Gaussian 09 GINC-KIMIK2033 CBGUSER 000249660 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2446.inp" -scrdir="/scratch/" chk=000249660.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249660 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 13 3 4 5 10 11 6 8 14 7 9 15 7 16 17 18 19 20 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 1.4418 1.4442 1.4169 1.5145 1.5108 1.5086 1.51 1.5488 1.5296 1.1177 1.5472 1.532 1.1191 1.5379 1.103 1.1022 1.1009 1.1043 1.0941 1.0974 1.0982 1.0938 1.0946 1.0982 1.5366 1.1087 1.1108 1.5347 1.1114 1.1118 1.1037 1.1043 1.1043 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 3 3 4 2 2 10 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 16 5 5 5 6 6 18 4 4 4 20 20 21 5 5 5 23 23 24 3 3 3 12 12 26 3 3 3 13 13 28 1 1 1 10 10 30 1 1 1 11 11 32 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 5 10 11 11 6 8 14 8 14 14 7 9 15 9 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 112.304 119.9955 112.1922 108.3571 116.8272 107.9194 108.7927 104.8034 109.1918 112.2777 112.5891 108.9897 108.9908 102.9824 116.3736 105.7546 111.4607 111.1731 108.882 107.0202 111.4629 110.4178 110.6175 111.0869 106.2927 106.5156 111.8465 109.9934 111.6468 110.4322 106.4523 111.323 111.4537 111.1059 107.9937 107.9939 106.7731 112.0712 111.0066 110.739 107.6711 107.9508 107.2023 107.4639 109.0533 113.1503 110.123 109.5547 107.4924 107.8481 112.8323 108.1733 110.5218 110.4922 106.9602 110.5371 102.4547 109.0046 112.1795 111.7868 110.4617 110.7618 108.8256 102.3622 111.8679 112.225 110.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 13 13 13 12 12 12 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 2 2 2 10 10 10 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 30 31 11 32 33 10 11 10 11 6 8 14 6 8 14 7 9 15 7 9 15 12 26 27 12 26 27 13 28 29 13 28 29 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 6 18 19 6 18 19 6 18 19 23 24 25 23 24 25 23 24 25 5 18 19 5 18 19 5 18 19 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 -58.5588 -178.2673 64.6861 57.9576 -65.4158 177.7727 30.1395 -92.7444 -98.779 138.337 -156.0058 83.1521 -37.8426 -25.3845 -146.2266 92.7787 167.7677 45.5329 -75.4778 32.9994 -89.2354 149.754 175.9035 56.5486 -63.0237 -61.6646 178.9804 59.4081 -171.1456 66.4993 -51.6216 61.1885 -61.1665 -179.2874 7.2273 -113.8405 128.2541 125.7963 4.7286 -113.1768 -113.1455 125.7868 7.8814 175.0762 -64.2802 54.6698 59.1106 179.7542 -61.2958 -61.947 58.6966 177.6466 -27.5131 -149.7486 92.1802 97.9703 -24.2653 -142.3365 -140.35 97.4144 -20.6568 60.6952 -178.8687 -59.9118 -56.9729 63.4632 -177.5799 -179.9718 -59.5357 59.4212 12.6993 135.0609 -106.709 134.3012 -103.3372 14.8929 -107.9025 14.4591 132.6892 59.6276 173.2953 -61.989 178.2962 -68.0361 56.6796 -63.6787 49.989 174.7048 -58.4374 63.1639 -172.1555 65.3287 -173.07 -48.3894 -176.4805 -54.8792 69.8015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 34786 LenC2= 6725 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.91D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00352 0.00368 0.00578 0.00619 0.00714 0.01019 0.01153 0.01738 0.02188 0.02626 0.03005 0.03148 0.04009 0.04214 0.04395 0.04662 0.04800 0.05052 0.05208 0.05408 0.05436 0.05464 0.05500 0.05564 0.05630 0.05690 0.05772 0.06019 0.06241 0.06329 0.06443 0.06762 0.06986 0.07161 0.08429 0.08575 0.08721 0.08989 0.10264 0.10811 0.11609 0.11782 0.12068 0.13198 0.14142 0.15330 0.15510 0.15829 0.15884 0.15963 0.16034 0.16138 0.16342 0.17809 0.18996 0.19575 0.21406 0.22823 0.25178 0.25545 0.27493 0.27690 0.27796 0.28865 0.29014 0.29507 0.30038 0.30573 0.31601 0.31776 0.32219 0.32385 0.32438 0.32602 0.33115 0.33185 0.33208 0.33260 0.33319 0.33369 0.33472 0.33588 0.33708 0.33949 0.33997 0.34214 0.34328 0.34378 0.34982 0.37649 0.38086 0.39771 RFO step: Lambda=-2.88607735D-08. 