13717 1.05624 -3.12978 -1.04138 -3.13798 -1.04082 1.04759 -1.03738 -3.06905 1.14031 2.73249 0.70082 -1.37301 1.04862 -1.12241 3.10846 -2.71589 1.39627 -0.65605 0.22038 -2.89307 -2.25678 0.91295 0.97716 3.04149 -1.22452 3.08042 -1.13844 0.87874 -1.07874 0.98559 3.00277 -0.98527 1.19524 -3.07370 1.06716 -3.03553 -1.02128 -3.08284 -0.90234 1.11190 -3.10966 0.05142 0.00385 -3.11827 3.12671 0.02444 0.01252 -3.08975 -0.01594 3.13985 3.10665 -0.02075 -0.01706 -3.13658 3.08564 -0.03388 0.01148 -3.13502 3.13879 -0.00772 0.00500 -3.13168 3.12439 -0.01230 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00007 0.00012 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00009 0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00009 0.00008 0.00012 0.00018 0.00008 0.00012 0.00018 -0.00013 -0.00023 -0.00021 -0.00027 -0.00037 -0.00035 -0.00029 -0.00039 -0.00037 -0.00067 -0.00069 -0.00070 -0.00053 -0.00054 -0.00055 -0.00055 -0.00057 -0.00058 -0.00121 -0.00113 -0.00114 -0.00118 -0.00110 -0.00111 -0.00119 -0.00110 -0.00111 0.00044 0.00040 0.00047 0.00108 0.00104 0.00111 -0.00073 -0.00104 -0.00103 -0.00135 -0.00166 -0.00165 -0.00039 -0.00069 0.00009 -0.00021 -0.00009 -0.00008 -0.00035 -0.00003 -0.00002 -0.00030 -0.00008 -0.00007 -0.00034 0.00047 0.00091 0.00065 0.00056 0.00100 0.00074 0.00035 0.00079 0.00053 -0.00023 -0.00017 0.00006 0.00013 0.00019 0.00016 -0.00010 -0.00013 0.00000 -0.00001 -0.00006 -0.00007 0.00007 -0.00002 0.00010 0.00001 -0.00003 0.00007 -0.00003 0.00008 0.00000 -0.00010 0.00009 -0.00002 2.92641 2.92899 2.88448 2.88429 2.77136 2.78439 2.72876 2.90401 2.08578 2.08410 2.89861 2.08425 2.08536 2.08588 2.11088 2.11017 2.08168 2.08076 2.07954 2.08082 2.07423 2.08042 2.08049 2.68285 2.68541 2.67110 2.06954 2.66327 2.07164 2.66704 2.06958 2.67398 2.06948 2.06772 1.89326 1.90151 1.93588 1.90139 1.93514 1.89613 1.96044 2.07524 2.06154 1.96723 1.86843 1.85043 1.94787 1.91224 1.91452 1.95516 1.85200 1.86759 1.91552 1.95343 1.91689 1.92008 1.90817 1.97791 1.85571 1.93542 1.86148 1.92708 1.95573 1.91767 1.93893 1.87051 1.85043 1.90509 1.90520 1.90444 1.91592 1.91661 1.91643 1.92115 1.89915 1.89963 1.91350 1.91350 1.91678 2.12341 2.08134 2.07810 2.09720 2.11425 2.07157 2.10039 2.10061 2.08153 2.10577 2.08263 2.09470 2.10387 2.08414 2.09497 2.08086 2.10174 2.10058 -0.90845 -3.05672 1.18349 -2.97599 1.15892 -0.88405 1.22086 -0.92742 -2.97039 0.90843 -1.18167 3.05545 2.97604 0.88595 -1.16012 -1.22133 2.97176 0.92569 -1.06043 1.03376 3.12818 -3.12286 -1.02867 1.06575 1.05043 -3.13856 -1.04414 -1.04961 1.04764 3.13603 1.05506 -3.13088 -1.04248 -3.13916 -1.04192 1.04648 -1.03694 -3.06865 1.14078 2.73357 0.70186 -1.37190 1.04789 -1.12345 3.10743 -2.71724 1.39461 -0.65770 0.21998 -2.89377 -2.25669 0.91274 0.97707 3.04141 -1.22488 3.08039 -1.13846 0.87844 -1.07882 0.98552 3.00242 -0.98479 1.19615 -3.07305 1.06772 -3.03453 -1.02054 -3.08249 -0.90155 1.11244 -3.10989 0.05125 0.00391 -3.11814 3.12690 0.02460 0.01242 -3.08988 -0.01593 3.13985 3.10659 -0.02082 -0.01700 -3.13660 3.08573 -0.03387 0.01145 -3.13495 3.13876 -0.00764 0.00500 -3.13179 3.12447 -0.01232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000014 0.004289 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490188e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 4 7 8 5 6 9 5 15 16 6 17 18 19 20 21 22 23 24 25 26 27 28 10 11 12 29 13 30 14 31 14 32 33 1.5486 1.55 1.5264 1.5263 1.4666 1.4735 1.4438 1.5367 1.1037 1.1028 1.5338 1.1029 1.1035 1.1038 1.117 1.1166 1.1015 1.1011 1.1004 1.1011 1.0976 1.1009 1.1009 1.4197 1.4211 1.4135 1.0952 1.4093 1.0963 1.4113 1.0952 1.415 1.0951 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 3 3 3 4 4 7 5 5 6 1 1 1 5 5 15 1 1 1 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 1 1 1 23 23 24 1 1 1 26 26 27 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 7 8 8 6 9 9 5 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 11 11 12 29 29 13 30 30 14 31 31 14 32 32 13 33 33 108.4804 108.9526 110.9093 108.9421 