Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 30 31 217 (6D, 7F) 6-31+G(d,p) 57 57 C1[X(C7H13N)] C1[X(C7H13N)] UM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 98.0816 1 2 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2744,.6624,-.7496;.0726,.0117,1.2687;-1.2928,.5304,.8241;-1.2265,1.7059,-1.0691;-2.1398,.1711,-1.2017;-1.5118,1.5154,1.248;-2.0907,-.1586,1.1204;1.1463,.7221,-.8882;2.0004,.1382,-1.2385;1.1153,1.6868,-1.4011;1.1631,.9036,.6805;2.1568,.628,1.0468;.9841,1.9559,.9251;.135,.0218,2.364;.2596,-1.4133,.7533;1.278,-1.7685,.9417;-.4417,-2.1114,1.2208;-.012,-1.4071,-.8024;.7972,-1.8959,-1.3511;-.9682,-1.874,-1.0498;-.066,-.0105,-1.1534; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=Quinuclidine_rad.log chk=Quinuclidine_rad.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 -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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 1.5793 1.0924 1.093 1.441 1.5268 1.5267 1.0971 1.5268 1.0944 1.095 1.0923 1.093 1.5793 1.4411 1.0944 1.095 1.0949 1.0944 1.5793 1.093 1.0925 1.441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 18 111.8265 111.4324 104.4775 110.0744 109.1065 109.7573 109.1547 109.7825 109.1703 109.7868 109.1308 109.7966 107.9457 108.2414 109.3083 111.8358 111.0398 108.4066 110.0882 111.8197 109.0843 111.4079 109.7847 104.4901 107.9327 111.8705 111.0167 108.2484 109.3018 108.4076 111.0131 111.8759 107.9286 108.3982 109.3174 108.245 111.4318 111.8322 104.4865 110.0784 109.8063 109.0388 114.6113 114.5683 114.6074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 21 21 21 3 3 4 4 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 10 10 11 11 2 2 2 16 16 16 17 17 17 15 15 19 19 20 20 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 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 8 18 8 18 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 1 18 1 18 19 20 21 19 20 21 19 20 21 1 8 1 8 1 8 -106.8431 14.3818 132.2704 129.4853 -109.2897 8.5988 11.0339 132.2588 -109.8526 -74.5024 60.9783 45.2214 -179.2979 165.9115 -58.6078 52.8977 -66.0647 172.6973 173.2802 54.3179 -66.9201 -66.3155 174.7222 53.4842 -66.3368 174.6801 53.433 173.2833 54.3001 -66.9469 52.9009 -66.0823 172.6707 172.6075 -66.1561 52.8234 53.3795 174.6159 -66.4046 -66.9968 54.2395 173.2191 -106.8018 14.4612 132.3513 129.5318 -109.2051 8.6849 11.0529 132.316 -109.794 -179.3332 45.2037 -58.6231 165.9138 60.955 -74.5081 129.6384 -106.6809 11.1238 8.7893 132.4699 -109.7253 -109.0963 14.5843 132.389 -74.5863 60.8961 165.7986 -58.7189 45.1155 -179.402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 217 A 217 A 347 217 421.0856717244 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 217 RedAO= T EigKep= 2.81D-05 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Berny optimization. local minimum Step number 71 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00043 0.00058 0.00272 0.00556 0.00789 0.01656 0.02266 0.02621 0.02822 0.03165 0.03422 0.03714 0.04062 0.04098 0.04578 0.04964 0.05482 0.05790 0.05903 0.06364 0.06588 0.06731 0.07333 0.07449 0.07919 0.08288 0.08581 0.09061 0.09522 0.10252 0.11870 0.13885 0.15947 0.17026 0.19443 0.21475 0.23772 0.24846 0.25095 0.25900 0.27833 0.29892 0.30990 0.31810 0.32970 0.33337 0.33368 0.34409 0.34948 0.35598 0.36515 0.37406 0.39110 0.41372 0.42536 0.61709 -2.13163199e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.98479 2.06456 2.06523 2.72299 2.88515 2.88475 2.07335 2.88493 2.06808 2.06921 2.06440 2.06546 2.98442 2.72327 2.06804 2.06891 2.06936 2.06767 2.98459 2.06516 2.06432 2.72300 1.95190 1.94428 1.82357 1.92172 1.90366 1.91597 1.90495 1.91628 1.90509 1.91610 1.90533 1.91595 1.88387 1.88875 1.90872 1.95198 1.93748 1.89216 1.92141 1.95136 1.90322 1.94518 1.91607 1.82387 1.88358 1.95277 1.93667 1.88931 1.90827 1.89236 1.93814 1.95189 1.88375 1.89210 1.90792 1.88914 1.94420 1.95188 1.82379 1.92170 1.91567 1.90386 2.00057 2.00001 1.99924 -1.86368 0.25186 2.30981 2.26061 -1.90703 0.15093 0.19307 2.30862 -1.91661 -1.30005 1.06363 0.78945 -3.13005 2.89641 -1.02309 0.92316 -1.15257 3.01479 3.02421 0.94848 -1.16734 -1.15801 3.04944 0.93362 -1.15895 3.04754 0.93147 3.02307 0.94638 -1.16969 0.92207 -1.15462 3.01250 3.01383 -1.15322 0.92286 0.93289 3.04904 -1.15808 -1.16820 0.94794 3.02401 -1.86164 0.25501 2.31328 2.26279 -1.90374 0.15452 0.19451 2.31115 -1.91377 -3.13189 0.78727 -1.02552 2.89363 1.06247 -1.30156 2.26043 -1.86396 0.19315 0.15049 2.30928 -1.91679 -1.90716 0.25163 2.30875 -1.30079 1.06349 2.89579 -1.02311 0.78892 -3.12998 -0.00006 -0.00009 0.00012 0.00006 0.00003 0.00013 -0.00001 0.00010 -0.00005 -0.00005 0.00000 0.00002 0.00000 0.00016 -0.00001 0.00013 -0.00004 0.00012 0.00003 0.00014 -0.00004 0.00028 -0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00009 0.00001 0.00004 0.00001 0.00006 -0.00003 0.00003 0.00004 -0.00011 -0.00003 0.00006 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00004 -0.00007 -0.00008 -0.00006 0.00007 0.00011 -0.00011 0.00005 0.00009 -0.00000 0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00003 -0.00003 -0.00006 -0.00004 0.00002 -0.00006 0.00000 -0.00012 -0.00006 0.00008 0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00006 -0.00006 -0.00008 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00007 0.00007 0.00002 0.00007 0.00002 0.00008 0.00003 0.00002 -0.00008 -0.00003 0.00005 -0.00006 -0.00001 0.00005 -0.00005 -0.00000 0.00004 0.00001 -0.00000 -0.00003 -0.00004 -0.00006 -0.00002 -0.00026 -0.00003 -0.00001 0.00016 0.00006 0.00001 0.00005 -0.00000 0.00015 -0.00015 -0.00010 -0.00011 -0.00004 0.00000 -0.00003 -0.00012 0.00002 0.00001 -0.00009 -0.00009 -0.00006 -0.00021 0.00004 0.00010 0.00011 -0.00003 -0.00001 0.00009 0.00007 -0.00006 0.00012 -0.00009 -0.00013 -0.00013 0.00003 0.00001 0.00008 0.00009 -0.00008 -0.00002 -0.00021 -0.00007 0.00017 0.00009 0.00005 -0.00004 -0.00011 0.00017 0.00013 -0.00000 -0.00014 0.00019 -0.00015 0.00017 0.00010 -0.00028 -0.00004 0.00015 0.00025 -0.00019 -0.00018 -0.00001 -0.00002 0.00006 0.00004 -0.00000 0.00003 0.00007 -0.00001 0.00001 0.00005 -0.00003 -0.00005 -0.00001 -0.00009 0.00007 0.00018 -0.00013 -0.00002 -0.00002 0.00009 0.00002 0.00002 0.00000 0.00026 0.00026 0.00024 0.00011 0.00011 0.00009 -0.00000 -0.00007 0.00007 -0.00022 -0.00029 -0.00015 -0.00007 -0.00015 -0.00000 -0.00006 0.00010 0.00007 -0.00007 0.00009 0.00005 -0.00008 0.00008 0.00004 0.00014 0.00006 -0.00004 0.00020 0.00012 0.00002 -0.00002 -0.00011 -0.00020 -0.00030 -0.00044 -0.00032 -0.00045 -0.00005 -0.00018 -0.00012 -0.00006 -0.00008 -0.00029 -0.00023 -0.00024 -0.00023 -0.00017 -0.00019 -0.00000 0.00014 -0.00006 0.00008 0.00017 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00026 -0.00003 -0.00001 0.00016 0.00006 0.00001 0.00005 -0.00000 0.00015 -0.00015 -0.00010 -0.00011 -0.00004 0.00000 -0.00003 -0.00012 0.00002 0.00001 -0.00009 -0.00009 -0.00006 -0.00021 0.00004 0.00010 0.00011 -0.00003 -0.00001 0.00009 0.00007 -0.00006 0.00012 -0.00009 -0.00013 -0.00013 0.00003 0.00001 0.00008 0.00009 -0.00008 -0.00002 -0.00021 -0.00007 0.00017 0.00009 0.00005 -0.00004 -0.00011 0.00017 0.00013 -0.00000 -0.00014 0.00019 -0.00015 0.00017 0.00010 -0.00028 -0.00004 0.00015 0.00025 -0.00019 -0.00018 -0.00001 -0.00002 0.00006 0.00004 -0.00000 0.00003 0.00007 -0.00001 0.00001 0.00005 -0.00003 -0.00005 -0.00001 -0.00009 0.00007 0.00018 -0.00013 -0.00002 -0.00002 0.00009 0.00002 0.00002 0.00000 0.00026 0.00026 0.00024 0.00011 0.00011 0.00009 -0.00000 -0.00007 0.00007 -0.00022 -0.00029 -0.00015 -0.00007 -0.00015 -0.00000 -0.00006 0.00010 0.00007 -0.00007 0.00009 0.00005 -0.00008 0.00008 0.00004 0.00014 0.00006 -0.00004 0.00020 0.00012 0.00002 -0.00002 -0.00011 -0.00020 -0.00030 -0.00044 -0.00032 -0.00045 -0.00005 -0.00018 -0.00012 -0.00006 -0.00008 -0.00029 -0.00023 -0.00024 -0.00023 -0.00017 -0.00019 -0.00000 0.00014 -0.00006 0.00008 0.00017 0.00031 2.98476 2.06430 2.06520 2.72298 2.88531 2.88481 2.07336 2.88499 2.06808 2.06936 2.06425 2.06536 2.98430 2.72323 2.06804 2.06888 2.06924 2.06769 2.98460 2.06507 2.06423 2.72294 1.95169 1.94432 1.82367 1.92183 1.90363 1.91596 1.90503 1.91635 1.90504 1.91622 1.90524 1.91582 1.88374 1.88878 1.90872 1.95206 1.93757 1.89208 1.92138 1.95115 1.90315 1.94535 1.91616 1.82392 1.88354 1.95266 1.93684 1.88944 1.90827 1.89222 1.93833 1.95174 1.88391 1.89220 1.90764 1.88909 1.94435 1.95213 1.82360 1.92152 1.91567 1.90384 2.00063 2.00006 1.99924 -1.86365 0.25193 2.30981 2.26062 -1.90698 0.15090 0.19302 2.30861 -1.91670 -1.29998 1.06381 0.78932 -3.13007 2.89639 -1.02300 0.92318 -1.15255 3.01479 3.02448 0.94874 -1.16710 -1.15790 3.04955 0.93371 -1.15896 3.04746 0.93154 3.02285 0.94609 -1.16983 0.92200 -1.15477 3.01249 3.01377 -1.15311 0.92292 0.93282 3.04912 -1.15803 -1.16828 0.94802 3.02406 -1.86149 0.25507 2.31324 2.26300 -1.90362 0.15454 0.19448 2.31105 -1.91397 -3.13219 0.78683 -1.02584 2.89318 1.06242 -1.30174 2.26031 -1.86402 0.19308 0.15020 2.30905 -1.91703 -1.90740 0.25146 2.30856 -1.30080 1.06363 2.89573 -1.02303 0.78909 -3.12967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000057 0.000605 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.581485e-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 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 1.5795 1.0925 1.0929 1.4409 1.5268 1.5265 1.0972 1.5266 1.0944 1.095 1.0924 1.093 1.5793 1.4411 1.0944 1.0948 1.0951 1.0942 1.5794 1.0928 1.0924 1.4409 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003 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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 18 111.8354 111.3993 104.483 110.1063 109.0718 109.777 109.1454 109.7946 109.1537 109.7845 109.1676 109.7761 107.9378 108.2176 109.3614 111.8402 111.0095 108.4128 110.0885 111.8049 109.0466 111.4506 109.7828 104.5 107.9212 111.8855 110.9633 108.2493 109.3359 108.4245 111.0472 111.8352 107.9306 108.4091 109.3159 108.2396 111.3947 111.8348 104.4956 110.1051 109.76 109.0831 114.6243 114.5923 114.548 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 4 4 5 5 5 21 21 21 3 3 4 4 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 10 10 11 11 2 2 2 16 16 16 17 17 17 15 15 19 19 20 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 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 8 18 8 18 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 1 18 1 18 19 20 21 19 20 21 19 20 21 1 8 1 8 1 -106.7812 14.4306 132.3426 129.5236 -109.2645 8.6475 11.0623 132.2742 -109.8138 -74.4876 60.9414 45.2324 -179.3386 165.9522 -58.6188 52.8933 -66.0373 172.7349 173.2747 54.3441 -66.8837 -66.3491 174.7202 53.4925 -66.4032 174.611 53.3695 173.2093 54.2235 -67.0181 52.8307 -66.1551 172.6033 172.6796 -66.0745 52.8757 53.4509 174.6968 -66.353 -66.9329 54.313 173.2632 -106.6638 14.6111 132.541 129.6486 -109.0765 8.8534 11.1444 132.4193 -109.6508 -179.4438 45.1072 -58.758 165.793 60.875 -74.574 129.513 -106.7971 11.0669 8.6223 132.3121 -109.8239 -109.2725 14.4173 132.2814 -74.53 60.9334 165.9166 -58.62 45.