1 2 0.00101673 0.00000067 0.00000394 0.00000392 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 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.78004 2.78747 2.71283 2.84346 2.82490 2.81285 2.80743 2.95082 2.91624 2.10549 2.92094 2.92895 2.09100 2.94252 2.08625 2.08804 2.08607 2.08712 2.09188 2.08790 2.08796 2.09114 2.09087 2.08738 2.91322 2.08726 2.11155 2.90762 2.10860 2.08504 2.08472 2.10105 2.10041 2.08395 1.91375 2.10545 2.01367 1.93437 2.05577 1.97997 1.93713 1.80394 1.95639 1.93918 1.97798 1.90239 1.88363 1.75562 2.01858 1.88198 1.97628 1.94251 1.88567 1.84505 1.94291 1.92568 1.95036 1.92671 1.87400 1.81301 1.96072 1.91092 1.96360 1.92483 1.88998 1.92949 1.94623 1.92226 1.88108 1.89808 1.88522 1.95314 1.92231 1.92163 1.88331 1.89928 1.88235 1.89716 1.91152 1.95941 1.90772 1.89640 1.89111 1.89966 1.96037 1.88644 1.89832 1.92969 1.88963 1.94512 1.84047 1.91540 1.93913 1.90719 1.91566 1.93634 1.91270 1.84150 1.91167 1.94381 1.91675 -1.01625 -3.12216 1.09882 1.02119 -1.09197 3.12853 0.63575 -1.66902 -1.76560 2.21282 -2.74528 1.40179 -0.70735 -0.31393 -2.45005 1.72399 3.09849 0.96321 -1.14906 0.62684 -1.50845 2.66247 2.94142 0.85819 -1.24332 -1.01796 -3.10119 1.08048 -2.89273 1.28731 -0.79619 1.02929 -1.07385 3.12583 -0.13324 -2.25439 1.94998 1.98840 -0.13274 -2.21156 -2.19696 1.96508 -0.11374 3.11145 -1.07936 1.01341 1.07767 -3.11314 -1.02037 -1.03079 1.06159 -3.12883 -0.67463 -2.80147 1.38120 1.49005 -0.63678 -2.73730 -2.66482 1.49153 -0.60900 1.10072 -3.08756 -1.01394 -0.91241 1.18250 -3.02706 -3.07219 -0.97728 1.09634 0.50928 2.63419 -1.53689 2.62561 -1.53266 0.57944 -1.57326 0.55165 2.66376 1.00998 3.05701 -1.10987 3.09558 -1.14058 0.97572 -1.12707 0.91995 3.03625 -1.02547 1.08830 -3.07117 1.11550 -3.05392 -0.93019 -3.09504 -0.98128 1.14245 0.00000 0.00000 -0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00014 -0.00014 -0.00010 -0.00008 -0.00008 -0.00004 -0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 2.78006 2.78747 2.71240 2.84339 2.82476 2.81292 2.80746 2.95082 2.91624 2.10550 2.92094 2.92895 2.09104 2.94239 2.08629 2.08805 2.08608 2.08713 2.09189 2.08791 2.08800 2.09115 2.09089 2.08741 2.91322 2.08727 2.11155 2.90761 2.10860 2.08506 2.08473 2.10104 2.10041 2.08396 1.91381 2.10571 2.01395 1.93462 2.05577 1.98038 1.93715 1.80394 1.95647 1.93921 1.97793 1.90245 1.88353 1.75563 2.01858 1.88203 1.97635 1.94255 1.88551 1.84489 1.94309 1.92573 1.95058 1.92657 1.87386 1.81286 1.96085 1.91088 1.96363 1.92486 1.88997 1.92942 1.94631 1.92232 1.88108 1.89807 1.88516 1.95325 1.92227 1.92161 1.88335 1.89915 1.88239 1.89721 1.91145 1.95934 1.90778 1.89642 1.89113 1.89965 1.96038 1.88643 1.89825 1.92976 1.88965 1.94511 1.84046 1.91540 1.93915 1.90717 1.91569 1.93634 1.91269 1.84150 1.91171 1.94376 1.91676 -1.01618 -3.12211 1.09885 1.02120 -1.09201 3.12849 0.63682 -1.66843 -1.76571 2.21222 -2.74468 1.40241 -0.70667 -0.31218 -2.44827 1.72583 3.09867 0.96328 -1.14881 0.62593 -1.50946 2.66164 2.94084 0.85755 -1.24390 -1.01790 -3.10119 1.08055 -2.89233 1.28781 -0.79571 1.02927 -1.07378 3.12588 -0.13512 -2.25654 1.94786 1.98658 -0.13483 -2.21362 -2.19890 1.96287 -0.11592 3.11182 -1.07898 1.01380 1.07803 -3.11277 -1.01999 -1.03040 1.06199 -3.12841 -0.67496 -2.80181 1.38081 1.48977 -0.63707 -2.73765 -2.66523 1.49111 -0.60947 1.10075 -3.08744 -1.01380 -0.91245 1.18255 -3.02700 -3.07222 -0.97722 1.09641 0.51067 2.63566 -1.53539 2.62724 -1.53095 0.58119 -1.57175 0.55324 2.66538 1.00986 3.05689 -1.10996 3.09545 -1.14071 0.97562 -1.12715 0.91987 3.03621 -1.02548 1.08830 -3.07115 1.11544 -3.05396 -0.93023 -3.09507 -0.98129 1.14244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.005104 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.401067e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 13 3 4 5 10 11 6 8 14 7 9 15 7 16 17 18 19 20 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 1.4711 1.4751 1.4356 1.5047 1.4949 1.4885 1.4856 1.5615 1.5432 1.1142 1.5457 1.5499 