110.8733 108.6422 112.3112 118.919 118.1355 112.7121 107.0485 106.0265 111.6099 109.5569 109.6969 112.0092 106.114 107.0 109.7517 111.9361 109.8317 110.0031 109.333 113.3129 106.3254 110.9027 106.6631 110.406 112.041 109.8788 111.091 107.1879 106.0276 109.1568 109.1628 109.118 109.7719 109.81 109.8019 110.0765 108.8141 108.8432 109.6303 109.6366 109.8224 121.6586 119.2604 119.0617 120.1643 121.1414 118.6852 120.3467 120.3579 119.2576 120.6501 119.3266 120.0183 120.5418 119.4155 120.0306 119.2246 120.4215 120.3533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 11 11 2 2 10 10 9 9 29 29 9 9 30 30 10 10 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 19 20 3 19 20 4 21 22 4 21 22 10 11 10 11 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 -52.0494 -175.1388 67.8041 -170.5163 66.3943 -50.6628 69.9456 -53.1438 -170.2009 52.0568 -67.6915 175.0765 170.5304 50.7821 -66.4499 -69.9602 170.2915 53.0595 -60.7198 59.2693 179.2715 -178.8966 -58.9074 61.0948 60.2169 -179.794 -59.7917 -60.069 60.0896 179.7465 60.518 -179.3234 -59.6665 -179.793 -59.6343 60.0226 -59.4374 -175.8436 65.3347 156.5604 40.1543 -78.6674 60.0813 -64.3092 178.1015 -155.6088 80.0006 -37.5887 12.6266 -165.761 -129.3041 52.3084 55.9871 174.2643 -70.1599 176.4949 -65.2278 50.348 -61.8072 56.47 172.0458 -56.4516 68.482 -176.1102 61.1435 -173.9229 -58.5151 -176.634 -51.7004 63.7074 -178.1703 2.9459 0.2203 -178.6634 179.1472 1.4001 0.7173 -177.0297 -0.913 179.9002 177.9979 -1.1888 -0.9777 -179.713 176.794 -1.9412 0.658 -179.6233 179.8392 -0.4421 0.2867 -179.4322 179.0141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896584 0.000000 1.528342 2.461778 0.000000 1.528919 2.463304 2.495806 0.000000 2.528666 1.464023 1.524853 2.922293 0.000000 2.528098 1.466470 2.921473 1.524298 2.489404 0.000000 1.533319 4.266813 2.481667 2.481735 3.854174 3.853425 0.000000 1.527085 3.616689 2.527664 2.528787 3.104528 3.104473 2.465918 0.000000 4.295463 1.400246 3.739203 3.724237 2.474117 2.451846 5.655806 4.906106 0.000000 5.146656 2.444043 4.409665 4.851621 2.917250 3.548972 6.579891 5.481809 1.408654 0.000000 5.178881 2.444113 4.765795 4.274485 3.720930 3.068939 6.398481 5.954362 1.408451 2.415944 0.000000 6.513829 3.721092 5.766937 6.101608 4.288771 4.728607 7.933818 6.849433 2.439501 1.394870 2.789769 0.000000 6.539400 3.721205 6.043731 5.653593 4.871301 4.379840 7.784123 7.233236 2.439427 2.789737 1.394974 2.415996 0.000000 7.111053 4.217001 6.465113 6.437507 5.099272 5.064890 8.461295 7.618956 2.816756 2.415905 2.416052 1.394792 1.394909 0.000000 2.136625 3.415121 1.095789 3.435968 2.176229 3.912751 2.719037 2.691924 4.605668 5.046355 5.730416 6.395306 6.947931 7.232094 0.000000 2.125199 2.764628 1.097228 2.732954 2.162750 3.305151 2.605641 3.445171 3.928347 4.762869 4.715774 6.030516 5.993533 6.556325 1.782522 0.000000 2.126077 2.766412 2.733805 1.097079 3.306465 2.162446 2.606101 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2.593226 3.953576 6.471223 5.359267 2.196117 1.095160 3.451423 2.164139 3.917479 3.434721 4.517557 4.524548 5.453254 6.000056 2.230515 2.507750 3.995319 4.494502 6.769685 6.631391 7.240498 4.623311 5.731033 6.274478 0.000000 5.060498 2.699275 4.907630 3.864471 4.136150 2.869526 6.102329 5.949747 2.189969 3.446751 1.096260 3.915610 2.167529 3.438782 5.969448 4.754875 3.652996 4.484034 4.469416 4.789900 3.632724 2.173339 6.983560 5.851487 6.500120 5.592930 6.852831 6.352538 4.368921 0.000000 7.396428 4.668039 6.437202 7.103215 4.952861 5.771039 8.764402 7.722757 3.443129 2.171130 3.915439 1.095159 3.433506 2.176618 6.931221 6.675153 7.323838 7.959126 4.487851 4.952807 5.837460 5.921511 9.152294 8.798108 9.500257 6.923477 8.174728 8.555671 2.475670 5.010696 0.000000 7.379219 4.638568 6.995841 6.284346 5.913735 5.083497 8.510268 8.133108 3.443362 3.917925 2.168293 3.432906 1.095111 2.180033 7.965804 6.861352 6.123667 6.886447 5.941827 6.407569 5.571849 4.419145 9.325715 8.252348 8.958365 7.585831 8.988346 8.598898 5.012587 2.483175 