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 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2.98231 2.98243 3.02232 3.23590 3.25669 3.25680 3.32405 3.33970 3.33988 3.35530 3.40618 3.40641 3.44165 3.46596 3.46842 3.46851 4.28134 4.40462 4.40475 4.54125 4.60021 4.77700 4.77727 5.02626 2-A. 0.0755 0.0150 -1.2828 1.2851 -38.8344 -38.8351 -41.7198 0.0006 0.1630 0.0267 0.9620 0.9613 -1.9234 0.0006 0.1630 0.0267 0.5623 0.5302 -0.1808 0.5880 -0.3298 -4.9840 -0.5591 -0.0862 -4.9908 -0.0061 -302.0658 -302.7311 -321.9489 0.0540 -3.0346 -0.0835 -0.0046 1.4476 0.2404 -101.2378 -99.3645 -98.6287 -0.0486 2.6716 0.0286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; 0.000000 2.512198 0.000000 1.579481 1.526755 0.000000 1.092520 3.165619 2.229801 0.000000 1.092873 3.319840 2.224583 1.791330 0.000000 2.184768 2.184451 1.094380 2.342348 2.863222 0.000000 2.200108 2.174553 1.094976 3.004010 2.346394 1.775851 0.000000 2.425595 2.511604 2.986541 2.574762 3.346875 3.501426 3.910088 0.000000 3.352262 3.163758 3.904983 3.591585 4.140407 4.518056 4.730681 1.092432 0.000000 2.681618 3.320607 3.478552 2.366271 3.597217 3.736965 4.478503 1.092995 1.791165 0.000000 2.835936 1.526542 2.487985 3.067184 3.871032 2.801542 3.450418 1.579286 2.229179 2.225148 0.000000 3.873100 2.184808 3.458034 4.132312 4.870904 3.779120 4.319951 2.184997 2.342501 2.862939 1.094360 0.000000 3.093035 2.173668 2.686493 2.985017 4.177305 2.552961 3.734862 2.199490 3.003986 2.346888 1.094820 1.775838 0.000000 3.477388 1.097171 2.160860 4.058975 4.232048 2.487993 2.555418 3.476733 4.056853 4.232909 2.160545 2.487600 2.555226 0.000000 2.986616 1.526642 2.488194 3.905970 3.476842 3.457933 2.688511 2.835138 3.064632 3.870940 2.488235 2.803453 3.449990 2.160525 0.000000 3.910174 2.174987 3.450935 4.731949 4.476745 4.320068 3.737074 3.093970 2.983831 4.178569 2.688928 2.557439 3.737218 2.555960 1.095058 0.000000 3.501429 2.184126 2.801870 4.518675 3.734990 3.779700 2.555250 3.871724 4.129541 4.870223 3.457673 3.780812 4.318622 2.487233 1.094166 1.775702 0.000000 2.425040 2.511908 2.835717 3.352156 2.679745 3.872336 3.095010 2.424560 2.572107 3.346025 2.986575 3.502982 3.908968 3.476980 1.579377 2.199487 2.184809 0.000000 3.346209 3.319439 3.870715 4.140187 3.595450 4.869816 4.179264 2.678792 2.361449 3.594026 3.476665 3.736538 4.475844 4.231555 2.224406 2.345379 2.863217 1.092837 0.000000 2.574015 3.165369 3.067129 3.590793 2.363923 4.132181 2.987244 3.351870 3.589100 4.140468 3.905897 4.520086 4.730442 4.058533 2.229603 3.003267 2.342481 1.092391 1.791183 0.000000 1.440946 2.426319 2.389452 2.073335 2.082397 3.191504 3.048592 1.441091 2.073078 2.082688 2.389679 3.192836 3.047157 3.523491 2.389571 3.048360 3.191669 1.440947 2.082159 2.073379 0.000000 C7H13N(1+,2) 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 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.3944,-.0884,.8202;-.0017,-.0416,-1.27;-1.4362,.0383,-.7536;-1.7563,-1.0619,1.1593;-1.9635,.7119,1.2999;-2.056,-.7739,-1.1459;-1.9,.9913,-1.0289;.7991,-1.1232,.8506;1.8329,-.9333,1.1483;.4077,-1.9918,1.3862;.6617,-1.2986,-.7129;1.6619,-1.451,-1.1299;.0587,-2.1871,-.9263;-.003,-.0774,-2.3666;.7712,1.1859,-.7942;1.8355,1.0989,-1.0365;.3886,2.1072,-1.2438;.5989,1.2918,.7722;1.5635,1.4094,1.2723;-.0715,2.1073,1.053;.0014,.0377,1.155; 2.5351081 2.4776902 2.4772492 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 21 MxSgA2= 21. 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. One-electron integral symmetry used in STVInt NBasis= 217 RedAO= T EigKep= 2.80D-05 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 21 MxSgA2= 21. 1 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02204 -0.00570 0.01284 0.00302 0.00910 0.00261 0.00001 -0.02203 0.00302 0.00910 0.01283 0.00260 0.00000 0.00980 0.01282 -0.00001 0.00262 -0.02204 0.00914 0.00299 0.20622 -24.77840 -6.40314 14.42924 13.49874 40.68345 11.64479 0.03107 -24.76605 13.48607 40.66847 14.42106 11.63696 0.00706 43.79431 14.41173 -0.04129 11.69121 -24.77730 40.87507 13.36792 66.63045 -8.84155 -2.28480 5.14871 4.81669 14.51687 4.15515 0.01109 -8.83714 4.81217 14.51152 5.14579 4.15236 0.00252 15.62690 5.14246 -0.01473 4.17172 -8.84116 14.58524 4.77001 23.77540 -8.26519 -2.13586 4.81308 4.50269 13.57054 3.88429 0.01037 -8.26106 4.49847 13.56554 4.81035 3.88167 0.00235 14.60821 4.80724 -0.01377 3.89977 -8.26482 13.63446 4.45906 22.22552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.021816 -0.011612 -0.059403 -0.003104 0.019642 -0.007222 0.002861 -0.017329 0.017953 -0.003148 -0.059076 0.009212 -0.007960 -0.004362 -0.061732 0.006004 -0.001439 -0.038754 -0.002082 -0.002228 -0.789808 -0.033144 -0.011727 -0.063593 0.011523 -0.009758 0.007263 -0.003093 -0.031607 -0.009471 0.012663 -0.060520 -0.007997 0.008903 -0.004405 -0.057856 -0.004928 0.001345 -0.013880 0.011683 0.010644 -0.797338 0.054960 0.023339 0.122996 -0.008419 -0.009884 -0.000041 0.000232 0.048937 -0.008481 -0.009515 0.119595 -0.001214 -0.000942 0.008767 0.119587 -0.001075 0.000094 0.052634 -0.009601 -0.008416 1.587146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.010069 0.000016 -0.002107 -0.011606 0.000660 -0.005139 0.007676 0.012740 -0.000469 0.012189 0.004581 -0.003173 -0.000625 0.000007 -0.002194 -0.007039 0.008319 -0.002564 -0.012847 0.012057 0.001253 0.022128 -0.001996 0.008609 0.000757 -0.000611 0.003813 0.007061 -0.029957 0.000806 0.001575 -0.017336 -0.006847 -0.002129 -0.000754 -0.022375 -0.004783 0.003124 -0.005572 0.001524 0.000609 -0.136029 -0.016243 -0.000327 0.000927 -0.000958 -0.000028 -0.006290 0.002368 -0.015564 -0.000279 0.002915 -0.019218 -0.000906 -0.006819 -0.000120 0.013247 0.004471 0.007211 0.029620 -0.002505 0.001602 -0.022075 0.4571 0.8882 0.0458 0.8491 -0.4205 -0.3197 0.2647 -0.1851 0.9464 -0.0392 -0.0252 0.0643 -5.255 -3.377 8.632 -1.875 -1.205 3.08 -1.753 -1.126 2.879 1 C 13 0.4484 0.8932 0.0338 0.892 -0.4496 0.0466 -0.0568 -0.0093 0.9983 -0.0117 -0.0117 0.0235 -1.574 -1.573 3.147 -0.562 -0.561 1.123 -0.525 -0.525 1.05 2 C 13 0.4109 0.9114 -0.0234 0.9105 -0.4115 -0.041 0.047 0.0044 0.9989 -0.0646 -0.0588 0.1234 -8.664 -7.896 16.56 -3.092 -2.817 5.909 -2.89 -2.634 5.524 3 C 13 0.8646 0.468 -0.1829 0.1386 0.1277 0.9821 -0.4829 0.8745 -0.0456 -0.0095 -0.0084 0.018 -5.093 -4.501 9.594 -1.817 -1.606 3.424 -1.699 -1.501 3.2 4 H 1 0.0179 0.1175 0.9929 -0.0247 0.9928 -0.117 0.9995 0.0224 -0.0207 -0.0099 -0.0098 0.0197 -5.281 -5.213 10.495 -1.884 -1.86 3.745 -1.762 -1.739 3.501 5 H 1 0.9466 0.1963 -0.256 0.1141 0.5385 0.8349 -0.3017 0.8194 -0.4873 -0.0093 -0.0036 0.0129 -4.972 -1.909 6.881 -1.774 -0.681 2.455 -1.658 -0.637 2.295 6 H 1 -0.6388 0.7054 0.3072 -0.2258 -0.5535 0.8016 0.7355 0.4427 0.5129 -0.009 -0.0034 0.0124 -4.809 -1.81 6.618 -1.716 -0.646 2.362 -1.604 -0.604 2.208 7 H 1 -0.5394 0.8413 -0.0348 0.759 0.5037 0.4126 -0.3647 -0.1962 0.9102 -0.0391 -0.0252 0.0643 -5.251 -3.376 8.628 -1.874 -1.205 3.079 -1.752 -1.126 2.878 8 C 13 0.0093 0.9691 0.2465 -0.034 -0.246 0.9687 0.9994 -0.0174 0.0306 -0.0095 -0.0084 0.018 -5.094 -4.502 9.596 -1.818 -1.607 3.424 -1.699 -1.502 3.201 9 H 1 0.0053 -0.131 0.9914 0.8803 -0.4697 -0.0668 0.4743 0.8731 0.1128 -0.0099 -0.0098 0.0197 -5.278 -5.213 10.491 -1.883 -1.86 3.743 -1.76 -1.739 3.499 10 H 1 -0.5864 0.8095 0.0293 0.8042 0.5776 0.1404 -0.0967 -0.1059 0.9897 -0.0645 -0.0588 0.1233 -8.66 -7.892 16.552 -3.09 -2.816 5.906 -2.889 -2.632 5.521 11 C 13 0.2782 0.8999 0.3357 0.3452 -0.4198 0.8394 0.8963 -0.1176 -0.4275 -0.0093 -0.0036 0.0129 -4.97 -1.909 6.879 -1.774 -0.681 2.455 -1.658 -0.637 2.295 12 H 1 0.9026 0.1803 0.3908 -0.4299 0.4211 0.7987 0.0206 0.8889 -0.4576 -0.009 -0.0034 0.0124 -4.806 -1.81 6.616 -1.715 -0.646 2.361 -1.603 -0.604 2.207 13 H 1 0.2299 0.973 0.022 0.9715 -0.2307 0.0535 -0.0571 -0.0091 0.9983 -0.0044 -0.0044 0.0088 -2.351 -2.35 4.701 -0.839 -0.839 1.677 -0.784 -0.784 1.568 14 H 1 0.9884 0.1012 0.1129 -0.0919 0.9921 -0.0852 -0.1206 0.0738 0.99 -0.0645 -0.0588 0.1233 -8.657 -7.889 16.546 -3.089 -2.815 5.904 -2.888 -2.632 5.519 15 C 13 0.3205 0.8947 -0.3112 0.5155 0.1109 0.8497 0.7947 -0.4327 -0.4257 -0.009 -0.0034 0.0124 -4.804 -1.811 6.615 -1.714 -0.646 2.36 -1.603 -0.604 2.207 16 H 1 -0.6158 0.7107 -0.3402 -0.5991 -0.1419 0.788 0.5118 0.6891 0.5131 -0.0093 -0.0036 0.0129 -4.97 -1.909 6.879 -1.773 -0.681 2.455 -1.658 -0.637 2.295 17 H 1 0.9978 0.0487 0.0449 -0.0294 0.9334 -0.3576 -0.0593 0.3555 0.9328 -0.0391 -0.0251 0.0643 -5.251 -3.374 8.625 -1.874 -1.204 3.078 -1.752 -1.126 2.877 18 C 13 -0.1924 -6.0E-4 0.9813 0.8377 0.5208 0.1645 -0.5112 0.8537 -0.0997 -0.0099 -0.0098 0.0197 -5.281 -5.213 10.494 -1.884 -1.86 3.745 -1.762 -1.739 3.501 19 H 1 0.8138 -0.5083 0.2816 -0.2735 0.0924 0.9574 0.5127 0.8562 0.0638 -0.0095 -0.0084 0.018 -5.094 -4.501 9.595 -1.818 -1.606 3.424 -1.699 -1.501 3.2 20 H 1 2.96904677e-02 5.90403055e-03 -5.04691048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 7 0.000019077 -0.000031086 -0.000041715 0.000083308 -0.000067639 0.000030723 -0.000063321 0.000068790 0.000064892 -0.000007960 -0.000013350 -0.000029084 0.000044797 -0.000048146 -0.000003228 -0.000002136 0.000033032 0.000005755 -0.000003496 0.000031867 -0.000017518 -0.000017775 0.000072808 -0.000029222 -0.000014724 -0.000042373 0.000039930 -0.000035133 0.000013743 -0.000025520 