1.1065 1.5571 1.104 1.1049 1.1039 1.1045 1.107 1.1049 1.1049 1.1066 1.1064 1.1046 1.5416 1.1045 1.1174 1.5386 1.1158 1.1034 1.1032 1.1118 1.1115 1.1028 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 12 3 3 4 2 2 10 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 16 5 5 5 6 6 18 4 4 4 20 20 21 5 5 5 23 23 24 3 3 3 12 12 26 3 3 3 13 13 28 1 1 1 10 10 30 1 1 1 11 11 32 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 5 10 11 11 6 8 14 8 14 14 7 9 15 9 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 109.6499 120.6332 115.3751 110.8314 117.7868 113.4439 110.9895 103.3584 112.093 111.1067 113.3301 108.9988 107.9241 100.5895 115.6559 107.8297 113.2324 111.2977 108.0411 105.7137 111.3205 110.3335 111.7473 110.3925 107.3724 103.8779 112.3407 109.4877 112.5062 110.2845 108.2877 110.5515 111.5108 110.1372 107.7779 108.7521 108.0152 111.9068 110.1404 110.1011 107.9057 108.8209 107.8508 108.6993 109.5218 112.2662 109.3043 108.6556 108.3529 108.8426 112.3212 108.0853 108.7658 110.5629 108.2678 111.4474 105.4509 109.7446 111.1038 109.2741 109.7592 110.9441 109.5894 105.51 109.5306 111.3721 109.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 13 13 13 12 12 12 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 2 2 2 10 10 10 2 2 2 8 8 8 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 9 9 9 15 15 15 2 2 2 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 30 31 11 32 33 10 11 10 11 6 8 14 6 8 14 7 9 15 7 9 15 12 26 27 12 26 27 13 28 29 13 28 29 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 6 18 19 6 18 19 6 18 19 23 24 25 23 24 25 23 24 25 5 18 19 5 18 19 5 18 19 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 -58.2271 -178.8868 62.9579 58.5097 -62.5655 179.2514 36.4256 -95.628 -101.1612 126.7852 -157.2927 80.3168 -40.5281 -17.987 -140.3775 98.7776 177.5305 55.1877 -65.8361 35.9151 -86.4277 152.5486 168.5311 49.1709 -71.2372 -58.325 -177.6851 61.9067 -165.741 73.7577 -45.6181 58.9741 -61.5272 179.0971 -7.6342 -129.1668 111.7256 113.9269 -7.6057 -126.7133 -125.8766 112.5907 -6.5169 178.2727 -61.8426 58.064 61.7457 -178.3696 -58.463 -59.0598 60.8249 -179.2685 -38.6536 -160.5121 79.1367 85.3737 -36.4848 -156.836 -152.6832 85.4582 -34.8929 63.0666 -176.904 -58.0943 -52.2771 67.7523 -173.438 -176.0236 -55.9942 62.8155 29.1797 150.9281 -88.0572 150.4364 -87.8151 33.1995 -90.1411 31.6073 152.6219 57.8678 175.1537 -63.5911 177.3638 -65.3502 55.9049 -64.5766 52.7093 173.9644 -58.7551 62.3547 -175.9649 63.9136 -174.9765 -53.2961 -177.3329 -56.223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205291 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2.192322 4.553215 2.868230 4.138662 1.106977 5.485921 4.551548 4.581570 5.958767 5.984346 2.498516 5.328238 2.586567 3.436522 5.026704 4.251960 0.000000 4.594478 2.823014 3.100507 2.202865 4.242447 3.556282 4.408585 1.104867 5.228188 3.443727 3.003671 4.633214 4.327180 2.523441 4.813638 3.699526 4.259676 5.457406 4.479836 1.786897 0.000000 5.844676 2.772646 3.685351 2.185478 3.802938 2.835092 3.462333 1.104900 5.110517 4.514428 3.696919 5.813217 5.216386 3.088059 4.265917 2.631194 3.818775 4.496728 3.187334 1.797941 1.787911 0.000000 5.791893 2.903234 3.448163 3.136669 2.215095 2.946826 2.811560 4.679360 1.106583 3.494612 4.913727 4.614098 5.740684 2.970509 3.103449 4.022680 2.570379 2.864241 3.873182 5.182336 5.167593 5.175174 0.000000 6.424754 3.512410 4.047737 4.245873 2.192595 3.839138 2.904138 5.707658 1.106442 4.535498 5.358711 5.382301 6.072414 4.439105 2.476437 4.827213 3.739351 2.636346 3.740885 6.371935 6.225913 5.908707 1.789304 0.000000 4.735752 2.837970 2.751571 3.795887 2.190709 4.078395 3.531110 5.196261 1.104592 2.984169 4.108130 3.627948 4.575363 3.773790 2.519689 5.165676 4.086336 3.783930 4.335864 5.971530 5.412863 5.578466 1.798143 1.787071 0.000000 3.433606 2.711597 2.129415 3.057570 3.271444 4.047634 4.365083 4.179335 