4.342680 0.000000 8.329735 5.384007 7.610825 7.589236 6.240037 6.218306 9.624589 8.872751 3.940639 3.446477 3.444024 2.180126 2.182726 1.094189 8.366311 7.636361 7.612117 8.333226 5.965412 6.492025 6.466867 5.912683 10.242708 9.489511 10.233633 8.142715 9.550252 9.532766 4.335116 4.340034 2.513266 2.516027 0.000000 1.9782173 0.3334301 0.3102782 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= 176 176 176 176 176 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 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= 7503 NPrTT= 37479 LenC2= 6991 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.898451501592 -576.962455286668 -0.064003785077 -577.113166606262 -0.150711319594 -577.123512676499 -0.010346070237 -577.129652270232 -0.006139593733 -577.130739174073 -0.001086903841 -577.130759645984 -0.000020471910 -577.130678186553 0.000081459431 -577.130678323979 -0.000000137426 -577.130678437137 -0.000000113158 -577.130678585721 -0.000000148584 -577.130678598206 -0.000000012485 -577.130678598486 -0.000000000281 -577.130678598575 -0.000000000089 -577.130678598580 -0.000000000005 -577.130678599 15 5.746681526617e+02 -3.164743918672e+03 1.092664320301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890798. IVT= 116872 IEndB= 116872 NGot= 2818572288 MDV= 2691549071 LenX= 2691549071 LenY= 2691516946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69915500e+00 -3.86308264e-02 1.41913316e-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 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 1 0.014795438 0.001430999 -0.002130155 0.019372907 0.011613229 -0.014974373 -0.003861374 -0.001081746 -0.001567989 -0.003613800 0.003128577 0.002017888 -0.001995062 0.007430804 0.007087575 0.002842629 -0.006516337 -0.005813981 -0.005879219 -0.001710893 0.002566523 -0.003616856 0.002210669 -0.003547240 -0.020197515 -0.004083580 0.000511755 0.005521742 -0.008632076 0.000934805 0.006527614 0.009078843 -0.000739408 -0.004253287 -0.005794730 -0.000075861 -0.001321610 0.007091727 -0.000009505 -0.015625313 -0.001589808 0.000899063 0.003205211 -0.004227047 0.000079325 -0.000423166 0.003319511 -0.002495618 -0.000407475 0.000643463 -0.004286642 0.003567444 0.001821998 0.003689513 -0.003829132 -0.000385791 -0.001977050 0.003170033 -0.012164864 0.006876520 0.002637798 -0.001893419 0.013610338 -0.003972767 0.001643878 -0.001708349 0.003543935 -0.002488206 -0.001507840 0.000178269 0.002152714 -0.003590489 0.003466306 0.002559399 0.001648546 -0.002795338 -0.001501572 0.002759712 0.002341604 -0.003532154 -0.000131672 0.002263584 0.001760859 0.003137510 0.004858525 -0.004644715 0.001032757 0.004514423 0.004497260 -0.002256709 -0.002488429 -0.005324957 0.001398909 -0.002480334 0.005263150 -0.001524654 -0.006046784 -0.000075187 0.000086796 0.020197515 0.005624184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.137770224819 -577.137791625568 -0.000021400749 -577.137791455960 0.000000169607 -577.137791744885 -0.000000288924 -577.137791759135 -0.000000014250 -577.137791762374 -0.000000003239 -577.137791762605 -0.000000000231 -577.137791762619 -0.000000000014 -577.137791762633 -0.000000000014 -577.137791763 9 5.740767544136e+02 -3.146948404557e+03 1.084152008209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890798. IVT= 116872 IEndB= 116872 NGot= 2818572288 MDV= 2691549071 LenX= 2691549071 LenY= 2691516946 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= 15931 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 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 -14.288136 -14.143085 -10.110164 -10.110127 -10.105746 -10.104528 -10.080862 -10.080500 -10.048854 -10.002152 -10.001333 -9.997804 -9.997742 -9.990623 -1.091360 -0.996040 -0.874449 -0.873300 -0.842488 -0.840268 -0.779116 -0.775059 -0.757185 -0.742323 -0.682574 -0.652322 -0.644886 -0.629047 -0.617915 -0.608491 -0.590670 -0.579742 -0.570247 -0.540766 -0.539202 -0.527422 -0.525039 -0.519721 -0.518729 -0.505260 -0.496150 -0.491411 -0.481570 -0.473043 -0.464843 -0.462843 -0.424657 -0.407293 -0.396845 -0.353359 -0.319894 -0.286647 -0.141768 -0.130571 -0.126581 -0.093871 -0.087817 -0.084591 -0.080762 -0.066039 -0.046513 -0.041200 -0.029377 -0.027178 -0.019091 -0.012682 -0.006733 -0.001520 0.003356 0.008821 0.016073 0.028125 0.033551 0.034842 0.043222 0.049388 0.058775 0.060099 0.073003 0.078699 0.084107 0.088012 0.107176 0.114257 0.120878 0.135545 0.143785 0.145228 0.149789 0.159960 0.166341 0.168417 0.179255 0.186446 0.194355 0.198257 0.210450 0.211312 0.220667 0.240990 0.247889 0.263466 0.273972 0.277612 0.281683 0.285035 0.291602 0.303070 0.314269 0.318540 0.330143 0.337286 0.346332 0.359679 0.367006 0.376695 0.399913 0.401254 0.453980 0.465498 0.489172 0.518199 0.533299 0.542738 0.557256 0.566237 0.574953 0.622937 0.655811 0.660363 0.720609 0.747624 0.761375 0.765938 0.781247 0.815730 0.820891 0.835635 0.847041 0.862022 0.880531 0.888077 0.896873 0.900232 0.916733 0.934223 0.956824 0.962375 1.013368 1.017573 1.033276 1.034161 1.049050 1.075743 1.080201 1.090459 1.133632 1.186341 1.197263 1.221892 1.336748 1.386765 1.403956 1.454636 22.203199 22.313244 22.396985 22.403136 22.412114 22.457597 22.465091 22.477689 22.507269 22.544945 22.583402 22.679488 31.281354 31.442952 22.050060 22.047444 15.956555 15.956865 15.955923 15.955879 15.956986 15.957085 15.956937 15.954738 15.954815 15.955946 15.955646 15.955925 1.760471 1.780770 1.496273 1.456898 1.516956 1.449331 1.620580 1.523237 1.528381 1.603586 1.452495 1.269215 1.431762 1.327076 1.227688 1.347721 1.168591 1.208531 1.097664 1.124286 1.137761 1.187998 1.352429 1.137625 1.252642 1.312688 1.301066 1.298217 1.284243 1.309998 1.423724 1.278958 1.037399 1.408837 1.365399 1.343580 1.136889 1.506612 1.631717 1.437985 1.507006 1.613409 1.719148 1.879503 1.497623 1.194064 1.115162 1.263745 1.130770 1.320634 1.500268 1.254573 1.414118 1.346736 1.446225 1.261033 1.264288 1.317467 1.504198 1.334283 1.493478 1.255664 1.195970 1.384508 1.385474 1.613470 1.501690 1.453395 1.858096 1.374421 1.082422 1.393325 1.739261 1.624210 1.424717 1.421388 1.382227 1.778018 1.819192 1.350273 1.902763 1.637724 1.529415 1.491632 1.369936 1.489226 1.360001 1.448813 1.904140 1.892700 1.659631 1.719434 1.636273 2.011807 1.853000 1.836643 1.897312 1.914695 1.908661 1.676196 1.978689 1.932283 2.008924 1.577482 2.260262 2.115432 2.349290 2.147406 3.415468 2.022283 2.029986 2.036038 2.144572 2.829907 2.376507 2.766473 2.406749 2.974346 3.046180 2.878654 2.644959 2.894704 2.949771 2.885226 2.925475 2.959575 2.804360 2.786528 2.734831 2.679573 2.977355 2.878141 2.816535 2.720742 2.671705 2.640307 2.725772 2.728344 2.617734 2.595642 2.609813 2.603833 2.600436 2.983944 2.750154 2.689028 2.895550 4.153766 2.974331 4.287061 57.407749 57.391330 57.412107 57.402282 57.397052 57.398414 57.406297 57.390527 57.390494 57.392598 57.396206 57.381411 80.070311 80.070212 5.740767544136D+02 PT1666.200S 2017-04-11T07:53:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N 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 H -0.094714 -0.187288 -0.375141 -0.367804 -0.437930 -0.444877 -0.527521 -0.556919 0.460180 -0.354197 -0.391796 -0.231048 -0.208208 -0.239558 0.267111 0.280010 0.280846 0.268028 0.288330 0.223499 0.243634 0.280561 0.264309 0.269232 0.264386 0.282814 0.265261 0.265723 0.234509 0.232815 0.245863 0.247649 0.252241 1.00000 -10.10453 -10.08086 -10.08050 -10.04885 -10.00215 -10.00133 -9.99780 -9.99774 -9.99062 -1.09136 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 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 1.15948 0.83083 0.83180 0.76741 0.99036 0.99976 0.99143 0.17951 0.17829 0.16721 1.15918 0.83106 0.81119 0.76141 0.93514 0.97834 1.15583 0.10288 0.11614 0.33056 1.17439 0.81401 0.73661 0.65798 0.87340 0.87105 0.86534 0.07840 0.15845 0.13204 1.17439 0.81404 0.73887 0.63809 0.87103 0.76907 0.97003 0.08302 0.07044 0.22334 1.17426 0.81421 0.72744 0.66488 0.85291 0.85294 0.95145 0.08086 0.09292 0.22569 1.17428 0.81417 0.72832 0.66237 0.85472 