0.000051428 0.000062069 0.000012928 -0.000043744 -0.000025025 -0.000020001 -0.000015406 -0.000011288 0.000024458 0.000000269 -0.000003180 0.000017857 -0.000007569 0.000001012 -0.000032470 0.000053929 -0.000029337 0.000000789 -0.000035538 0.000025966 -0.000010462 -0.000008332 -0.000004977 -0.000016471 0.000009947 0.000016040 -0.000008618 -0.000036493 -0.000047037 0.000094622 0.000028872 -0.000001887 -0.000057644 0.000094622 0.000036471 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 0.7550 open 1 1 1 -328.876211774718 -328.876212927609 -0.000001152891 -328.876212945706 -0.000000018096 -328.876212956381 -0.000000010675 -328.876212957560 -0.000000001179 -328.876212957627 -0.000000000066 -328.876212957653 -0.000000000026 -328.876212957658 -0.000000000006 -328.876212958 8 0.7550 3.252335415167e+02 -1.590371197175e+03 5.151630333766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572764320 LenY= 1572716790 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02205 -0.00571 0.01284 0.00301 0.00911 0.00261 0.00000 -0.02203 0.00299 0.00914 0.01279 0.00262 -0.00001 0.00982 0.01280 -0.00000 0.00261 -0.02205 0.00912 0.00301 0.20634 -24.78283 -6.42078 14.43928 13.46300 40.71657 11.68551 0.02084 -24.76430 13.35997 40.85269 14.38006 11.71123 -0.03975 43.90311 14.38633 -0.01297 11.65983 -24.78781 40.78579 13.45974 66.66996 -8.84313 -2.29110 5.15229 4.80393 14.52869 4.16968 0.00744 -8.83652 4.76717 14.57726 5.13116 4.17886 -0.01418 15.66572 5.13340 -0.00463 4.16052 -8.84491 14.55338 4.80277 23.78950 -8.26666 -2.14174 4.81642 4.49077 13.58159 3.89787 0.00695 -8.26048 4.45641 13.62699 4.79667 3.90645 -0.01326 14.64450 4.79876 -0.00433 3.88930 -8.26832 13.60467 4.48968 22.23871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.013378 -0.011739 -0.057366 0.007954 0.014211 -0.000429 -0.003260 -0.031014 0.013834 -0.009553 -0.063008 0.008114 -0.004611 -0.004408 -0.061680 0.008795 -0.007127 -0.034305 0.009928 -0.009055 -0.797280 -0.038751 -0.011701 -0.064505 0.000533 -0.004444 0.001086 0.003568 -0.019777 -0.005330 0.019090 -0.056782 -0.007498 0.005656 -0.004395 -0.060197 -0.008365 0.007025 -0.019951 -0.000131 0.017460 -0.794702 0.052128 0.023440 0.121871 -0.008487 -0.009767 -0.000658 -0.000309 0.050791 -0.008504 -0.009537 0.119789 -0.000615 -0.001045 0.008803 0.121877 -0.000430 0.000102 0.054256 -0.009797 -0.008405 1.591981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.002881 0.000004 -0.000328 0.013230 -0.011310 0.009030 -0.007587 -0.012527 -0.009816 -0.002522 -0.002373 -0.004087 0.007018 0.000001 0.002737 0.000575 -0.004966 0.009656 0.013785 -0.003393 0.000128 0.030285 0.000059 0.016484 0.000253 -0.001729 0.006039 0.005679 -0.017117 -0.000269 0.000266 0.001094 -0.006346 0.001003 0.000012 -0.016716 -0.006674 0.000311 -0.012795 0.001409 -0.000058 0.003931 0.005865 0.001159 -0.003981 -0.000103 0.000828 0.003756 -0.004669 0.027099 0.000428 -0.003238 0.024896 0.003820 0.006749 0.000432 -0.002949 -0.002171 -0.007631 -0.025260 0.000962 -0.001566 0.077971 -0.0592 0.9973 -0.0444 0.9294 0.0388 -0.3669 0.3642 0.063 0.9292 -0.0392 -0.0252 0.0644 -5.258 -3.383 8.641 -1.876 -1.207 3.083 -1.754 -1.129 2.882 1 C 13 -0.5996 0.7999 -0.0254 0.8003 0.5993 -0.0211 0.0017 0.0329 0.9995 -0.0117 -0.0117 0.0235 -1.576 -1.575 3.151 -0.562 -0.562 1.124 -0.526 -0.525 1.051 2 C 13 -0.0042 0.9998 0.0217 0.9959 0.0062 -0.0907 0.0908 -0.0212 0.9956 -0.0646 -0.0589 0.1235 -8.667 -7.9 16.567 -3.093 -2.819 5.912 -2.891 -2.635 5.526 3 C 13 -0.5908 0.7774 0.216 0.1264 -0.1753 0.9764 0.7969 0.6041 0.0053 -0.0095 -0.0084 0.018 -5.095 -4.501 9.596 -1.818 -1.606 3.424 -1.699 -1.501 3.201 4 H 1 0.0172 -0.1152 0.9932 0.4302 0.8976 0.0966 0.9026 -0.4256 -0.065 -0.0099 -0.0098 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2.96318 2.96348 2.97526 2.97544 3.01802 3.23535 3.25421 3.25436 3.32138 3.34088 3.34117 3.35349 3.40589 3.40626 3.44328 3.46733 3.47263 3.47269 4.26443 4.40369 4.40373 4.53519 4.59876 4.77533 4.77538 5.01771 -14.54415 -10.33680 -10.33678 -10.33673 -10.29716 -10.29529 -10.29527 -10.29522 -1.03941 -0.85132 -0.81677 -0.81672 -0.68367 -0.68365 -0.66216 -0.56908 -0.55605 -0.55603 -0.52926 -0.47001 -0.46991 -0.45982 -0.43960 -0.43956 -0.41655 -0.41650 -0.39466 -0.37690 -0.35911 -0.35907 -0.18076 -0.02567 -0.01359 -0.01121 -0.01120 0.00725 0.00726 0.01033 0.01782 0.01783 0.03324 0.05725 0.05725 0.05885 0.06146 0.06579 0.06582 0.09426 0.10097 0.10241 0.10245 0.11293 0.11295 0.11365 0.12402 0.12408 0.13647 0.14926 0.14929 0.16340 0.16344 0.17269 0.18659 0.18886 0.18888 0.20574 0.20997 0.21004 0.22449 0.23938 0.23943 0.26127 0.26141 0.26239 0.26767 0.30350 0.31645 0.31650 0.32697 0.33820 0.33827 0.36867 0.36872 0.38988 0.44361 0.56678 0.56681 0.61239 0.61251 0.61503 0.63615 0.64385 0.64399 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-2.33865766e-04 1.65211145e-02 5.04094731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 0.0420 1.2813 1.2820 -38.8316 -38.8367 -41.7254 0.0001 -0.0023 -0.0945 0.9663 0.9612 -1.9275 0.0001 -0.0023 -0.0945 -0.2482 0.9069 0.1377 0.2664 -0.2450 5.0211 -0.0170 -0.3270 4.9798 -0.0060 -302.7773 -303.0292 -322.0730 -0.0112 -0.8436 0.0704 -2.4784 -0.0334 -0.8657 -100.7177 -99.1348 -98.7842 2.7076 0.8437 -0.0712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -328.876213 0.754974 0. 0.75002 6.62E-9 7.487E-5 0.7108578,0.7171114,-1.4279692,-0.0017568,-0.1244492,-0.0188283 C01 [X(C7H13N1)] -0.029798 -0.0042234 -0.5034667 -0.000002082 -0.000073812 0.000066349 0.000023626 -0.000080275 0.000065853 0.000054735 0.000190895 0.000064895 -0.000028926 -0.000099872 0.000029161 -0.000122930 0.000056613 -0.000145916 -0.000000605 -0.000065376 -0.000003116 -0.000013424 0.000025957 -0.000126746 -0.000074088 0.000148375 -0.000054919 0.000063748 0.000134981 -0.000064561 0.000002647 0.000044706 0.000028052 0.000020578 -0.000004035 -0.000061388 -0.000031482 -0.000015881 -0.000002824 0.000058835 0.000158676 0.000010645 -0.000028088 0.000029560 -0.000008582 0.000039021 -0.000041298 0.000021768 -0.000014902 0.000048812 0.000002727 -0.000071187 -0.000082260 0.000035524 -0.000063849 -0.000001494 0.000020053 0.000047690 -0.000166269 -0.000082502 0.000105207 -0.000148438 0.000087429 0.000035475 -0.000059563 0.000118097 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C7H13N)] UM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06/6-31+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 2 3 3 8 8 8 8 11 11 15 15 15 18 18 18 3 4 5 21 3 11 14 15 6 7 9 10 11 21 12 13 16 17 18 19 20 21 1.5795 1.0925 1.0929 1.4409 1.5268 1.5265 1.0972 1.5266 1.0944 1.095 1.0924 1.093 1.5793 1.4411 1.0944 1.0948 1.0951 1.0942 1.5794 1.0928 1.0924 1.4409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 3 4 4 5 3 3 3 11 11 14 1 1 1 2 2 6 9 9 9 10 10 11 2 2 2 8 8 12 2 2 2 16 16 17 15 15 15 19 19 20 1 1 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 4 5 21 5 21 21 11 14 15 14 15 15 2 6 7 6 7 7 10 11 21 11 21 21 8 12 13 12 13 13 16 17 18 17 18 18 19 20 21 20 21 21 8 18 18 111.8354 111.3993 104.483 110.1063 109.0718 109.777 109.1454 109.7946 109.1537 109.7845 109.1676 109.7761 107.9378 108.2176 109.3614 111.8402 111.0095 108.4128 110.0885 111.8049 109.0466 111.4506 109.7828 104.5 107.9212 111.8855 110.9633 108.2493 109.3359 108.4245 111.0472 111.8352 107.9306 108.4091 109.3159 108.2396 111.3947 111.8348 104.4956 110.1051 109.76 109.0831 114.6243 114.5923 114.548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 5 5 5 21 21 21 3 3 4 4 5 5 11 11 11 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 14 14 14 9 9 9 10 10 10 21 21 21 9 9 10 10 11 11 2 2 2 16 16 16 17 17 17 15 15 19 19 20 20 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 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 3 3 3 3 3 3 3 3 3 21 21 21 21 21 21 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 2 6 7 2 6 7 2 6 7 8 18 8 18 8 18 1 6 7 1 6 7 1 6 7 8 12 13 8 12 13 8 12 13 16 17 18 16 17 18 16 17 18 2 12 13 2 12 13 2 12 13 1 18 1 18 1 18 19 20 21 19 20 21 19 20 21 1 8 1 8 1 8 -106.7812 14.4306 132.3426 129.5236 -109.2645 8.6475 11.0623 132.2742 -109.8138 -74.4876 60.9414 45.2324 -179.3386 165.9522 -58.6188 52.8933 -66.0373 172.7349 173.2747 54.3441 -66.8837 -66.3491 174.7202 53.4925 -66.4032 174.611 53.3695 173.2093 54.2235 -67.0181 52.8307 -66.1551 172.6033 172.6796 -66.0745 52.8757 53.4509 174.6968 -66.353 -66.9329 54.313 173.2632 -106.6638 14.6111 132.541 129.6486 -109.0765 8.8534 11.1444 132.4193 -109.6508 -179.4438 45.1072 -58.758 165.793 60.875 -74.574 129.513 -106.7971 11.0669 8.6223 132.3121 -109.8239 -109.2725 14.4173 132.2814 -74.53 60.9334 165.9166 -58.62 45.2017 -179.3349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00095 0.00505 0.00510 0.02099 0.02108 0.02403 0.02908 0.02934 0.03626 0.03747 0.03753 0.03758 0.04141 0.04254 0.04262 0.04811 0.04825 0.05320 0.05486 0.05489 0.05985 0.06509 0.06554 0.06568 0.06946 0.07194 0.07225 0.08034 0.09075 0.09475 0.09525 0.11393 0.11457 0.16688 0.16777 0.19559 0.19577 0.23777 0.23806 0.24257 0.26630 0.29581 0.29601 0.32695 0.33648 0.33924 0.33986 0.34008 0.34184 0.34224 0.34306 0.34415 0.34557 0.34582 0.34778 0.34799 0.35008 Angle between quadratic step and forces= 77.14 degrees. 