2.851384 1.104532 3.406482 2.173100 3.863357 2.468401 3.964006 5.036540 4.010198 4.968814 5.159627 4.804414 4.064794 4.947615 2.656512 3.896982 2.411495 0.000000 2.773045 2.915409 2.173611 2.920261 4.110822 4.359880 4.995697 3.363875 4.280777 1.117384 2.759645 2.174197 3.320197 2.352852 4.749145 5.094110 4.572443 5.846041 5.550471 3.951128 2.836704 4.233429 4.120071 5.382985 3.972731 1.801596 0.000000 2.759354 2.862305 2.170560 3.367071 4.250193 4.813312 5.067529 3.049308 5.147206 2.755955 1.115820 3.303954 2.171891 3.659276 4.416068 5.284434 5.540711 6.125565 5.102103 3.992576 2.249531 3.294085 5.443041 6.133424 4.921538 3.772471 2.594428 0.000000 3.439137 2.580490 2.107654 3.693144 3.516517 4.770578 4.456801 3.726029 4.607530 3.394426 1.103357 3.860397 2.185726 4.315563 3.247944 5.301864 5.621875 5.451574 4.296249 4.822000 3.382866 3.555300 5.235725 5.387770 4.410289 4.220794 3.761436 1.798410 0.000000 2.060584 4.664611 3.431642 5.153315 5.464422 6.429552 6.724263 5.782791 5.130145 2.195058 3.855041 1.103188 3.335641 4.572219 5.842293 7.322519 6.498171 7.417567 7.353400 6.426840 5.193473 6.543632 5.125482 6.076003 4.326736 2.561101 2.476395 4.089616 4.893127 0.000000 2.122624 4.017933 2.732255 4.978320 4.476931 6.066992 5.936862 5.827573 4.116906 2.178133 3.287078 1.111828 2.681707 4.700254 4.587682 7.047501 6.246339 6.560477 6.505933 6.674826 5.415050 6.365167 4.468109 4.918552 3.141940 2.476188 3.093065 3.993370 4.080225 1.811769 0.000000 2.123820 3.971270 2.723915 5.232022 4.584596 6.373502 5.979987 5.655647 4.958189 3.283635 2.178603 2.676961 1.111491 5.431722 4.243083 7.168682 6.941140 6.783106 6.132025 6.693942 5.144884 5.806303 5.645030 5.677900 4.218606 4.068925 3.999070 3.093172 2.498198 3.664600 2.467832 0.000000 2.064437 4.608931 3.430768 5.568643 5.621002 6.918049 6.798679 5.504228 6.256206 3.865614 2.195508 3.334895 1.102780 5.778165 5.399591 7.528624 7.593965 7.754472 6.808264 6.473001 4.726743 5.624482 6.798534 7.101333 5.656657 4.899408 4.112870 2.482241 2.580772 4.114031 3.666252 1.811854 0.000000 1.3767957 0.5151393 0.4540973 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 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= 6715 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.47D-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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.679045061443 -576.762743859626 -0.083698798183 -576.934436702274 -0.171692842648 -576.935217468296 -0.000780766022 -576.940180779076 -0.004963310779 -576.940237746783 -0.000056967707 -576.940247509120 -0.000009762337 -576.940376003587 -0.000128494467 -576.940376129424 -0.000000125836 -576.940376253216 -0.000000123792 -576.940376299973 -0.000000046757 -576.940376301266 -0.000000001293 -576.940376301330 -0.000000000064 -576.940376301335 -0.000000000005 -576.940376301 14 5.743422869377e+02 -3.154774812277e+03 1.097823160250e+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= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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. 7.99127849e-01 4.16434463e-02 -2.41334317e-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 8 7 7 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 1 -0.015503808 0.012147532 0.000253671 0.033516489 -0.004795604 -0.015272851 -0.022587153 0.015952070 0.013187151 -0.003367863 -0.000280461 0.004697491 0.002488379 -0.006318018 0.010770298 0.002404756 0.006760624 -0.001549486 0.002561572 -0.011103083 0.006540147 -0.002496918 0.004386087 0.001546301 -0.008188242 -0.001827582 -0.001667656 0.003617492 -0.009850172 -0.006773462 -0.003354323 -0.014548818 -0.000103375 -0.000877117 0.007623300 -0.005605596 -0.003728105 0.004118915 0.010203550 -0.000013525 -0.002230349 0.002147264 0.002504383 0.004591644 -0.005829590 -0.001263138 0.001252290 0.001424851 -0.000191006 0.001161684 -0.001762655 -0.000011873 -0.001933600 -0.002201536 -0.000784137 0.000312421 0.000840749 0.003908334 0.007638465 -0.001111567 -0.003118307 0.003713483 -0.000390482 0.002433484 -0.004183020 0.001879042 0.002957158 0.007090272 -0.004625833 0.005357303 -0.005214876 -0.000670980 -0.004399567 -0.001064810 -0.000168128 -0.002135912 -0.000348786 0.002117349 -0.001723614 0.001368108 0.002703798 -0.002713305 -0.000168813 -0.002975257 -0.000574474 0.001679795 -0.005372327 0.004813936 -0.001885881 -0.005375294 0.004099167 -0.003788243 -0.003923727 0.003287696 -0.005369750 0.002319687 0.003082238 -0.004884824 0.004748455 0.033516489 0.006726660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.950428396840 -576.950441554742 -0.000013157902 -576.950441514120 0.000000040622 -576.950441596237 -0.000000082117 -576.950441597647 -0.000000001410 -576.950441598169 -0.000000000522 -576.950441598176 -0.000000000008 -576.950441598190 -0.000000000014 -576.950441598 8 5.739975512620e+02 -3.139766855248e+03 1.090532411651e+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= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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 -18.753779 -14.009594 -13.997836 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13243 0.85935 0.94989 0.90158 1.17881 1.24049 0.98095 0.40733 0.41273 0.18488 1.15942 0.83086 0.82847 0.77064 0.82047 0.91298 1.25577 0.04069 0.09910 0.43478 1.15940 0.83089 0.82969 0.76174 0.83169 1.21719 0.94249 0.06513 0.36904 0.10359 1.17440 0.81415 0.73385 0.53982 0.84692 0.82117 0.90303 0.03381 0.02414 0.10243 1.17444 0.81409 0.73942 0.52567 0.83716 0.85815 0.86866 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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 O N N 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 H -0.248447 -0.153184 -0.110844 0.006257 -0.030071 -0.508312 -0.457394 -0.713120 -0.738182 -0.353842 -0.322923 -0.323609 -0.309291 0.203612 0.229555 0.225509 0.221823 0.209464 0.229011 0.206974 0.212574 0.221592 0.210872 0.213634 0.235943 0.222511 0.200223 0.188356 0.222998 0.211996 0.190788 0.193275 0.212251 0.00000 8.38094398e-01 -4.70909673e-02 -2.07923389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1302 -0.1197 -0.5285 2.1981 -88.8081 -80.1065 -77.3241 2.5307 -1.2134 -1.5395 -6.7285 1.9731 4.7554 2.5307 -1.2134 -1.5395 45.3966 -2.0691 10.1582 -1.9114 -11.2965 7.6630 -15.2057 0.5835 3.0918 3.7252 -2600.6851 -639.0548 -633.5179 35.1845 -28.6172 -1.8055 -101.2998 -0.1916 -114.8032 -493.2473 -457.0121 -213.9351 -39.3799 -1.3366 -2.4759 0 -576.9504416 4.709E-9 1.826E-5 -5.0024948,1.466944,3.5355509,1.8814769,-0.9021167,-1.1445973 C01 [X(C10H20N2O1)] 0.8380944 -0.047091 -0.2079234 @ 0.000000781 -0.000005888 0.000004467 -0.000041219 -0.000004198 -0.000074741 0.000098059 -0.000006237 0.000069239 -0.000007877 -0.000044755 0.000022482 0.000001508 0.000030474 0.000026076 -0.000007969 -0.000014006 -0.000003932 -0.000003485 0.000008820 0.000000203 -0.000004113 0.000011938 -0.000027975 0.000006832 -0.000007861 0.000011596 -0.000025202 0.000015669 -0.000030017 -0.000035043 0.000001776 0.000013343 -0.000000561 0.000000848 -0.000004482 0.000001303 0.000006272 -0.000001142 -0.000007259 0.000014756 -0.000009990 -0.000008861 -0.000006520 -0.000002836 0.000014425 0.000014138 -0.000007436 0.000003930 0.000001793 -0.000000643 0.000005627 -0.000000563 0.000003448 0.000001901 0.000003537 -0.000000269 0.000002351 0.000002642 -0.000013010 -0.000002555 0.000012926 0.000001102 0.000006370 -0.000001061 0.000006358 -0.000004779 -0.000002381 -0.000006947 0.000004714 -0.000006951 0.000007076 -0.000009302 -0.000001554 -0.000002996 0.000001490 -0.000006677 0.000002361 0.000001120 -0.000007193 0.000001049 -0.000004816 -0.000003371 -0.000003745 0.000007987 0.000001963 0.000003145 -0.000001033 -0.000005393 -0.000000455 0.000001872 -0.000004987 0.000004151 0.000000068 0.000000098 0.000006697 0.000003734 0.000001947 0.000007822 