0.91502 0.88210 0.07700 0.19124 0.13508 1.17431 0.81420 0.73973 0.70380 0.79121 0.96412 0.91411 0.08952 0.18644 0.16010 1.17428 0.81423 0.73750 0.70707 0.96393 0.92833 0.78413 0.19250 0.17419 0.08189 1.17440 0.81408 0.76443 0.31245 0.80088 0.95210 0.81439 -0.11501 -0.19332 0.20193 1.17433 0.81412 0.74785 0.54461 0.92415 0.91490 0.79260 0.02641 0.15336 0.27419 1.17434 0.81412 0.74939 0.53542 0.92377 0.91337 0.79032 0.09144 0.12646 0.25648 1.17442 0.81410 0.75645 0.54393 0.91492 0.94232 0.74308 0.02210 0.08052 0.23064 1.17443 0.81413 0.75801 0.53067 0.91504 0.94161 0.74278 0.00486 0.09632 0.23163 1.17441 0.81417 0.75583 0.53999 0.94753 0.90291 0.75641 0.14535 -0.02890 0.23364 0.50977 0.22655 0.50900 0.21450 0.50915 0.21351 0.50983 0.22540 0.50706 0.21112 0.50997 0.26703 0.50976 0.25114 0.50853 0.21909 0.50651 0.22804 0.50707 0.22356 0.50645 0.22828 0.50910 0.21290 0.50695 0.22774 0.50694 0.22743 0.51853 0.24424 0.51606 0.26035 0.51413 0.24513 0.51411 0.24368 0.51339 0.23751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096081 -0.181728 -0.361670 -0.352316 -0.437560 -0.434297 -0.537538 -0.558068 0.473659 -0.366516 -0.375106 -0.222463 -0.209485 -0.241329 0.263689 0.276501 0.277341 0.264777 0.281816 0.223003 0.239103 0.272379 0.265454 0.269369 0.265266 0.278000 0.265308 0.265630 0.237230 0.223590 0.240732 0.242210 0.249103 1.00000 4.66705769e+00 -5.30300686e-02 1.74454908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.8625 -0.1348 0.4434 11.8715 -25.0867 -69.3265 -80.8819 0.1485 -0.0937 0.6583 33.3450 -10.8948 -22.4502 0.1485 -0.0937 0.6583 88.7109 2.7995 -0.9609 -6.1326 2.8872 -3.2814 24.4366 -0.2688 -1.1966 1.7807 -2840.9304 -550.1646 -286.4605 8.2920 -23.4280 -2.0655 -9.5212 -12.0728 -12.8086 -638.9688 -687.8227 -148.6866 -16.0771 -2.1140 2.5375 0 -577.1377918 4.132E-9 3.445E-5 24.7912052,-8.1000459,-16.6911593,0.1103756,-0.0696889,0.4894073 C01 [X(C12H19N2)] 4.2736296 -0.0419871 0.1592222 @ 0.000014328 0.000029651 -0.000006942 0.000208945 0.000047535 0.000009046 0.000013242 -0.000018132 -0.000020464 0.000044964 -0.000002399 -0.000014465 -0.000056086 0.000052740 -0.000010776 -0.000107074 -0.000076776 -0.000030800 -0.000012434 0.000000419 0.000008437 0.000008581 -0.000014066 0.000021883 -0.000184076 -0.000015327 0.000008975 -0.000011836 -0.000036554 0.000002834 0.000038303 0.000009439 0.000003015 0.000024767 0.000007808 0.000004620 -0.000014528 -0.000023187 -0.000002165 0.000009434 0.000003193 -0.000004762 -0.000000655 0.000006780 0.000001264 0.000005919 0.000008477 0.000001817 0.000000992 0.000001511 0.000001572 -0.000012368 -0.000001352 0.000010426 0.000004568 -0.000004048 0.000004699 0.000010844 -0.000022523 0.000002854 -0.000002768 0.000017324 0.000015539 -0.000000543 0.000016419 -0.000003720 -0.000000955 0.000003800 0.000003751 -0.000005960 0.000006806 -0.000003187 -0.000005116 0.000007672 0.000001731 0.000009051 0.000010633 -0.000003424 0.000001558 0.000005604 -0.000002217 0.000002264 0.000003125 -0.000002429 0.000008352 0.000010280 0.000000476 0.000007657 -0.000011610 0.000002851 -0.000001216 -0.000007027 -0.000004923 -0.000000667 -0.000004699 0.000003236 0.000002512 -0.000011513 0.000001248 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000001316 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.1418 1 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28537.inp" -scrdir="/scratch/" chk=000001316-Freq.chk nprocshared=12 mem=21GB #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 000001316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000238 0.000062 0.076477 0.030104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.5818452609 178 412 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947461 0.000000 1.548599 2.460536 0.000000 1.550009 2.469791 2.514439 0.000000 2.568525 1.466582 1.536720 2.922576 0.000000 2.556733 1.473542 2.907342 1.533783 2.441933 0.000000 1.526408 4.276361 2.502706 2.503692 3.884326 3.875890 0.000000 1.526258 3.703640 2.532723 2.533339 3.142311 