1 2 3 0.00969048 0.00005702 0.00000000 0.00004726 0.00001241 0.00001241 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.98479 2.06456 2.06523 2.72299 2.88515 2.88475 2.07335 2.88493 2.06808 2.06921 2.06440 2.06546 2.98442 2.72327 2.06804 2.06891 2.06936 2.06767 2.98459 2.06516 2.06432 2.72300 1.95190 1.94428 1.82357 1.92172 1.90366 1.91597 1.90495 1.91628 1.90509 1.91610 1.90533 1.91595 1.88387 1.88875 1.90872 1.95198 1.93748 1.89216 1.92141 1.95136 1.90322 1.94518 1.91607 1.82387 1.88358 1.95277 1.93667 1.88931 1.90827 1.89236 1.93814 1.95189 1.88375 1.89210 1.90792 1.88914 1.94420 1.95188 1.82379 1.92170 1.91567 1.90386 2.00057 2.00001 1.99924 -1.86368 0.25186 2.30981 2.26061 -1.90703 0.15093 0.19307 2.30862 -1.91661 -1.30005 1.06363 0.78945 -3.13005 2.89641 -1.02309 0.92316 -1.15257 3.01479 3.02421 0.94848 -1.16734 -1.15801 3.04944 0.93362 -1.15895 3.04754 0.93147 3.02307 0.94638 -1.16969 0.92207 -1.15462 3.01250 3.01383 -1.15322 0.92286 0.93289 3.04904 -1.15808 -1.16820 0.94794 3.02401 -1.86164 0.25501 2.31328 2.26279 -1.90374 0.15452 0.19451 2.31115 -1.91377 -3.13189 0.78727 -1.02552 2.89363 1.06247 -1.30156 2.26043 -1.86396 0.19315 0.15049 2.30928 -1.91679 -1.90716 0.25163 2.30875 -1.30079 1.06349 2.89579 -1.02311 0.78892 -3.12998 -0.00006 -0.00009 0.00012 0.00006 0.00003 0.00013 -0.00001 0.00010 -0.00005 -0.00005 0.00000 0.00002 0.00000 0.00016 -0.00001 0.00013 -0.00004 0.00012 0.00003 0.00014 -0.00004 0.00028 -0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00009 0.00001 0.00004 0.00001 0.00006 -0.00003 0.00003 0.00004 -0.00011 -0.00003 0.00006 0.00001 -0.00004 -0.00000 0.00001 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00002 -0.00001 -0.00004 0.00004 -0.00007 -0.00008 -0.00006 0.00007 0.00011 -0.00011 0.00005 0.00009 -0.00000 0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00003 -0.00003 -0.00006 -0.00004 0.00002 -0.00006 0.00000 -0.00012 -0.00006 0.00008 0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00006 -0.00006 -0.00008 0.00000 0.00001 -0.00002 -0.00006 -0.00005 -0.00007 0.00007 0.00002 0.00007 0.00002 0.00008 0.00003 0.00002 -0.00008 -0.00003 0.00005 -0.00006 -0.00001 0.00005 -0.00005 -0.00000 0.00004 0.00001 -0.00000 -0.00003 -0.00004 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00025 0.00027 -0.00004 0.00004 0.00013 0.00004 -0.00014 -0.00017 -0.00018 0.00001 -0.00010 0.00119 -0.00015 -0.00001 0.00022 -0.00015 0.00033 0.00055 0.00034 -0.00013 0.00033 -0.00095 0.00155 0.00027 -0.00095 -0.00059 0.00074 0.00115 -0.00083 0.00062 -0.00069 0.00006 -0.00029 0.00087 0.00090 -0.00176 -0.00060 0.00039 0.00017 -0.00049 0.00027 0.00185 -0.00094 -0.00093 0.00032 0.00107 -0.00208 0.00142 0.00047 -0.00105 0.00014 0.00006 -0.00054 0.00035 0.00024 -0.00041 0.00031 0.00075 -0.00158 0.00079 -0.00100 0.00027 0.00090 -0.00168 0.00122 0.00238 -0.01085 -0.01055 -0.01081 -0.01006 -0.00975 -0.01002 -0.01188 -0.01158 -0.01184 0.00451 0.00773 0.00325 0.00646 0.00217 0.00538 0.00742 0.00611 0.00603 0.00677 0.00547 0.00539 0.00629 0.00499 0.00491 0.01051 0.01047 0.01073 0.01124 0.01120 0.01146 0.01198 0.01194 0.01220 0.00827 0.00825 0.00852 0.00647 0.00645 0.00672 0.00746 0.00743 0.00771 -0.01995 -0.02155 -0.02170 -0.01882 -0.02042 -0.02057 -0.01743 -0.01903 -0.01918 0.01454 0.01185 0.01452 0.01184 0.01314 0.01045 -0.01199 -0.01389 -0.01315 -0.01202 -0.01393 -0.01319 -0.01226 -0.01416 -0.01342 0.00738 0.00876 0.00592 0.00730 0.00642 0.00780 0.00016 -0.00025 0.00027 -0.00004 0.00004 0.00013 0.00004 -0.00015 -0.00017 -0.00018 0.00001 -0.00010 0.00120 -0.00015 -0.00001 0.00022 -0.00015 0.00033 0.00054 0.00034 -0.00013 0.00033 -0.00095 0.00157 0.00023 -0.00096 -0.00058 0.00075 0.00114 -0.00083 0.00062 -0.00068 0.00005 -0.00028 0.00083 0.00091 -0.00175 -0.00059 0.00040 0.00017 -0.00049 0.00028 0.00187 -0.00092 -0.00091 0.00026 0.00102 -0.00206 0.00144 0.00049 -0.00104 0.00013 0.00007 -0.00053 0.00031 0.00024 -0.00040 0.00032 0.00076 -0.00156 0.00075 -0.00100 0.00028 0.00091 -0.00170 0.00122 0.00238 -0.01085 -0.01055 -0.01081 -0.01006 -0.00976 -0.01002 -0.01188 -0.01158 -0.01184 0.00453 0.00773 0.00326 0.00646 0.00218 0.00538 0.00740 0.00610 0.00602 0.00677 0.00547 0.00539 0.00630 0.00500 0.00492 0.01052 0.01048 0.01073 0.01124 0.01121 0.01146 0.01197 0.01194 0.01219 0.00826 0.00824 0.00852 0.00648 0.00646 0.00674 0.00746 0.00744 0.00772 -0.01995 -0.02155 -0.02169 -0.01883 -0.02043 -0.02057 -0.01743 -0.01903 -0.01917 0.01453 0.01185 0.01452 0.01185 0.01313 0.01046 -0.01199 -0.01389 -0.01315 -0.01202 -0.01392 -0.01318 -0.01226 -0.01416 -0.01342 0.00738 0.00875 0.00593 0.00730 0.00642 0.00779 2.98495 2.06431 2.06550 2.72296 2.88519 2.88488 2.07340 2.88479 2.06791 2.06903 2.06440 2.06536 2.98561 2.72312 2.06803 2.06913 2.06921 2.06801 2.98513 2.06551 2.06419 2.72333 1.95095 1.94585 1.82380 1.92076 1.90308 1.91672 1.90609 1.91545 1.90571 1.91542 1.90538 1.91567 1.88470 1.88966 1.90696 1.95139 1.93788 1.89233 1.92091 1.95165 1.90509 1.94426 1.91516 1.82413 1.88460 1.95071 1.93811 1.88980 1.90723 1.89250 1.93821 1.95136 1.88405 1.89233 1.90752 1.88946 1.94496 1.95032 1.82455 1.92069 1.91595 1.90477 1.99887 2.00123 2.00162 -1.87453 0.24132 2.29901 2.25055 -1.91678 0.14091 0.18119 2.29704 -1.92845 -1.29552 1.07135 0.79271 -3.12359 2.89859 -1.01771 0.93057 -1.14646 3.02081 3.03099 0.95396 -1.16195 -1.15171 3.05444 0.93854 -1.14844 3.05802 0.94221 3.03431 0.95758 -1.15823 0.93404 -1.14268 3.02469 3.02209 -1.14497 0.93138 0.93937 3.05549 -1.15134 -1.16074 0.95538 3.03173 -1.88158 0.23347 2.29159 2.24397 -1.92417 0.13395 0.17708 2.29212 -1.93294 -3.11736 0.79912 -1.01100 2.90548 1.07560 -1.29111 2.24844 -1.87785 0.18000 0.13846 2.29536 -1.92997 -1.91943 0.23747 2.29532 -1.29341 1.07224 2.90172 -1.01582 0.79534 -3.12220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000057 0.036435 0.009690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.418128e-06 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 217 A 217 A 217 347 217 31 30 421.0984093244 21 21 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.512198 0.000000 1.579481 1.526755 0.000000 1.092520 3.165619 2.229801 0.000000 1.092873 3.319840 2.224583 1.791330 0.000000 2.184768 2.184451 1.094380 2.342348 2.863222 0.000000 2.200108 2.174553 1.094976 3.004010 2.346394 1.775851 0.000000 2.425595 2.511604 2.986541 2.574762 3.346875 3.501426 3.910088 0.000000 3.352262 3.163758 3.904983 3.591585 4.140407 4.518056 4.730681 1.092432 0.000000 2.681618 3.320607 3.478552 2.366271 3.597217 3.736965 4.478503 1.092995 1.791165 0.000000 2.835936 1.526542 2.487985 3.067184 3.871032 2.801542 3.450418 1.579286 2.229179 2.225148 0.000000 3.873100 2.184808 3.458034 4.132312 4.870904 3.779120 4.319951 2.184997 2.342501 2.862939 1.094360 0.000000 3.093035 2.173668 2.686493 2.985017 4.177305 2.552961 3.734862 2.199490 3.003986 2.346888 1.094820 1.775838 0.000000 3.477388 1.097171 2.160860 4.058975 4.232048 2.487993 2.555418 3.476733 4.056853 4.232909 2.160545 2.487600 2.555226 0.000000 2.986616 1.526642 2.488194 3.905970 3.476842 3.457933 2.688511 2.835138 3.064632 3.870940 2.488235 2.803453 3.449990 2.160525 0.000000 3.910174 2.174987 3.450935 4.731949 4.476745 4.320068 3.737074 3.093970 2.983831 4.178569 2.688928 2.557439 3.737218 2.555960 1.095058 0.000000 3.501429 2.184126 2.801870 4.518675 3.734990 3.779700 2.555250 3.871724 4.129541 4.870223 3.457673 3.780812 4.318622 2.487233 1.094166 1.775702 0.000000 2.425040 2.511908 2.835717 3.352156 2.679745 3.872336 3.095010 2.424560 2.572107 3.346025 2.986575 3.502982 3.908968 3.476980 1.579377 2.199487 2.184809 0.000000 3.346209 3.319439 3.870715 4.140187 3.595450 4.869816 4.179264 2.678792 2.361449 3.594026 3.476665 3.736538 4.475844 4.231555 2.224406 2.345379 2.863217 1.092837 0.000000 2.574015 3.165369 3.067129 3.590793 2.363923 4.132181 2.987244 3.351870 3.589100 4.140468 3.905897 4.520086 4.730442 4.058533 2.229603 3.003267 2.342481 1.092391 1.791183 0.000000 1.440946 2.426319 2.389452 2.073335 2.082397 3.191504 3.048592 1.441091 2.073078 2.082688 2.389679 3.192836 3.047157 3.523491 2.389571 3.048360 3.191669 1.440947 2.082159 2.073379 0.000000 C7H13N(1+,2) 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 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.3944,-.0884,.8202;-.0017,-.0416,-1.27;-1.4362,.0383,-.7536;-1.7563,-1.0619,1.1593;-1.9635,.7119,1.2999;-2.056,-.7739,-1.1459;-1.9,.9913,-1.0289;.7991,-1.1232,.8506;1.8329,-.9333,1.1483;.4077,-1.9918,1.3862;.6617,-1.2986,-.7129;1.6619,-1.451,-1.1299;.0587,-2.1871,-.9263;-.003,-.0774,-2.3666;.7712,1.1859,-.7942;1.8355,1.0989,-1.0365;.3886,2.1072,-1.2438;.5989,1.2918,.7722;1.5635,1.4094,1.2723;-.0715,2.1073,1.053;.0014,.0377,1.155; 2.5351081 2.4776902 2.4772492 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. One-electron integral symmetry used in STVInt NBasis= 217 RedAO= T EigKep= 2.80D-05 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -328.876212957656 -328.876212958 1 0.7550 3.252335400150e+02 -1.590371201218e+03 5.151630389206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572764320 LenY= 1572716790 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6406 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=572046584. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.72D-14 1.52D-09 XBig12= 1.14D+02 5.13D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.72D-14 1.52D-09 XBig12= 1.18D+01 5.68D-01. 63 vectors produced by pass 2 Test12= 1.72D-14 1.52D-09 XBig12= 4.02D-01 1.50D-01. 63 vectors produced by pass 3 Test12= 1.72D-14 1.52D-09 XBig12= 3.26D-03 1.02D-02. 63 vectors produced by pass 4 Test12= 1.72D-14 1.52D-09 XBig12= 3.17D-05 5.44D-04. 63 vectors produced by pass 5 Test12= 1.72D-14 1.52D-09 XBig12= 1.95D-07 4.71D-05. 50 vectors produced by pass 6 Test12= 1.72D-14 1.52D-09 XBig12= 9.50D-10 4.42D-06. 5 vectors produced by pass 7 Test12= 1.72D-14 1.52D-09 XBig12= 2.88D-12 1.46D-07. 1 vectors produced by pass 8 Test12= 1.72D-14 1.52D-09 XBig12= 1.04D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.285 -0.001 103.089 0.002 -0.033 101.685 108.947 0.006 108.919 -0.001 0.007 109.401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02205 -0.00571 0.01284 0.00301 0.00911 0.00261 0.00000 -0.02203 0.00299 0.00914 0.01279 0.00262 -0.00001 0.00982 0.01280 -0.00000 0.00261 -0.02205 0.00912 0.00301 0.20634 -24.78284 -6.42078 14.43930 13.46303 40.71656 11.68547 0.02084 -24.76430 13.35998 40.85275 14.38006 11.71122 -0.03976 43.90309 14.38633 -0.01296 11.65989 -24.78780 40.78577 13.45969 66.66997 -8.84313 -2.29109 5.15230 4.80394 14.52868 4.16967 0.00744 -8.83652 4.76717 14.57728 5.13116 4.17885 -0.01419 15.66572 5.13340 -0.00462 4.16054 -8.84491 14.55338 4.80275 23.78950 -8.26667 -2.14174 4.81643 4.49078 13.58158 3.89785 0.00695 -8.26048 4.45641 13.62701 4.79667 3.90644 -0.01326 14.64450 4.79876 -0.00432 3.88932 -8.26832 13.60467 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A 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-0.0639544 -0.0752864 0.0018703 0.0688482 0.0029356 -0.0249575 -0.0354124 0.0770885 0.1660051 -0.0008211 -0.0423052 -0.0009527 0.1662099 -0.009006 -0.0427437 -0.0068799 -0.5862131 103.2488466|-0.0710213|103.1204436|-0.0873263|0.0047366|101.6886924 -0.000002081 -0.000073814 0.000066378 0.000023588 -0.000080248 0.000065860 0.000054739 0.000190891 0.000064919 -0.000028929 -0.000099864 0.000029152 -0.000122942 0.000056611 -0.000145928 -0.000000603 -0.000065388 -0.000003123 -0.000013416 0.000025966 -0.000126755 -0.000074087 0.000148389 -0.000054892 0.000063738 0.000134986 -0.000064563 0.000002647 0.000044694 0.000028054 0.000020597 -0.000004023 -0.000061416 -0.000031486 -0.000015878 -0.000002821 0.000058841 0.000158662 0.000010647 -0.000028086 0.000029559 -0.000008577 0.000039018 -0.000041309 0.000021741 -0.000014901 0.000048810 0.000002730 -0.000071183 -0.000082260 0.000035524 -0.000063858 -0.000001516 0.000020049 0.000047679 -0.000166266 -0.000082498 0.000105217 -0.000148436 0.000087429 0.000035507 -0.000059568 0.000118089 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] UM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; chk=Quinuclidine_rad.