164.11979999999994 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249660 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3364.inp" -scrdir="/scratch/" chk=000249660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249660 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 16 14 14 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 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 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 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| 0.000226 0.000057 0.096135 0.026600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.917665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.2864464454 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 0 164.11979999999994 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294010 0.000000 2.888954 1.435570 0.000000 5.073456 1.504696 2.554658 0.000000 5.295514 1.494874 2.476854 2.469527 0.000000 6.481867 2.405851 3.747057 1.561507 2.443020 0.000000 6.584015 2.339458 3.696014 2.485947 1.545694 1.557116 0.000000 5.351908 2.528301 3.302943 1.543208 3.731154 2.593923 3.564886 0.000000 5.481835 2.577453 3.049591 3.313684 1.549934 3.220257 2.584861 4.793630 0.000000 2.489841 2.503756 1.488495 3.009080 3.452589 4.293692 4.598747 3.800944 3.464674 0.000000 2.483105 2.442328 1.485629 3.418017 3.605683 4.724713 4.668174 3.537432 4.439167 2.450900 0.000000 1.471135 3.796481 2.462424 4.518754 4.592654 5.792867 5.922107 5.176472 4.432139 1.541610 2.872934 0.000000 1.475063 3.754221 2.459887 4.795639 4.700605 6.110839 5.969682 4.992024 5.209829 2.880041 1.538645 2.408210 0.000000 4.892619 2.170928 2.758671 1.114175 3.068743 2.193733 3.272743 2.163607 3.430640 2.614930 3.773218 4.145239 4.945946 0.000000 5.385342 2.114695 2.769546 3.365650 1.106509 3.391845 2.203623 4.402753 2.165395 3.981246 3.598714 4.862312 4.552092 4.054210 0.000000 7.257543 3.231320 4.589378 2.216006 3.382470 1.103997 2.217495 2.608145 4.291380 5.182494 5.354534 6.695262 6.824848 2.899729 4.196318 0.000000 6.886372 3.098062 4.272879 2.204151 2.946423 1.104942 2.201030 3.372402 3.189479 4.508839 5.434682 6.000451 6.709135 2.311294 3.994685 1.779931 0.000000 7.449151 3.323874 4.589890 3.428045 2.214709 2.226911 1.103901 4.576286 2.715130 5.381256 5.663254 6.660477 6.879780 4.043024 2.746324 2.778086 2.430092 0.000000 6.921849 2.730872 4.078911 2.968240 2.178994 2.199284 1.104454 3.629989 3.495369 5.200603 4.742450 6.470139 6.108872 3.953040 2.397938 2.421771 3.075245 1.789850 0.000000 6.196965 3.485096 4.285983 2.192322 4.553215 2.868230 4.138661 1.106976 5.485921 4.551548 4.581569 5.958767 5.984345 2.498516 5.328237 2.586567 3.436522 5.026703 4.251960 0.000000 4.594478 2.823015 3.100508 2.202866 4.242448 3.556283 4.408585 1.104867 5.228188 3.443727 3.003671 4.633215 4.327179 2.523441 4.813638 3.699527 4.259677 5.457406 4.479837 1.786897 0.000000 5.844676 2.772646 3.685352 2.185478 3.802939 2.835093 3.462333 1.104900 5.110518 4.514427 3.696919 5.813218 5.216385 3.088059 4.265917 2.631195 3.818776 4.496728 3.187335 1.797941 1.787911 0.000000 5.791893 2.903235 3.448163 3.136669 2.215095 2.946825 2.811560 4.679360 1.106584 3.494612 4.913727 4.614099 5.740684 2.970509 3.103450 4.022680 2.570379 2.864241 3.873182 5.182336 5.167594 5.175175 0.000000 6.424755 3.512410 4.047737 4.245873 2.192595 3.839138 2.904138 5.707658 1.106442 4.535498 5.358711 5.382301 6.072414 4.439105 2.476437 4.827213 3.739352 2.636345 3.740885 6.371934 6.225914 5.908707 1.789304 0.000000 4.735752 2.837970 2.751571 3.795887 2.190708 4.078395 3.531110 5.196261 1.104592 2.984168 4.108130 3.627948 4.575362 3.773790 2.519689 5.165676 4.086336 3.783930 4.335863 5.971529 5.412863 5.578466 1.798144 1.787071 0.000000 3.433606 2.711598 2.129415 3.057570 3.271444 4.047634 4.365083 4.179336 2.851384 1.104532 3.406482 2.173100 3.863357 2.468402 3.964007 5.036541 4.010198 4.968813 5.159628 