3.128497 2.479676 0.000000 4.389462 1.443845 3.777517 3.775345 2.506690 2.502511 5.707808 5.036081 0.000000 5.259356 2.500365 4.393454 4.942520 2.912056 3.668036 6.629742 5.695232 1.419667 0.000000 5.249100 2.471830 4.852336 4.276008 3.791986 3.046829 6.442781 6.013802 1.421083 2.448450 0.000000 6.639517 3.787534 5.779323 6.197772 4.318191 4.850709 7.995046 7.074976 2.455639 1.413516 2.820301 0.000000 6.628071 3.766763 6.134006 5.678187 4.950899 4.394822 7.839682 7.326111 2.455485 2.822874 1.409329 2.438053 0.000000 7.235601 4.289874 6.533706 6.515162 5.172603 5.153063 8.534924 7.796829 2.846451 2.454352 2.452599 1.411318 1.415008 0.000000 2.149100 3.428217 1.103737 3.457203 2.197513 3.897737 2.754051 2.680087 4.652158 5.030258 5.831432 6.410525 7.054292 7.311284 0.000000 2.134820 2.724393 1.102848 2.757453 2.170807 3.298848 2.604749 3.447337 3.929739 4.662844 4.812152 5.961090 6.081299 6.580172 1.804176 0.000000 2.137273 2.731101 2.758051 1.102925 3.309290 2.170783 2.608209 3.448917 3.925441 5.186592 4.221364 6.369479 5.613665 6.559106 3.755870 2.540862 0.000000 2.149524 3.439231 3.456235 1.103516 3.913356 2.198822 2.754746 2.679129 4.649142 5.831176 5.007883 7.042850 6.374065 7.283362 4.267716 3.754443 1.805551 0.000000 3.485898 2.107372 2.129182 3.891217 1.103780 3.390318 4.618520 4.125480 2.659283 2.680662 3.966007 3.982430 4.939007 4.955246 2.518391 2.428427 4.075324 4.934096 0.000000 2.921388 2.166813 2.198624 3.416502 1.116972 2.799053 4.330945 2.915606 2.989230 3.084469 4.342879 4.461505 5.400685 5.459608 2.501787 3.102741 4.065893 4.225955 1.781293 0.000000 2.895659 2.157104 3.378507 2.198165 2.773780 1.116620 4.312534 2.883201 2.976120 3.859631 3.639163 5.019619 4.842410 5.435962 4.183664 4.037253 3.105158 2.514689 3.786568 2.668808 0.000000 3.484902 2.118625 3.890489 2.136448 3.392171 1.101539 4.628249 4.106995 2.645667 3.956755 2.632977 4.912027 3.921489 4.907265 4.930092 4.088651 2.454758 2.522065 4.211901 3.801950 1.771845 0.000000 2.155312 4.909539 2.729896 3.463627 4.205537 4.692410 1.101084 2.706011 6.332520 7.085431 7.213878 8.478403 8.584416 9.154432 2.520967 2.925451 3.628567 3.749995 4.811416 4.532540 5.018579 5.552083 0.000000 2.154901 4.325582 2.717469 2.715084 4.095429 4.087495 1.100428 3.438225 5.679996 6.679348 6.275312 7.984033 7.651446 8.419874 3.122512 2.348491 2.348236 3.118817 4.677913 4.778500 4.762605 4.695361 1.800856 0.000000 2.154840 4.914391 3.462236 2.733179 4.703282 4.201557 1.101120 2.701860 6.333473 7.341505 6.950255 8.689367 8.359356 9.147265 3.747504 3.626671 2.933357 2.524192 5.546642 5.043515 4.523465 4.823214 1.801843 1.801217 0.000000 2.164362 3.307757 2.774510 2.778369 2.801175 2.789486 3.442911 1.097646 4.467757 4.987674 5.510048 6.323969 6.733614 7.093426 3.012127 3.794444 3.797663 3.016292 3.811155 2.274826 2.238934 3.785798 3.712840 4.286737 3.711370 0.000000 2.150635 4.425883 2.756717 3.481953 3.540647 4.102411 2.695775 1.100909 5.742795 6.232113 6.839060 7.629473 8.125147 8.480642 2.440400 3.688476 4.264713 3.690961 4.347939 3.225246 3.872551 5.129380 2.453012 3.703693 3.037865 1.796875 0.000000 2.151036 4.425569 3.481345 2.753879 4.115293 3.525648 2.699506 1.100941 5.737198 6.515263 6.553234 7.856204 7.879421 8.465349 3.693568 4.263170 3.688072 2.435564 5.145111 3.907707 3.201277 4.324578 3.048950 3.704769 2.452514 1.796971 1.801690 0.000000 5.093448 2.759852 4.095396 5.095191 2.593226 3.953576 6.471223 5.359267 2.196117 1.095160 3.451423 2.164138 3.917479 3.434721 4.517557 4.524548 5.453254 6.000057 2.230515 2.507750 3.995319 4.494503 6.769686 6.631391 7.240499 4.623311 5.731033 6.274478 0.000000 5.060498 2.699275 4.907630 3.864471 4.136150 2.869525 6.102329 5.949747 2.189969 3.446751 1.096260 3.915610 2.167529 3.438783 5.969448 4.754875 3.652996 4.484034 4.469416 4.789900 3.632724 2.173338 6.983560 5.851487 6.500120 5.592930 6.852831 6.352538 4.368922 0.000000 7.396428 4.668039 6.437201 7.103214 4.952861 5.771038 8.764402 7.722756 3.443128 2.171130 3.915439 