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_rad.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 30 421.0984093244 21 21 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.512198 0.000000 1.579481 1.526755 0.000000 1.092520 3.165619 2.229801 0.000000 1.092873 3.319840 2.224583 1.791330 0.000000 2.184768 2.184451 1.094380 2.342348 2.863222 0.000000 2.200108 2.174553 1.094976 3.004010 2.346394 1.775851 0.000000 2.425595 2.511604 2.986541 2.574762 3.346875 3.501426 3.910088 0.000000 3.352262 3.163758 3.904983 3.591585 4.140407 4.518056 4.730681 1.092432 0.000000 2.681618 3.320607 3.478552 2.366271 3.597217 3.736965 4.478503 1.092995 1.791165 0.000000 2.835936 1.526542 2.487985 3.067184 3.871032 2.801542 3.450418 1.579286 2.229179 2.225148 0.000000 3.873100 2.184808 3.458034 4.132312 4.870904 3.779120 4.319951 2.184997 2.342501 2.862939 1.094360 0.000000 3.093035 2.173668 2.686493 2.985017 4.177305 2.552961 3.734862 2.199490 3.003986 2.346888 1.094820 1.775838 0.000000 3.477388 1.097171 2.160860 4.058975 4.232048 2.487993 2.555418 3.476733 4.056853 4.232909 2.160545 2.487600 2.555226 0.000000 2.986616 1.526642 2.488194 3.905970 3.476842 3.457933 2.688511 2.835138 3.064632 3.870940 2.488235 2.803453 3.449990 2.160525 0.000000 3.910174 2.174987 3.450935 4.731949 4.476745 4.320068 3.737074 3.093970 2.983831 4.178569 2.688928 2.557439 3.737218 2.555960 1.095058 0.000000 3.501429 2.184126 2.801870 4.518675 3.734990 3.779700 2.555250 3.871724 4.129541 4.870223 3.457673 3.780812 4.318622 2.487233 1.094166 1.775702 0.000000 2.425040 2.511908 2.835717 3.352156 2.679745 3.872336 3.095010 2.424560 2.572107 3.346025 2.986575 3.502982 3.908968 3.476980 1.579377 2.199487 2.184809 0.000000 3.346209 3.319439 3.870715 4.140187 3.595450 4.869816 4.179264 2.678792 2.361449 3.594026 3.476665 3.736538 4.475844 4.231555 2.224406 2.345379 2.863217 1.092837 0.000000 2.574015 3.165369 3.067129 3.590793 2.363923 4.132181 2.987244 3.351870 3.589100 4.140468 3.905897 4.520086 4.730442 4.058533 2.229603 3.003267 2.342481 1.092391 1.791183 0.000000 1.440946 2.426319 2.389452 2.073335 2.082397 3.191504 3.048592 1.441091 2.073078 2.082688 2.389679 3.192836 3.047157 3.523491 2.389571 3.048360 3.191669 1.440947 2.082159 2.073379 0.000000 C7H13N(1+,2) 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 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.3944,-.0884,.8202;-.0017,-.0416,-1.27;-1.4362,.0383,-.7536;-1.7563,-1.0619,1.1593;-1.9635,.7119,1.2999;-2.056,-.7739,-1.1459;-1.9,.9913,-1.0289;.7991,-1.1232,.8506;1.8329,-.9333,1.1483;.4077,-1.9918,1.3862;.6617,-1.2986,-.7129;1.6619,-1.451,-1.1299;.0587,-2.1871,-.9263;-.003,-.0774,-2.3666;.7712,1.1859,-.7942;1.8355,1.0989,-1.0365;.3886,2.1072,-1.2438;.5989,1.2918,.7722;1.5635,1.4094,1.2723;-.0715,2.1073,1.053;.0014,.0377,1.155; 2.5351081 2.4776902 2.4772492 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. One-electron integral symmetry used in STVInt NBasis= 386 RedAO= T EigKep= 5.51D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 410 410 410 410 410 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -328.905986853992 -328.949123096815 -0.043136242823 -328.949288512506 -0.000165415690 -328.949272889117 0.000015623388 -328.949332078946 -0.000059189828 -328.949332234833 -0.000000155887 -328.949332265530 -0.000000030697 -328.949332275889 -0.000000010359 -328.949332278558 -0.000000002669 -328.949332278689 -0.000000000131 -328.949332278695 -0.000000000006 -328.949332278696 -0.000000000002 -328.949332279 12 0.7551 3.273838027270e+02 -1.592851964457e+03 5.154204201268e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572518592 LenY= 1572350051 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02613 -0.00610 0.02009 0.00303 0.00917 0.00249 -0.00015 -0.02614 0.00300 0.00920 0.02002 0.00250 -0.00016 0.00952 0.02004 -0.00016 0.00249 -0.02614 0.00919 0.00303 0.21257 -29.37916 -6.85250 22.58315 13.53006 40.99193 11.15132 -0.67509 -29.38159 13.42694 41.12919 22.50325 11.18014 -0.73479 42.56503 22.53184 -0.71082 11.12638 -29.38788 41.06368 13.52507 68.68251 -10.48321 -2.44514 8.05823 4.82786 14.62694 3.97907 -0.24089 -10.48408 4.79107 14.67592 8.02972 3.98935 -0.26219 15.18826 8.03992 -0.25364 3.97017 -10.48633 14.65254 4.82608 24.50763 -9.79983 -2.28575 7.53293 4.51314 13.67344 3.71968 -0.22519 -9.80064 4.47874 13.71922 7.50628 3.72929 -0.24510 14.19817 7.51581 -0.23711 3.71136 -9.80274 13.69737 4.51148 22.91002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.014173 -0.012166 -0.061437 0.008111 0.014265 -0.000480 -0.003330 -0.031856 0.013531 -0.009154 -0.067714 0.008034 -0.004553 -0.004138 -0.066111 0.008879 -0.007101 -0.035517 0.009470 -0.008979 -0.878113 -0.039791 -0.012128 -0.069276 0.000337 -0.004517 0.001080 0.003675 -0.020746 -0.005080 0.018699 -0.060821 -0.007489 0.005656 -0.004126 -0.064554 -0.008401 0.006918 -0.020786 0.000327 0.017334 -0.875268 0.053964 0.024295 0.130713 -0.008447 -0.009748 -0.000600 -0.000345 0.052603 -0.008451 -0.009545 0.128535 -0.000546 -0.001103 0.008264 0.130664 -0.000478 0.000183 0.056303 -0.009796 -0.008356 1.753382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.003167 0.000004 -0.000487 0.013010 -0.010816 0.008974 -0.007600 -0.012822 -0.009866 -0.002810 -0.002559 -0.004049 0.007110 0.000001 0.003084 0.000496 -0.004948 0.009663 0.013580 -0.003124 0.000140 0.032407 0.000062 0.016702 0.000235 -0.001684 0.006155 0.005761 -0.018917 -0.000345 0.000439 0.001628 -0.006551 0.001102 0.000012 -0.017403 -0.006854 0.000401 -0.013099 0.001189 0.000037 0.004329 0.006828 0.001198 -0.004225 0.000011 0.000603 0.003929 -0.004838 0.028591 0.000347 -0.003056 0.025829 0.003836 0.006899 0.000406 -0.002332 -0.002159 -0.007810 -0.027441 0.001008 -0.001591 0.085880 -0.0544 0.9971 -0.0535 0.9272 0.0306 -0.3732 0.3705 0.0699 0.9262 -0.0403 -0.0271 0.0674 -5.412 -3.638 9.05 -1.931 -1.298 3.229 -1.805 -1.214 3.019 1 C 13 -0.6155 0.7878 -0.0248 0.7882 0.6151 -0.0215 0.0017 0.0328 0.9995 -0.0122 -0.0122 0.0243 -1.633 -1.632 3.265 -0.583 -0.582 1.165 -0.545 -0.545 1.089 2 C 13 0.0206 0.9996 0.0194 0.9961 -0.0189 -0.0863 0.0859 -0.0211 0.9961 -0.0694 -0.0629 0.1322 -9.309 -8.437 17.746 -3.322 -3.011 6.332 -3.105 -2.814 5.919 3 C 13 -0.5922 0.7933 0.1409 0.0783 -0.1174 0.99 0.802 0.5973 0.0074 -0.0094 -0.0084 0.0178 -5.001 -4.498 9.499 -1.785 -1.605 3.39 -1.668 -1.5 3.169 4 H 1 0.1819 0.2589 0.9486 0.3768 0.8727 -0.3104 0.9083 -0.4139 -0.0612 -0.0099 -0.0094 0.0193 -5.285 -5.016 10.301 -1.886 -1.79 3.676 -1.763 -1.673 3.436 5 H 1 0.775 -0.5581 -0.2964 -0.0738 -0.5459 0.8346 0.6276 0.625 0.4643 -0.0093 -0.0037 0.013 -4.96 -1.982 6.942 -1.77 -0.707 2.477 -1.654 -0.661 2.315 6 H 1 0.8555 0.3747 -0.3574 0.0673 0.6039 0.7942 -0.5134 0.7035 -0.4914 -0.0091 -0.0035 0.0126 -4.836 -1.886 6.722 -1.726 -0.673 2.399 -1.613 -0.629 2.242 7 H 1 0.8375 0.5464 0.0024 -0.5011 0.7699 -0.3952 -0.2178 0.3298 0.9186 -0.0403 -0.0271 0.0674 -5.405 -3.634 9.038 -1.928 -1.297 3.225 -1.803 -1.212 3.015 8 C 13 0.3856 0.9019 -0.1948 0.0928 0.1721 0.9807 0.918 -0.3962 -0.0173 -0.0094 -0.0084 0.0178 -5.001 -4.494 9.495 -1.784 -1.604 3.388 -1.668 -1.499 3.167 9 H 1 -0.2766 0.0752 0.958 0.9558 0.1246 0.2662 -0.0993 0.9894 -0.1063 -0.0099 -0.0094 0.0193 -5.289 -5.014 10.303 -1.887 -1.789 3.676 -1.764 -1.673 3.437 10 H 1 0.8746 0.4797 -0.0699 -0.4848 0.8673 -0.113 0.0064 0.1327 0.9911 -0.0692 -0.0628 0.132 -9.292 -8.421 17.714 -3.316 -3.005 6.321 -3.1 -2.809 5.909 11 C 13 0.0884 0.9348 -0.3441 0.5354 0.2467 0.8078 0.84 -0.2556 -0.4787 -0.0093 -0.0037 0.013 -4.953 -1.983 6.936 -1.767 -0.707 2.475 -1.652 -0.661 2.314 12 H 1 0.7618 -0.5378 0.3613 -0.5333 -0.2038 0.821 0.3679 0.8181 0.442 -0.009 -0.0035 0.0126 -4.829 -1.884 6.713 -1.723 -0.672 2.395 -1.611 -0.629 2.239 13 H 1 -0.528 0.8488 -0.0273 0.8492 0.5277 -0.0181 9.0E-4 0.0327 0.9995 -0.0041 -0.0041 0.0083 -2.209 -2.208 4.417 -0.788 -0.788 1.576 -0.737 -0.736 1.473 14 H 1 0.8545 -0.515 0.0683 0.512 0.8571 0.0564 -0.0876 -0.0132 0.9961 -0.0694 -0.0629 0.1322 -9.308 -8.436 17.743 -3.321 -3.01 6.331 -3.105 -2.814 5.919 15 C 13 0.0931 0.9455 0.3121 0.4679 -0.3182 0.8245 0.8788 0.0693 -0.472 -0.0091 -0.0035 0.0126 -4.836 -1.886 6.723 -1.726 -0.673 2.399 -1.613 -0.629 2.242 16 H 1 0.8629 0.4074 0.299 -0.4574 0.3782 0.8048 -0.2147 0.8313 -0.5127 -0.0093 -0.0037 0.013 -4.961 -1.982 6.943 -1.77 -0.707 2.477 -1.655 -0.661 2.316 17 H 1 0.8919 -0.4521 -0.0075 0.427 0.8369 0.3425 -0.1486 -0.3087 0.9395 -0.0403 -0.0271 0.0674 -5.409 -3.635 9.043 -1.93 -1.297 3.227 -1.804 -1.212 3.016 18 C 13 0.1043 -0.2335 0.9667 -0.5759 0.7783 0.2501 0.8108 0.5829 0.0533 -0.0099 -0.0094 0.0193 -5.288 -5.015 10.303 -1.887 -1.789 3.676 -1.764 -1.673 3.437 19 H 1 0.9795 0.1241 0.1588 -0.1649 0.0409 0.9855 -0.1158 0.9914 -0.0605 -0.0094 -0.0084 0.0178 -4.999 -4.497 9.495 -1.784 -1.605 3.388 -1.667 -1.5 3.167 20 H 1 PT1697.200S 2025-01-22T18:09:38.000 -14.53085 -10.31523 -10.31520 -10.31515 -10.27575 -10.27500 -10.27498 -10.27488 -1.06864 -0.85997 -0.82325 -0.82319 -0.69155 -0.69153 -0.67316 -0.58956 -0.56347 -0.56344 -0.54588 -0.47887 -0.47877 -0.46432 -0.44427 -0.44422 -0.43087 -0.43083 -0.42584 -0.38224 -0.36501 -0.36497 -0.31266 -0.04658 -0.02991 -0.02978 -0.02977 -0.01053 -0.01052 -0.00706 -0.00565 -0.00565 0.01401 0.02677 0.02741 0.02743 0.03608 0.04897 0.04899 0.06288 0.07402 0.08001 0.08031 0.08034 0.08618 0.08621 0.09095 0.09103 0.09357 0.10262 0.10536 0.10539 0.11129 0.11132 0.11215 0.11753 0.11985 0.11987 0.13722 0.14005 0.14008 0.15124 0.15128 0.16011 0.16811 0.16816 0.16941 0.18774 0.19549 0.19553 0.19731 0.19735 0.20492 0.23083 0.23188 0.23201 0.24591 0.24600 0.25537 0.27481 0.27486 0.27490 0.29009 0.29018 0.30602 0.31419 0.31691 0.31763 0.31765 0.32835 0.32846 0.35069 0.36891 0.36897 0.38884 0.38886 0.41788 0.42136 0.42141 0.42992 0.45493 0.45706 0.45710 0.48241 0.49305 0.49915 0.49924 0.51523 0.51529 0.53006 0.53302 0.53306 0.53806 0.54534 0.54551 0.57691 0.57703 0.58057 0.58310 0.58324 0.59652 0.59857 0.62161 0.62173 0.62626 0.64389 0.64393 0.64930 0.66000 0.66003 0.67708 0.69522 0.69528 0.71582 0.73601 0.75564 0.75570 0.77328 0.78357 0.78359 0.80342 0.82537 0.83450 0.83463 0.84029 0.85903 0.85916 0.87423 0.92879 0.95736 0.95748 0.98383 0.98390 0.99885 0.99922 0.99968 1.02715 1.03541 1.03564 1.06763 1.06782 1.07349 1.08651 1.08688 1.10143 1.11831 1.11834 1.12187 1.16867 1.17314 1.17323 1.22527 1.22539 1.22835 1.24355 1.24372 1.25353 1.27556 1.30449 1.30460 1.31611 1.31634 1.32733 1.34742 1.35185 1.35206 1.37036 1.37063 1.37990 1.40056 1.40075 1.41865 1.42970 1.43001 1.43268 1.44279 1.44290 1.44866 1.47892 1.47910 1.51477 1.51531 1.54235 1.54243 1.55967 1.56563 1.56565 1.60199 1.60250 1.62588 1.65555 1.65639 1.65647 1.70625 1.70650 1.71063 1.77441 1.77464 1.77520 1.82763 1.82779 1.90492 1.92415 1.92441 1.93602 1.95089 1.95105 1.98367 1.98381 2.00345 2.05640 2.07595 2.10677 2.10708 2.13158 2.15449 2.15462 2.16148 2.22029 2.28292 2.28324 2.34465 2.34483 2.39517 2.39541 2.41307 2.45757 2.45768 2.52022 2.67220 2.67239 2.76381 2.76406 2.78215 3.05876 3.05944 3.05987 3.10582 3.14058 3.14073 3.16234 3.21283 3.21300 3.24239 3.24313 3.25976 3.28090 3.37662 3.37695 3.38513 3.40646 3.43261 3.43277 3.46608 3.46634 3.50483 3.51189 3.51207 3.61611 3.63039 3.68537 3.68558 3.80602 3.80633 3.88839 3.92411 4.00432 4.00454 4.02749 4.02775 4.02954 4.05486 4.05629 4.07355 4.16094 4.16121 4.16156 4.18625 4.18646 4.20401 4.21040 4.21148 4.21171 4.23536 4.23567 4.25772 4.25785 4.27684 4.29896 4.29911 4.30797 4.32221 4.35453 4.37297 4.37346 4.42017 4.46388 4.46415 4.60601 4.64402 4.64418 4.72718 4.72740 4.79038 4.83307 4.89693 4.96049 4.96090 5.05701 5.05730 7.01053 7.01624 7.01642 7.09694 7.09704 7.17017 7.17044 7.20608 7.27417 7.27438 7.28530 7.33091 7.33111 7.33135 7.35775 7.36794 7.36826 7.40184 7.43644 7.44112 7.44133 7.47976 7.47981 7.48809 7.53541 7.56570 7.56573 7.56689 7.61829 7.61845 7.66079 7.66102 7.82638 7.83240 7.83279 10.25598 10.25613 10.36916 10.56115 10.56151 23.91102 24.00091 24.07241 24.07259 24.17867 24.17874 24.20514 35.77360 -14.51757 -10.31538 -10.31536 -10.31530 -10.27581 -10.27370 -10.27368 -10.27362 -1.03885 -0.85202 -0.81758 -0.81753 -0.68532 -0.68531 -0.66392 -0.57145 -0.55861 -0.55859 -0.53194 -0.47299 -0.47289 -0.46263 -0.44269 -0.44265 -0.41927 -0.41922 -0.39697 -0.37997 -0.36236 -0.36232 -0.18237 -0.04500 -0.02864 -0.02863 -0.02787 -0.00926 -0.00926 -0.00475 -0.00421 -0.00420 0.01585 0.02812 0.02909 0.02910 0.03916 0.05031 0.05033 0.06515 0.07591 0.08198 0.08201 0.08205 0.08718 0.08721 0.09210 0.09218 0.09629 0.10464 0.10675 0.10678 0.11266 0.11269 0.11527 0.12101 0.12103 0.12106 0.13805 0.14145 0.14149 0.15292 0.15295 0.16389 0.17233 0.17238 0.17258 0.19406 0.19665 0.19665 0.19980 0.19988 0.21002 0.23220 0.23335 0.23347 0.24709 0.24718 0.25971 0.27742 0.27746 0.27838 0.29338 0.29346 0.30937 0.31555 0.31927 0.32032 0.32033 0.32939 0.32950 0.35513 0.36955 0.36961 0.38991 0.38993 0.42241 0.42251 0.42256 0.43074 0.45821 0.45826 0.45831 0.48409 0.49838 0.49945 0.49953 0.51613 0.51619 0.53182 0.53605 0.53612 0.53857 0.54819 0.54835 0.57678 0.57688 0.58252 0.58303 0.58315 0.59723 0.59915 0.62121 0.62133 0.62790 0.64325 0.64329 0.65122 0.65991 0.65993 0.67780 0.69524 0.69530 0.71659 0.73783 0.75597 0.75603 0.77577 0.78476 0.78478 0.80392 0.82553 0.83391 0.83405 0.84272 0.85938 0.85951 0.87916 0.93230 0.95864 0.95877 0.98398 0.98406 0.99966 1.00002 1.00017 1.02680 1.03677 1.03700 1.06895 1.06913 1.07496 1.08772 1.08810 1.10263 1.11874 1.11877 1.12143 1.16947 1.17352 1.17360 1.22506 1.22519 1.22825 1.24403 1.24421 1.25419 1.27523 1.30502 1.30513 1.31619 1.31641 1.33028 1.34840 1.35172 1.35193 1.37062 1.37090 1.38077 1.40084 1.40103 1.41896 1.42984 1.43014 1.43332 1.44304 1.44313 1.44995 1.47935 1.47953 1.51369 1.51630 1.54305 1.54311 1.55893 1.56597 1.56600 1.60172 1.60225 1.62679 1.65758 1.65768 1.65786 1.70575 1.70601 1.71578 1.77501 1.77528 1.78008 1.82850 1.82866 1.90635 1.92639 1.92665 1.94278 1.95298 1.95312 1.98399 1.98413 2.00860 2.05493 2.07690 2.10684 2.10716 2.13259 2.15501 2.15514 2.16061 2.22234 2.28234 2.28266 2.34621 2.34640 2.39468 2.39493 2.41673 2.45752 2.45765 2.52727 2.69950 2.69967 2.77864 2.77887 2.81576 3.06105 3.06147 3.06372 3.10532 3.13853 3.13868 3.16271 3.21372 3.21391 3.24194 3.24268 3.25996 3.28420 3.37370 3.37403 3.38521 3.40587 3.43370 3.43387 3.46528 3.46556 3.50488 3.51282 3.51302 3.61937 3.63160 3.68908 3.68928 3.80619 3.80649 3.88997 3.92550 4.00490 4.00514 4.02628 4.02653 4.03238 4.05273 4.05414 4.07150 4.16018 4.16100 4.16126 4.18573 4.18595 4.20269 4.20862 4.20919 4.20939 4.23328 4.23362 4.25592 4.25605 4.28104 4.29636 4.29650 4.30561 4.34080 4.36949 4.36999 4.38500 4.43056 4.46564 4.46591 4.60616 4.64059 4.64074 4.72509 4.72534 4.80434 4.83193 4.89750 4.96145 4.96186 5.06385 5.06411 7.01523 7.02137 7.02154 7.10471 7.10483 7.17622 7.17650 7.21339 7.27960 7.27981 7.29525 7.33351 7.33615 7.33637 7.36337 7.37357 7.37386 7.40271 7.44656 7.44678 7.44912 7.48665 7.48671 7.49237 7.54275 7.57076 7.57079 7.57755 7.62389 7.62404 7.66289 7.66312 7.82836 7.83617 7.83657 10.33772 10.33782 10.50750 10.55703 10.55731 23.91091 24.00229 24.07269 24.07288 24.17977 24.17984 24.20504 35.79167 2-A. -0.0006 0.0443 1.3536 1.3543 -39.0463 -39.0504 -41.6535 0.0003 -0.0015 -0.0849 0.8704 0.8664 -1.7368 0.0003 -0.0015 -0.0849 -0.6235 0.8900 1.0224 0.6406 -0.2305 5.0017 -0.0149 -0.2969 4.9609 -0.0185 -304.9396 -305.1595 -322.6230 -0.0133 -0.8673 0.0743 -2.2596 -0.0307 -0.8349 -101.4509 -99.6019 -99.2774 2.5202 0.8710 -0.0714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON209 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-328.9493323 S2=0.755062 S2-1=0. S2A=0.750021 RMSD=6.711e-09 Dipole=-0.0314446,-0.0044475,-0.5318728 Quadrupole=0.6402384,0.646393,-1.2866314,-0.0015164,-0.1124154,-0.016656 PG=C01 [X(C7H13N1)] 0 -1.274720072 0.6627442267 -0.7491641819 0 0.072951452 0.0116253666 1.2684983647 0 -1.2927347526 0.5301530118 0.8246388992 0 -1.2260019677 1.7064166785 -1.0684971468 0 -2.1404414932 0.1717489337 -1.2006289104 0 -1.5116714773 1.5150862097 1.2484792745 0 -2.0899094058 -0.1591980999 1.121759021 0 1.1461588446 0.7216189706 -0.8884184273 0 1.9996449313 0.1360648825 -1.2378405013 0 1.1164558499 1.6856025639 -1.4027052892 0 1.1627350846 0.9041519361 0.6801958259 0 2.1567279558 0.6297274622 1.0466576664 0 0.9820083082 1.9559093254 0.924683679 0 0.1360430864 0.0213724736 2.3638109796 0 0.2594741225 -1.4132016506 0.7530251886 0 1.2775870969 -1.7695630382 0.9417145341 0 -0.4427331542 -2.1102008504 1.220246614 0 -0.0118362415 -1.4068118617 -0.8028605599 0 0.7985298387 -1.8939581489 -1.350846168 0 -0.9672102563 -1.8749939054 -1.0506166807 0 -0.0665477502 -0.0103014864 -1.1537081815 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] UM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; chk=Quinuclidine_rad.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_rad.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 30 421.0984093244 21 21 21 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.512198 0.000000 1.579481 1.526755 0.000000 1.092520 3.165619 2.229801 0.000000 1.092873 3.319840 2.224583 1.791330 0.000000 2.184768 2.184451 1.094380 2.342348 2.863222 0.000000 2.200108 2.174553 1.094976 3.004010 2.346394 1.775851 0.000000 2.425595 2.511604 2.986541 2.574762 3.346875 3.501426 3.910088 0.000000 3.352262 3.163758 3.904983 3.591585 4.140407 4.518056 4.730681 1.092432 0.000000 2.681618 3.320607 3.478552 2.366271 3.597217 3.736965 4.478503 1.092995 1.791165 0.000000 2.835936 1.526542 2.487985 3.067184 3.871032 2.801542 3.450418 1.579286 2.229179 2.225148 0.000000 3.873100 2.184808 3.458034 4.132312 4.870904 3.779120 4.319951 2.184997 2.342501 2.862939 1.094360 0.000000 3.093035 2.173668 2.686493 2.985017 4.177305 2.552961 3.734862 2.199490 3.003986 2.346888 1.094820 1.775838 0.000000 3.477388 1.097171 2.160860 4.058975 4.232048 2.487993 2.555418 3.476733 4.056853 4.232909 2.160545 2.487600 2.555226 0.000000 2.986616 1.526642 2.488194 3.905970 3.476842 3.457933 2.688511 2.835138 3.064632 3.870940 2.488235 2.803453 3.449990 2.160525 0.000000 3.910174 2.174987 3.450935 4.731949 4.476745 4.320068 3.737074 3.093970 2.983831 4.178569 2.688928 2.557439 3.737218 2.555960 1.095058 0.000000 3.501429 2.184126 2.801870 4.518675 3.734990 3.779700 2.555250 3.871724 4.129541 4.870223 3.457673 3.780812 4.318622 2.487233 1.094166 1.775702 0.000000 2.425040 2.511908 2.835717 3.352156 2.679745 3.872336 3.095010 2.424560 2.572107 3.346025 2.986575 3.502982 3.908968 3.476980 1.579377 2.199487 2.184809 0.000000 3.346209 3.319439 3.870715 4.140187 3.595450 4.869816 4.179264 2.678792 2.361449 3.594026 3.476665 3.736538 4.475844 4.231555 2.224406 2.345379 2.863217 1.092837 0.000000 2.574015 3.165369 3.067129 3.590793 2.363923 4.132181 2.987244 3.351870 3.589100 4.140468 3.905897 4.520086 4.730442 4.058533 2.229603 3.003267 2.342481 1.092391 1.791183 0.000000 1.440946 2.426319 2.389452 2.073335 2.082397 3.191504 3.048592 1.441091 2.073078 2.082688 2.389679 3.192836 3.047157 3.523491 2.389571 3.048360 3.191669 1.440947 2.082159 2.073379 0.000000 C7H13N(1+,2) 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 