4.804413 4.064795 4.947616 2.656512 3.896982 2.411495 0.000000 2.773044 2.915410 2.173611 2.920261 4.110822 4.359880 4.995697 3.363875 4.280777 1.117384 2.759644 2.174197 3.320196 2.352852 4.749144 5.094110 4.572444 5.846040 5.550472 3.951128 2.836704 4.233429 4.120072 5.382985 3.972731 1.801597 0.000000 2.759354 2.862305 2.170559 3.367070 4.250193 4.813311 5.067529 3.049309 5.147205 2.755955 1.115820 3.303954 2.171890 3.659275 4.416068 5.284434 5.540711 6.125564 5.102104 3.992575 2.249531 3.294085 5.443040 6.133424 4.921538 3.772471 2.594427 0.000000 3.439137 2.580490 2.107654 3.693145 3.516518 4.770578 4.456801 3.726030 4.607530 3.394425 1.103357 3.860397 2.185725 4.315564 3.247944 5.301865 5.621876 5.451574 4.296250 4.822000 3.382866 3.555301 5.235726 5.387770 4.410288 4.220794 3.761435 1.798410 0.000000 2.060584 4.664611 3.431641 5.153315 5.464422 6.429551 6.724262 5.782791 5.130144 2.195058 3.855040 1.103187 3.335640 4.572219 5.842293 7.322520 6.498171 7.417566 7.353399 6.426839 5.193472 6.543631 5.125481 6.076003 4.326735 2.561101 2.476395 4.089616 4.893126 0.000000 2.122625 4.017933 2.732255 4.978320 4.476931 6.066991 5.936861 5.827574 4.116906 2.178133 3.287079 1.111829 2.681707 4.700254 4.587682 7.047501 6.246339 6.560476 6.505932 6.674825 5.415050 6.365167 4.468109 4.918552 3.141939 2.476188 3.093065 3.993370 4.080225 1.811769 0.000000 2.123820 3.971270 2.723914 5.232022 4.584595 6.373501 5.979986 5.655647 4.958188 3.283634 2.178603 2.676961 1.111491 5.431722 4.243082 7.168682 6.941140 6.783105 6.132024 6.693941 5.144884 5.806303 5.645029 5.677899 4.218605 4.068924 3.999069 3.093172 2.498197 3.664599 2.467832 0.000000 2.064437 4.608931 3.430768 5.568644 5.621002 6.918049 6.798678 5.504229 6.256205 3.865614 2.195508 3.334895 1.102781 5.778165 5.399590 7.528625 7.593965 7.754472 6.808264 6.473000 4.726743 5.624482 6.798534 7.101332 5.656657 4.899408 4.112870 2.482241 2.580771 4.114030 3.666252 1.811854 0.000000 C10H20N2O 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 0 164.11979999999994 AuxInfo=1/0/N:8,9,6,7,10,11,12,13,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:33ONNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5s6;s4;s5;s3;s3;s1s10;s1s11;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3767957 0.5151393 0.4540973 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= 6715 LenP2D= 22846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.47D-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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.699147095913 -576.780014031093 -0.080866935180 -576.945108720736 -0.165094689643 -576.944511546785 0.000597173951 -576.950126292060 -0.005614745275 -576.950261924390 -0.000135632330 -576.950272022090 -0.000010097700 -576.950441491475 -0.000169469385 -576.950441657894 -0.000000166419 -576.950441821601 -0.000000163707 -576.950441874542 -0.000000052941 -576.950441876340 -0.000000001798 -576.950441876454 -0.000000000114 -576.950441876471 -0.000000000017 -576.950441876462 0.000000000009 -576.950441876 15 5.739976193419e+02 -3.139767098815e+03 1.090532591152e+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= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149960. 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= 1.14D+02 1.91D+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= 1.12D+01 5.05D-01. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 4.27D-02 2.66D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.13D-05 3.16D-04. 44 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 5.28D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.54D-14 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.724 -0.637 119.090 -0.638 0.642 108.913 199.455 -4.225 185.728 0.415 -0.508 187.