1.095159 3.433506 2.176619 6.931221 6.675152 7.323838 7.959126 4.487851 4.952807 5.837459 5.921511 9.152294 8.798107 9.500257 6.923477 8.174728 8.555671 2.475670 5.010696 0.000000 7.379219 4.638568 6.995841 6.284346 5.913735 5.083497 8.510268 8.133107 3.443361 3.917924 2.168293 3.432906 1.095111 2.180032 7.965804 6.861351 6.123667 6.886447 5.941826 6.407569 5.571849 4.419145 9.325715 8.252348 8.958365 7.585831 8.988346 8.598898 5.012587 2.483175 4.342680 0.000000 8.329735 5.384007 7.610825 7.589236 6.240037 6.218306 9.624589 8.872751 3.940639 3.446477 3.444024 2.180126 2.182725 1.094188 8.366310 7.636360 7.612117 8.333226 5.965412 6.492025 6.466866 5.912682 10.242708 9.489511 10.233633 8.142715 9.550252 9.532766 4.335116 4.340034 2.513266 2.516027 0.000000 C12H19N2(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 0 172.1418 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,3,4,9,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,14.4/rA:33N4NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s1;s2;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9782173 0.3334301 0.3102783 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= 7503 NPrTT= 37479 LenC2= 6991 LenP2D= 23537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.917079058707 -576.972822382054 -0.055743323347 -577.119139304131 -0.146316922077 -577.130048178759 -0.010908874629 -577.136448449293 -0.006400270534 -577.137706846288 -0.001258396995 -577.137725960988 -0.000019114700 -577.137727750342 -0.000001789354 -577.137791046135 -0.000063295794 -577.137791124623 -0.000000078488 -577.137791268175 -0.000000143552 -577.137791397659 -0.000000129483 -577.137791403031 -0.000000005372 -577.137791403071 -0.000000000040 -577.137791403080 -0.000000000009 -577.137791403078 0.000000000002 -577.137791403 16 5.740767979852e+02 -3.146948523871e+03 1.084152089222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891098. IVT= 117172 IEndB= 117172 NGot= 2818572288 MDV= 2691548771 LenX= 2691548771 LenY= 2691516646 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= 15931 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= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783565. 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= 15931 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= 6.55D-15 1.00D-09 XBig12= 2.80D+02 9.22D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 6.28D+01 1.64D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 2.91D-01 1.00D-01. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 3.40D-05 5.96D-04. 46 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 7.42D-09 9.54D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 6.43D-13 1.02D-07. 1 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 3.60D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.486 -0.264 130.974 0.985 -3.386 89.132 300.270 -0.001 255.236 1.848 -12.573 146.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1461S 2017-04-11T07:55:09.000+02:00 -14.28814 -14.14308 -10.11017 -10.11013 -10.10574 -10.10452 -10.08087 -10.08050 -10.04885 -10.00215 -10.00133 -9.99780 -9.99774 -9.99062 -1.09136 -0.99604 -0.87445 -0.87330 -0.84249 -0.84026 -0.77911 -0.77506 -0.75719 -0.74232 -0.68257 -0.65232 -0.64488 -0.62905 -0.61791 -0.60849 -0.59067 -0.57974 -0.57025 -0.54076 -0.53920 -0.52742 -0.52504 -0.51972 -0.51873 -0.50526 -0.49615 -0.49141 -0.48157 -0.47304 -0.46484 -0.46284 -0.42465 -0.40729 -0.39684 -0.35336 -0.31989 -0.28664 -0.14176 -0.13057 -0.12658 -0.09387 -0.08782 -0.08459 -0.08076 -0.06604 -0.04652 -0.04120 -0.02938 -0.02717 -0.01910 -0.01268 -0.00673 -0.00152 0.00335 0.00881 0.01607 0.02812 0.03355 0.03484 0.04322 0.04939 0.05877 0.06010 0.07299 0.07870 0.08411 0.08802 0.10717 0.11425 0.12087 0.13555 0.14378 0.14522 0.14978 0.15996 0.16634 0.16842 0.17925 0.18644 0.19435 0.19826 0.21044 0.21131 0.22068 0.24099 0.24789 0.26346 0.27397 0.27761 0.28167 0.28503 0.29161 0.30309 0.31432 0.31854 0.33015 0.33731 0.34633 0.35967 0.36702 