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.3944,-.0884,.8202;-.0017,-.0416,-1.27;-1.4362,.0383,-.7536;-1.7563,-1.0619,1.1593;-1.9635,.7119,1.2999;-2.056,-.7739,-1.1459;-1.9,.9913,-1.0289;.7991,-1.1232,.8506;1.8329,-.9333,1.1483;.4077,-1.9918,1.3862;.6617,-1.2986,-.7129;1.6619,-1.451,-1.1299;.0587,-2.1871,-.9263;-.003,-.0774,-2.3666;.7712,1.1859,-.7942;1.8355,1.0989,-1.0365;.3886,2.1072,-1.2438;.5989,1.2918,.7722;1.5635,1.4094,1.2723;-.0715,2.1073,1.053;.0014,.0377,1.155; 2.5351081 2.4776902 2.4772492 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. One-electron integral symmetry used in STVInt NBasis= 386 RedAO= T EigKep= 5.51D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 410 410 410 410 410 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -329.043567693667 -329.048583695211 -0.005016001544 -329.053634683597 -0.005050988386 -329.053763061980 -0.000128378383 -329.053771151209 -0.000008089229 -329.053772273437 -0.000001122228 -329.053772701456 -0.000000428019 -329.053772874738 -0.000000173282 -329.053772886497 -0.000000011759 -329.053772888070 -0.000000001573 -329.053772888170 -0.000000000101 -329.053772888184 -0.000000000014 -329.053772888 12 0.7550 3.274949154115e+02 -1.592746350104e+03 5.150992524802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572518592 LenY= 1572350051 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02246 -0.00831 0.02985 0.00301 0.00864 0.00231 0.00007 -0.02247 0.00299 0.00866 0.02977 0.00232 0.00006 0.00872 0.02980 0.00006 0.00231 -0.02248 0.00865 0.00301 0.22706 -25.24893 -9.34593 33.56011 13.44991 38.60417 10.34125 0.30920 -25.26232 13.35284 38.72919 33.47042 10.35892 0.25036 38.98467 33.50326 0.27186 10.31458 -25.27608 38.66493 13.44479 73.36438 -9.00945 -3.33486 11.97508 4.79926 13.77493 3.69002 0.11033 -9.01422 4.76463 13.81954 11.94308 3.69632 0.08933 13.91070 11.95480 0.09701 3.68050 -9.01913 13.79661 4.79744 26.17824 -8.42214 -3.11747 11.19445 4.48641 12.87697 3.44947 0.10314 -8.42660 4.45403 12.91867 11.16453 3.45536 0.08351 13.00388 11.17548 0.09068 3.44057 -8.43119 12.89723 4.48470 24.47172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.002805 -0.012318 -0.057857 0.008484 0.014519 -0.000471 -0.003021 -0.028432 0.013544 -0.009207 -0.065373 0.007214 -0.004362 -0.004207 -0.063457 0.008090 -0.006726 -0.033780 0.009474 -0.009054 -0.897459 -0.040129 -0.012279 -0.067218 0.000160 -0.004616 0.000772 0.003180 -0.013177 -0.004884 0.018869 -0.057513 -0.006964 0.005271 -0.004194 -0.061372 -0.007802 0.006260 -0.011567 0.000462 0.017624 -0.894537 0.042934 0.024597 0.125075 -0.008644 -0.009903 -0.000301 -0.000160 0.041609 -0.008660 -0.009662 0.122886 -0.000250 -0.000908 0.008402 0.124829 -0.000288 0.000466 0.045348 -0.009936 -0.008569 1.791996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004156 0.000002 -0.000718 0.013058 -0.010854 0.008280 -0.007036 -0.018413 -0.010120 -0.002959 -0.003043 -0.003833 0.006476 0.000001 0.003799 0.000565 -0.004468 0.014255 0.013768 -0.002917 0.000145 0.032778 0.000061 0.015152 0.000176 -0.001871 0.006077 0.005683 -0.019392 -0.000182 0.000302 0.003269 -0.006435 0.001094 0.000012 -0.017537 -0.006769 0.000365 -0.013084 0.001512 -0.000069 0.004390 0.006944 0.001211 -0.005485 -0.000138 0.000874 0.003868 -0.004750 0.028140 0.000359 -0.003366 0.024708 0.003781 0.006836 0.000413 -0.000800 -0.002155 -0.007649 -0.028730 0.001025 -0.001486 0.087751 -0.057 0.9966 -0.0604 0.8853 0.0225 -0.4644 0.4614 0.0799 0.8836 -0.0408 -0.0199 0.0607 -5.473 -2.669 8.143 -1.953 -0.953 2.905 -1.826 -0.89 2.716 1 C 13 -0.0956 0.9949 -0.0325 0.9954 0.0955 -0.0048 0.0016 0.0328 0.9995 -0.0123 -0.0123 0.0246 -1.653 -1.653 3.306 -0.59 -0.59 1.18 -0.551 -0.551 1.103 2 C 13 0.0343 0.9991 0.0258 0.996 -0.0321 -0.0829 0.082 -0.0285 0.9962 -0.0674 -0.0591 0.1265 -9.042 -7.93 16.972 -3.227 -2.83 6.056 -3.016 -2.645 5.661 3 C 13 -0.5701 0.7791 0.2607 0.1521 -0.2118 0.9654 0.8074 0.59 0.0023 -0.0094 -0.0086 0.018 -5.037 -4.581 9.619 -1.797 -1.635 3.432 -1.68 -1.528 3.208 4 H 1 0.0429 -0.0747 0.9963 0.4143 0.9087 0.0503 0.9091 -0.4106 -0.0699 -0.01 -0.0095 0.0196 -5.362 -5.077 10.439 -1.913 -1.812 3.725 -1.789 -1.694 3.482 5 H 1 0.7763 -0.5509 -0.3064 -0.0814 -0.5695 0.8179 0.6251 0.61 0.487 -0.0087 -0.0036 0.0123 -4.666 -1.92 6.586 -1.665 -0.685 2.35 -1.556 -0.641 2.197 6 H 1 0.8534 0.3613 -0.3757 0.074 0.6296 0.7734 -0.5159 0.6879 -0.5105 -0.0085 -0.0035 0.012 -4.536 -1.858 6.394 -1.618 -0.663 2.281 -1.513 -0.62 2.133 7 H 1 0.8358 0.5489 0.0092 -0.4761 0.7331 -0.4857 -0.2734 0.4016 0.874 -0.0407 -0.0199 0.0606 -5.467 -2.666 8.133 -1.951 -0.951 2.902 -1.824 -0.889 2.713 8 C 13 0.3808 0.8705 -0.3119 0.1363 0.2808 0.95 0.9146 -0.4043 -0.0117 -0.0094 -0.0086 0.018 -5.037 -4.578 9.615 -1.797 -1.633 3.431 -1.68 -1.527 3.207 9 H 1 0.0761 0.1229 0.9895 0.9918 0.093 -0.0878 -0.1028 0.988 -0.1148 -0.0101 -0.0095 0.0196 -5.366 -5.075 10.44 -1.915 -1.811 3.725 -1.79 -1.693 3.483 10 H 1 0.881 0.4669 -0.0758 -0.4728 0.8742 -0.1103 0.0148 0.133 0.991 -0.0673 -0.059 0.1263 -9.027 -7.915 16.942 -3.221 -2.824 6.045 -3.011 -2.64 5.651 11 C 13 0.0813 0.9318 -0.3537 0.5591 0.2511 0.7901 0.8251 -0.2619 -0.5006 -0.0087 -0.0036 0.0123 -4.66 -1.921 6.581 -1.663 -0.686 2.348 -1.554 -0.641 2.195 12 H 1 0.7495 -0.5418 0.3804 -0.5597 -0.2117 0.8012 0.3535 0.8134 0.4619 -0.0085 -0.0035 0.012 -4.529 -1.856 6.385 -1.616 -0.662 2.278 -1.511 -0.619 2.13 13 H 1 -0.5056 0.8623 -0.0277 0.8628 0.5053 -0.0174 0.001 0.0327 0.9995 -0.0042 -0.0042 0.0084 -2.245 -2.244 4.49 -0.801 -0.801 1.602 -0.749 -0.749 1.498 14 H 1 0.847 -0.5263 0.0751 0.5236 0.8503 0.0536 -0.0921 -0.0061 0.9957 -0.0674 -0.0591 0.1265 -9.041 -7.928 16.969 -3.226 -2.829 6.055 -3.016 -2.645 5.66 15 C 13 0.1032 0.9379 0.3311 0.4875 -0.3379 0.8051 0.867 0.0784 -0.492 -0.0085 -0.0035 0.012 -4.536 -1.858 6.393 -1.618 -0.663 2.281 -1.513 -0.62 2.133 16 H 1 0.8571 0.4125 0.3086 -0.4737 0.3957 0.7868 -0.2024 0.8205 -0.5346 -0.0087 -0.0036 0.0123 -4.666 -1.921 6.587 -1.665 -0.685 2.35 -1.556 -0.641 2.197 17 H 1 0.8927 -0.4504 -0.0146 0.4112 0.8009 0.4353 -0.1843 -0.3946 0.9002 -0.0408 -0.0199 0.0606 -5.469 -2.666 8.135 -1.952 -0.951 2.903 -1.824 -0.889 2.714 18 C 13 -0.1125 0.0505 0.9924 -0.5781 0.8089 -0.1067 0.8082 0.5857 0.0618 -0.0101 -0.0095 0.0196 -5.365 -5.075 10.44 -1.914 -1.811 3.725 -1.79 -1.693 3.483 19 H 1 0.9532 0.118 0.2784 -0.2829 0.0229 0.9589 -0.1068 0.9927 -0.0552 -0.0094 -0.0086 0.018 -5.034 -4.58 9.615 -1.796 -1.634 3.431 -1.679 -1.528 3.207 20 H 1 PT1732.600S 2025-01-22T18:12:08.000 -14.88812 -10.61565 -10.61562 -10.61557 -10.57456 -10.57443 -10.57439 -10.57370 -1.16448 -0.94593 -0.90741 -0.90734 -0.76569 -0.76567 -0.74568 -0.65505 -0.62438 -0.62435 -0.61024 -0.53319 -0.53308 -0.51923 -0.49647 -0.49643 -0.48091 -0.47797 -0.47793 -0.43145 -0.40868 -0.40865 -0.35644 -0.00800 0.00857 0.00989 0.00990 0.02887 0.02887 0.03142 0.03251 0.03252 0.05007 0.06509 0.06510 0.06541 0.07582 0.09222 0.09225 0.09744 0.10992 0.11386 0.11706 0.11708 0.12317 0.12321 0.13104 0.13161 0.13168 0.14360 0.14366 0.14610 0.15094 0.15095 0.15266 0.15946 0.15948 0.16337 0.17480 0.17804 0.17807 0.19421 0.19424 0.20296 0.21431 0.21498 0.21502 0.23351 0.24261 0.24265 0.24538 0.24545 0.25578 0.27763 0.27778 0.28504 0.29795 0.29802 0.30670 0.32477 0.32833 0.32840 0.34393 0.34401 0.35682 0.36548 0.36900 0.36902 0.37154 0.37724 0.37736 0.39972 0.41617 0.41620 0.43628 0.43630 0.46543 0.47162 0.47165 0.47621 0.51153 0.51365 0.51366 0.54382 0.55698 0.56005 0.56012 0.57673 0.57680 0.58788 0.59194 0.59755 0.59764 0.61397 0.61411 0.64282 0.64293 0.64475 0.64790 0.64806 0.65946 0.67834 0.68008 0.68018 0.69076 0.69618 0.69621 0.70763 0.72522 0.72527 0.75298 0.75417 0.75422 0.77963 0.79819 0.81680 0.81687 0.84091 0.85170 0.85172 0.86318 0.89418 0.89427 0.89456 0.91140 0.92034 0.92047 0.93342 0.98907 1.01857 1.01870 1.04762 1.04766 1.06335 1.06454 1.06496 1.08939 1.09907 1.09929 1.13614 1.13618 1.13632 1.15895 1.15933 1.17543 1.19132 1.19335 1.19339 1.24284 1.24585 1.24595 1.30362 1.30678 1.30691 1.31844 1.31862 1.32202 1.36347 1.37696 1.37708 1.39103 1.39122 1.40661 1.42723 1.42880 1.42896 1.44755 1.45114 1.45151 1.48555 1.48576 1.50790 1.51086 1.51115 1.52260 1.53335 1.53343 1.54280 1.55201 1.55215 1.59029 1.61621 1.62368 1.62386 1.63098 1.64778 1.64795 1.67690 1.67738 1.69919 1.72133 1.72142 1.72931 1.77307 1.78075 1.78094 1.83720 1.83915 1.83935 1.89338 1.89351 1.97546 1.99292 1.99318 2.00053 2.02308 2.02321 2.05661 2.05677 2.08949 2.14329 2.16063 2.19167 2.19198 2.20968 2.23155 2.23169 2.23204 2.28798 2.34559 2.34596 2.40489 2.40509 2.46096 2.46794 2.46814 2.53012 2.53015 2.56953 2.74385 2.74404 2.83009 2.83033 2.85409 3.16572 3.17177 3.17222 3.20621 3.27246 3.27255 3.28782 3.31913 3.31929 3.36709 3.39169 3.39211 3.43114 3.46891 3.47119 3.47156 3.51713 3.51737 3.53921 3.57219 3.57232 3.63250 3.63286 3.65119 3.69179 3.74566 3.78236 3.78268 3.91115 3.91162 3.96592 4.03237 4.11833 4.11864 4.14569 4.14592 4.15013 4.19517 4.19656 4.21877 4.28918 4.29726 4.29743 4.32603 4.32617 4.32918 4.34522 4.34543 4.35148 4.36469 4.36492 4.37866 4.39613 4.39616 4.42334 4.43303 4.43324 4.44112 4.44777 4.47525 4.47540 4.49617 4.51836 4.51900 4.61090 4.66270 4.66282 4.72677 4.72699 4.81515 4.84224 4.90772 4.98049 4.98092 5.10997 5.11019 6.96760 6.97114 6.97134 7.05105 7.05115 7.13328 7.13356 7.16802 7.23900 7.24689 7.24710 7.30545 7.31267 7.31283 7.33699 7.33740 7.34020 7.38720 7.40218 7.40240 7.41217 7.45172 7.45180 7.47796 7.52391 7.53560 7.55300 7.55305 7.58946 7.58960 7.64646 7.64666 7.80337 7.81048 7.81083 10.17990 10.18005 10.32485 10.48994 10.49030 24.01883 24.10672 24.17679 24.17699 24.28032 24.28037 24.30460 35.90805 -14.87762 -10.61588 -10.61585 -10.61580 -10.57418 -10.57362 -10.57359 -10.57339 -1.13553 -0.93730 -0.90017 -0.90011 -0.75899 -0.75897 -0.73532 -0.63444 -0.61875 -0.61873 -0.59076 -0.52590 -0.52579 -0.51728 -0.49427 -0.49423 -0.46257 -0.46251 -0.44170 -0.42911 -0.40565 -0.40561 -0.14785 -0.00683 0.00996 0.01091 0.01092 0.02997 0.02997 0.03267 0.03385 0.03386 0.05149 0.06673 0.06679 0.06681 0.07754 0.09314 0.09317 0.10004 0.11162 0.11549 0.11832 0.11835 0.12424 0.12428 0.13252 0.13255 0.13262 0.14527 0.14534 