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.500S Sat Feb 3 06:51:58 2018 -18.75378 -14.00957 -13.99783 -9.93662 -9.93300 -9.92272 -9.91892 -9.91840 -9.91208 -9.89170 -9.88892 -9.87677 -9.87671 -0.92752 -0.88440 -0.78069 -0.69390 -0.69112 -0.68356 -0.63091 -0.59661 -0.58497 -0.57432 -0.52036 -0.50519 -0.48398 -0.45826 -0.42501 -0.41608 -0.41176 -0.40460 -0.39768 -0.39094 -0.37017 -0.35807 -0.35224 -0.34498 -0.34053 -0.33501 -0.32967 -0.31946 -0.31156 -0.30960 -0.30228 -0.28197 -0.27952 -0.27109 -0.25268 -0.19991 -0.17135 -0.15433 0.05086 0.07523 0.08589 0.08950 0.09683 0.10403 0.10522 0.11369 0.11593 0.12105 0.12832 0.14067 0.14268 0.14831 0.15068 0.15733 0.16204 0.16489 0.17117 0.17797 0.18171 0.18266 0.18703 0.19676 0.20349 0.20616 0.21242 0.22212 0.22474 0.23098 0.23804 0.24336 0.24587 0.25793 0.27673 0.28718 0.29758 0.30871 0.31090 0.32226 0.32666 0.34552 0.34762 0.36273 0.36950 0.37322 0.37727 0.39414 0.39704 0.40505 0.41295 0.42030 0.44043 0.44260 0.45407 0.46406 0.46713 0.49312 0.50241 0.52160 0.53466 0.54328 0.58355 0.59356 0.66481 0.70818 0.77449 0.78503 0.79616 0.84953 0.86936 0.88116 0.90114 0.91433 0.92967 0.94240 0.95299 0.95888 0.98161 0.99558 1.01977 1.02602 1.03529 1.05331 1.07353 1.08929 1.09758 1.11342 1.12101 1.13249 1.14447 1.14686 1.16255 1.18807 1.20620 1.21152 1.22682 1.24197 1.26201 1.32233 1.36661 1.46824 1.49601 1.52190 1.59148 1.71662 22.45884 22.50331 22.55568 22.56500 22.60859 22.62215 22.64786 22.65864 22.67879 22.69161 31.51206 31.57151 41.53021 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 O N N 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 H -0.248444 -0.153266 -0.110845 0.006193 -0.030081 -0.508211 -0.457406 -0.713009 -0.738154 -0.353899 -0.322866 -0.323592 -0.309344 0.203629 0.229570 0.225492 0.221806 0.209470 0.228983 0.206952 0.212558 0.221556 0.210868 0.213630 0.235933 0.222534 0.200223 0.188399 0.222971 0.212005 0.190796 0.193288 0.212261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.248444 -0.153266 -0.110845 0.209821 0.199489 -0.060913 -0.018953 -0.071943 -0.077723 0.068858 0.088504 0.079210 0.096205 0.00000 8.36179268e-01 -1.84726411e-01 -1.19908377e-01 1.38723827e+02 -6.37008436e-01 1.19090143e+02 -6.38298862e-01 6.42398386e-01 1.08912869e+02 -13.1549 -0.0003 -0.0002 0.0005 3.7642 13.7960 24.0513 79.6912 84.6642 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 21.8229 79.6911 84.6517 112.8104 152.2072 218.5115 236.7284 245.3537 253.8209 274.3628 295.9518 322.0228 360.1701 382.2931 394.1324 433.7118 457.9975 521.8587 529.0902 637.0947 650.8140 698.0499 782.9077 791.9932 822.9758 841.6992 854.3568 884.3438 898.2902 921.5540 950.8830 966.0023 1008.7268 1014.6888 1025.6197 1050.4404 1051.1654 1074.0808 1076.7821 1082.9616 1120.7272 1131.7360 1138.5026 1152.4500 1164.9847 1179.9309 1201.1048 1207.2397 1246.6590 1267.4591 1272.1650 1279.9854 1296.2784 1307.0254 1317.5603 1322.7773 1339.2144 1343.2541 1347.1164 1359.6089 1366.5959 1368.6082 1378.8508 1442.0311 1449.3951 1449.9530 1456.0545 1461.0325 1465.2293 1469.3876 1477.0153 1481.7117 1487.4975 2881.3344 2901.6515 2906.7140 2950.6368 2956.5089 2970.0916 2974.0243 2997.1920 3006.0620 3018.9355 3051.7787 3059.3644 3065.3301 3065.8746 3069.9862 3073.6712 3077.1249 3079.9854 3082.0187 3085.9474 2.6135 2.9611 3.7167 3.1826 2.4708 3.0014 1.1973 1.4247 2.7872 1.2314 2.4710 2.8975 2.6215 1.9062 2.3648 2.7416 2.8818 3.5714 3.3137 2.5877 2.2395 2.6710 1.8942 4.0355 3.8340 1.5889 2.4382 1.8859 2.2186 1.4527 1.7290 2.6842 2.1739 1.5946 1.8861 1.4624 1.9770 1.8394 3.8470 2.2521 1.9178 2.2556 2.8660 3.1509 2.8764 1.0832 1.5851 1.5349 1.4333 1.5150 1.4013 1.2518 1.3074 1.4942 1.3830 1.3009 1.3888 1.2499 1.2766 1.3578 1.2403 1.2544 1.2232 1.0829 1.0933 1.0792 1.0792 1.0771 1.0663 1.0664 1.0469 1.0812 1.0613 1.0704 1.0706 1.0805 1.0660 1.0660 1.0352 1.0357 1.0801 1.0608 1.0681 1.0897 1.1025 1.0990 1.0917 1.0985 1.0969 1.1009 1.0980 1.1015 1.1023 0.0007 0.0111 0.0157 0.0239 0.0337 0.0844 0.0395 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