0.37670 0.39992 0.40125 0.45396 0.46550 0.48919 0.51823 0.53331 0.54274 0.55730 0.56628 0.57498 0.62296 0.65582 0.66037 0.72061 0.74762 0.76137 0.76593 0.78126 0.81573 0.82089 0.83564 0.84704 0.86201 0.88052 0.88808 0.89687 0.90022 0.91674 0.93425 0.95685 0.96238 1.01336 1.01757 1.03328 1.03416 1.04905 1.07573 1.08020 1.09046 1.13363 1.18634 1.19727 1.22188 1.33674 1.38676 1.40397 1.45465 22.20320 22.31324 22.39698 22.40314 22.41212 22.45760 22.46509 22.47769 22.50726 22.54495 22.58340 22.67949 31.28135 31.44295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096046 -0.181656 -0.361791 -0.352364 -0.437544 -0.434504 -0.537487 -0.557989 0.473717 -0.366548 -0.375102 -0.222485 -0.209510 -0.241318 0.263715 0.276536 0.277380 0.264800 0.281814 0.222997 0.239158 0.272425 0.265443 0.269341 0.265255 0.277985 0.265290 0.265622 0.237215 0.223600 0.240739 0.242218 0.249096 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 N N C C C C C C C C C C C C -0.096046 -0.181656 0.178460 0.189815 0.067266 0.077079 0.262552 0.250907 0.473717 -0.129333 -0.151502 0.018254 0.032709 0.007778 1.00000 4.27455991e+00 -3.03502484e-02 1.34746013e-01 1.93485544e+02 -2.64314878e-01 1.30974119e+02 9.84887589e-01 -3.38624109e+00 8.91319314e+01 -21.1764 -10.7232 -0.0007 -0.0004 -0.0003 10.6793 38.7094 54.2907 106.8294 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 37.5033 54.1665 106.7840 155.7847 168.2260 229.0214 238.3318 252.5103 273.8038 310.7955 356.9465 387.9593 406.3235 409.3782 437.7439 444.1298 481.4680 515.4591 524.2492 613.0320 627.8084 678.3273 697.2170 715.7361 763.7842 791.0433 825.6738 880.8274 886.1080 900.6735 919.9729 952.2301 969.4876 984.3942 997.5287 1002.0292 1019.9760 1032.1907 1042.4538 1050.2190 1063.2909 1091.3400 1102.0369 1154.4643 1161.0922 1179.7746 1196.9065 1201.6965 1204.1176 1227.5746 1237.2495 1288.6679 1311.6751 1325.0069 1334.8541 1341.8044 1357.2565 1367.6534 1380.1341 1389.4357 1420.9470 1437.4529 1442.4824 1444.7947 1452.3742 1461.1412 1471.4202 1476.0659 1476.7691 1484.4911 1488.0994 1494.3265 1591.9951 1611.5467 2885.4979 2891.8882 3021.9796 3029.6253 3030.7576 3034.8550 3060.1662 3086.2162 3108.0527 3112.7443 3127.5403 3135.4986 3137.9294 3142.5730 3144.5548 3150.1593 3157.5724 3157.8189 3177.3860 3.7465 3.3071 3.5985 2.7903 1.1510 2.1573 1.9944 1.7754 2.8235 2.1529 2.0754 2.5993 2.8492 2.5090 2.3760 2.4488 3.0478 4.1373 3.0629 6.1481 2.6181 3.5490 1.9447 3.6121 1.7597 1.8842 1.2663 3.1674 1.8305 1.4637 3.1992 2.8202 1.3986 5.2075 1.3538 1.9057 2.1937 2.0134 1.7437 1.9452 1.7017 1.6109 1.3171 1.9334 2.0148 1.0494 1.1301 1.3115 1.6515 2.1429 1.7892 1.3205 1.4348 1.4403 1.6990 1.2960 1.3994 1.3288 2.2770 2.2353 1.1553 1.1196 1.1193 2.1175 1.1012 1.0640 1.0742 1.0854 1.0805 1.1093 1.9835 1.0732 6.2207 6.0781 1.0725 1.0725 1.0327 1.0418 1.0522 1.0570 1.0879 1.0874 1.1077 1.1085 1.0881 1.0867 1.1055 1.1049 1.1050 1.0910 1.0960 1.1039 1.1013 0.0031 0.0057 0.0242 0.0399 0.0192 0.0667 0.0667 0.0667 0.1247 0.1225 0.1558 0.2305 0.2772 0.2477 0.2682 0.2846 0.4163 0.6477 0.4960 1.3613 0.6080 0.9621 0.5570 1.0902 0.6048 0.6947 0.5086 1.4479 0.8468 0.6996 1.5953 1.5066 0.7745 2.9731 0.7937 1.1274 1.3446 1.2639 1.1164 1.2640 1.1335 1.1304 0.9425 1.5182 1.6003 0.8605 0.9538 1.1159 1.4108 1.9026 1.6137 1.2920 1.4544 1.4898 1.7836 1.3748 1.5188 1.4644 2.5553 2.5425 1.3744 1.3630 1.3721 2.6043 1.3685 1.3384 1.3702 1.3933 1.3883 1.4403 2.5878 1.4120 9.2891 9.3005 5.2612 5.2846 5.5568 5.6340 5.6943 5.7361 6.0027 6.1025 6.3046 6.3282 6.2706 6.2947 6.4132 6.4290 6.4380 6.3791 6.4384 6.4859 6.5508 0.8395 1.2724 1.3731 3.7075 0.4177 1.7086 4.3266 0.8011 0.5363 0.1904 6.1540 0.1015 0.8966 0.7528 0.2040 0.9213 0.9533 4.3251 11.9739 0.1746 1.9363 1.7083 36.3558 10.3455 73.1918 7.2454 0.0261 17.6573 3.6026 5.9051 80.2243 12.7534 0.6576 0.1087 1.7167 12.4247 12.0358 6.4920 2.1408 2.7186 6.0873 7.4628 0.4689 30.2911 6.8168 0.3771 1.6165 1.0214 6.5684 63.1396 82.5320 17.2089 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