0.14720 0.15118 0.15120 0.15417 0.16008 0.16010 0.16575 0.17585 0.17862 0.17866 0.19556 0.19558 0.20529 0.21572 0.21884 0.21888 0.23404 0.24398 0.24401 0.24775 0.24783 0.25598 0.27783 0.27798 0.28597 0.29875 0.29882 0.30780 0.32765 0.32889 0.32896 0.34682 0.34689 0.35965 0.36763 0.37036 0.37039 0.37301 0.37835 0.37847 0.39957 0.41676 0.41679 0.43691 0.43692 0.47011 0.47259 0.47262 0.47774 0.51366 0.51487 0.51488 0.54731 0.55636 0.56035 0.56043 0.57717 0.57723 0.58836 0.59412 0.59910 0.59918 0.61516 0.61531 0.64222 0.64231 0.64522 0.64792 0.64806 0.65834 0.67874 0.67955 0.67966 0.69301 0.69589 0.69592 0.71013 0.72549 0.72555 0.75394 0.75521 0.75526 0.78014 0.80006 0.81683 0.81690 0.84045 0.85424 0.85426 0.86218 0.89312 0.89324 0.89418 0.91042 0.92033 0.92045 0.93935 0.99223 1.01941 1.01954 1.04689 1.04691 1.06077 1.06484 1.06524 1.08920 1.09849 1.09871 1.13642 1.13645 1.13662 1.15825 1.15864 1.17586 1.19184 1.19357 1.19361 1.24151 1.24497 1.24507 1.30460 1.30694 1.30709 1.31882 1.31901 1.32246 1.36381 1.37719 1.37731 1.39124 1.39142 1.40871 1.42692 1.42917 1.42932 1.45039 1.45160 1.45199 1.48571 1.48592 1.50791 1.51042 1.51070 1.52260 1.53395 1.53402 1.54383 1.55213 1.55227 1.59062 1.61850 1.62273 1.62291 1.63156 1.64729 1.64744 1.67622 1.67672 1.69895 1.72254 1.72261 1.73314 1.77898 1.77962 1.77981 1.83941 1.83961 1.83997 1.89322 1.89335 1.97731 1.99436 1.99461 2.00867 2.02446 2.02456 2.05678 2.05694 2.09019 2.14410 2.16374 2.19163 2.19195 2.21198 2.23302 2.23317 2.23361 2.29049 2.34642 2.34679 2.40729 2.40748 2.46389 2.46942 2.46963 2.53052 2.53057 2.57702 2.76132 2.76151 2.83982 2.84005 2.86978 3.17017 3.17432 3.17477 3.20804 3.27443 3.27452 3.28900 3.32056 3.32072 3.36833 3.39311 3.39354 3.43275 3.47058 3.47277 3.47314 3.51750 3.51773 3.53888 3.57342 3.57355 3.63286 3.63320 3.65238 3.69240 3.74644 3.78240 3.78272 3.91153 3.91199 3.96762 4.03274 4.11870 4.11900 4.14456 4.14478 4.15358 4.19425 4.19563 4.21756 4.28890 4.29682 4.29700 4.32489 4.32504 4.32867 4.34461 4.34483 4.35077 4.36410 4.36433 4.38743 4.39539 4.39542 4.42970 4.43266 4.43287 4.44615 4.46302 4.47449 4.47464 4.49756 4.51856 4.51919 4.61365 4.66424 4.66435 4.72789 4.72810 4.82244 4.84284 4.90849 4.98135 4.98178 5.11512 5.11534 6.97075 6.97171 6.97189 7.05921 7.05933 7.13913 7.13940 7.17171 7.24995 7.25546 7.25565 7.30594 7.31708 7.31728 7.33721 7.33758 7.34012 7.39031 7.40597 7.40620 7.42545 7.46005 7.46011 7.47776 7.52722 7.54546 7.55535 7.55539 7.59458 7.59473 7.64215 7.64238 7.80367 7.81248 7.81286 10.30516 10.30523 10.52550 10.52578 10.52664 24.01824 24.10803 24.17654 24.17674 24.28117 24.28123 24.30431 35.90861 2-A. -0.0007 0.0455 1.3867 1.3875 -39.0585 -39.0638 -41.8670 0.0002 -0.0018 -0.0917 0.9379 0.9327 -1.8706 0.0002 -0.0018 -0.0917 -0.2196 0.8835 0.9019 0.2363 -0.2144 5.0687 -0.0162 -0.3052 5.0300 -0.0051 -305.0924 -305.3352 -324.1761 -0.0128 -0.8689 0.0739 -2.3854 -0.0333 -0.8831 -101.4941 -99.6539 -99.3152 2.6464 0.8724 -0.0726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON209 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-329.0537729 S2=0.754968 S2-1=0. S2A=0.750019 RMSD=5.771e-09 Dipole=-0.0322766,-0.0045725,-0.5448951 Quadrupole=0.6898464,0.6959101,-1.3857565,-0.0018052,-0.1210443,-0.0181535 PG=C01 [X(C7H13N1)] 0 -1.274720072 0.6627442267 -0.7491641819 0 0.072951452 0.0116253666 1.2684983647 0 -1.2927347526 0.5301530118 0.8246388992 0 -1.2260019677 1.7064166785 -1.0684971468 0 -2.1404414932 0.1717489337 -1.2006289104 0 -1.5116714773 1.5150862097 1.2484792745 0 -2.0899094058 -0.1591980999 1.121759021 0 1.1461588446 0.7216189706 -0.8884184273 0 1.9996449313 0.1360648825 -1.2378405013 0 1.1164558499 1.6856025639 -1.4027052892 0 1.1627350846 0.9041519361 0.6801958259 0 2.1567279558 0.6297274622 1.0466576664 0 0.9820083082 1.9559093254 0.924683679 0 0.1360430864 0.0213724736 2.3638109796 0 0.2594741225 -1.4132016506 0.7530251886 0 1.2775870969 -1.7695630382 0.9417145341 0 -0.4427331542 -2.1102008504 1.220246614 0 -0.0118362415 -1.4068118617 -0.8028605599 0 0.7985298387 -1.8939581489 -1.350846168 0 -0.9672102563 -1.8749939054 -1.0506166807 0 -0.0665477502 -0.0103014864 -1.1537081815 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] UPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.2747,.6627,-.7492;.073,.0116,1.2685;-1.2927,.5302,.8246;-1.226,1.7064,-1.0685;-2.1404,.1717,-1.2006;-1.5117,1.5151,1.2485;-2.0899,-.1592,1.1218;1.1462,.7216,-.8884;1.9996,.1361,-1.2378;1.1165,1.6856,-1.4027;1.1627,.9042,.6802;2.1567,.6297,1.0467;.982,1.9559,.9247;.136,.0214,2.3638;.2595,-1.4132,.753;1.2776,-1.7696,.9417;-.4427,-2.1102,1.2202;-.0118,-1.4068,-.8029;.7985,-1.894,-1.3508;-.9672,-1.875,-1.0506;-.0665,-.0103,-1.1537; chk=Quinuclidine_rad.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Quinuclidine_rad.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 30 421.0984093244 21 21 21 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0190161597 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.512198 0.000000 1.579481 1.526755 0.000000 1.092520 3.165619 2.229801 0.000000 1.092873 3.319840 2.224583 1.791330 0.000000 2.184768 2.184451 1.094380 2.342348 2.863222 0.000000 2.200108 2.174553 1.094976 3.004010 2.346394 1.775851 0.000000 2.425595 2.511604 2.986541 2.574762 3.346875 3.501426 3.910088 0.000000 3.352262 3.163758 3.904983 3.591585 4.140407 4.518056 4.730681 1.092432 0.000000 2.681618 3.320607 3.478552 2.366271 3.597217 3.736965 4.478503 1.092995 1.791165 0.000000 2.835936 1.526542 2.487985 3.067184 3.871032 2.801542 3.450418 1.579286 2.229179 2.225148 0.000000 3.873100 2.184808 3.458034 4.132312 4.870904 3.779120 4.319951 2.184997 2.342501 2.862939 1.094360 0.000000 3.093035 2.173668 2.686493 2.985017 4.177305 2.552961 3.734862 2.199490 3.003986 2.346888 1.094820 1.775838 0.000000 3.477388 1.097171 2.160860 4.058975 4.232048 2.487993 2.555418 3.476733 4.056853 4.232909 2.160545 2.487600 2.555226 0.000000 2.986616 1.526642 2.488194 3.905970 3.476842 3.457933 2.688511 2.835138 3.064632 3.870940 2.488235 2.803453 3.449990 2.160525 0.000000 3.910174 2.174987 3.450935 4.731949 4.476745 4.320068 3.737074 3.093970 2.983831 4.178569 2.688928 2.557439 3.737218 2.555960 1.095058 0.000000 3.501429 2.184126 2.801870 4.518675 3.734990 3.779700 2.555250 3.871724 4.129541 4.870223 3.457673 3.780812 4.318622 2.487233 1.094166 1.775702 0.000000 2.425040 2.511908 2.835717 3.352156 2.679745 3.872336 3.095010 2.424560 2.572107 3.346025 2.986575 3.502982 3.908968 3.476980 1.579377 2.199487 2.184809 0.000000 3.346209 3.319439 3.870715 4.140187 3.595450 4.869816 4.179264 2.678792 2.361449 3.594026 3.476665 3.736538 4.475844 4.231555 2.224406 2.345379 2.863217 1.092837 0.000000 2.574015 3.165369 3.067129 3.590793 2.363923 4.132181 2.987244 3.351870 3.589100 4.140468 3.905897 4.520086 4.730442 4.058533 2.229603 3.003267 2.342481 1.092391 1.791183 0.000000 1.440946 2.426319 2.389452 2.073335 2.082397 3.191504 3.048592 1.441091 2.073078 2.082688 2.389679 3.192836 3.047157 3.523491 2.389571 3.048360 3.191669 1.440947 2.082159 2.073379 0.000000 C7H13N(1+,2) 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 98.0816 AuxInfo=1/0/N:3,11,15,1,8,18,2,21/E:(1,2,3)(4,5,6)/rA:21nCCCHHHHCHHCHHHCHHCHHN/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s11;s11;s2;s2;s15;s15;s15;s18;s18;s1s8s18;/rC:-1.3944,-.0884,.8202;-.0017,-.0416,-1.27;-1.4362,.0383,-.7536;-1.7563,-1.0619,1.1593;-1.9635,.7119,1.2999;-2.056,-.7739,-1.1459;-1.9,.9913,-1.0289;.7991,-1.1232,.8506;1.8329,-.9333,1.1483;.4077,-1.9918,1.3862;.6617,-1.2986,-.7129;1.6619,-1.451,-1.1299;.0587,-2.1871,-.9263;-.003,-.0774,-2.3666;.7712,1.1859,-.7942;1.8355,1.0989,-1.0365;.3886,2.1072,-1.2438;.5989,1.2918,.7722;1.5635,1.4094,1.2723;-.0715,2.1073,1.053;.0014,.0377,1.155; 2.5351081 2.4776902 2.4772492 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. One-electron integral symmetry used in STVInt NBasis= 386 RedAO= T EigKep= 5.51D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 410 410 410 410 410 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -328.832739591545 -328.836489948154 -0.003750356608 -328.836387673500 0.000102274653 -328.836766720125 -0.000379046625 -328.836767762557 -0.000001042432 -328.836768316540 -0.000000553982 -328.836768371895 -0.000000055355 -328.836768379588 -0.000000007694 -328.836768382306 -0.000000002717 -328.836768382479 -0.000000000174 -328.836768382496 -0.000000000017 -328.836768382 11 0.7550 3.271620704548e+02 -1.592673440688e+03 5.155952086865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572518592 LenY= 1572350051 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 14 -0.02229 -0.00571 0.01946 0.00278 0.00839 0.00266 0.00015 -0.02228 0.00276 0.00842 0.01940 0.00266 0.00013 0.00834 0.01941 0.00014 0.00265 -0.02230 0.00841 0.00278 0.17793 -25.05533 -6.41620 21.87382 12.44431 37.50783 11.88517 0.65585 -25.04979 12.35272 37.63795 21.80468 11.91167 0.59367 37.29835 21.81553 0.62096 11.86049 -25.06644 37.57360 12.43926 57.49028 -8.94036 -2.28946 7.80512 4.44044 13.38373 4.24092 0.23402 -8.93839 4.40776 13.43016 7.78045 4.25038 0.21184 13.30898 7.78432 0.22157 4.23212 -8.94433 13.40719 4.43864 20.51396 -8.35756 -2.14021 7.29632 4.15097 12.51127 3.96446 0.21877 -8.35571 4.12042 12.55467 7.27326 3.97331 0.19803 12.44139 7.27688 0.20713 3.95623 -8.36126 12.53320 4.14929 19.17669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.004382 -0.012393 -0.059978 0.008023 0.014213 -0.000724 -0.003304 -0.030645 0.013406 -0.009100 -0.068281 0.007320 -0.004340 -0.004231 -0.066028 0.007691 -0.006571 -0.036270 0.009601 -0.008898 -0.901532 -0.042692 -0.012355 -0.070097 0.000340 -0.004375 0.000976 0.003060 -0.014978 -0.005032 0.018753 -0.059613 -0.007068 0.004780 -0.004218 -0.063967 -0.007847 0.006165 -0.013455 0.000267 0.017150 -0.898607 0.047073 0.024747 0.130075 -0.008363 -0.009837 -0.000252 0.000244 0.045624 -0.008374 -0.009653 0.127894 -0.000251 -0.000440 0.008448 0.129995 0.000155 0.000407 0.049725 -0.009868 -0.008252 1.800139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.004424 0.000002 -0.000864 0.012899 -0.010850 0.008228 -0.006796 -0.018990 -0.009773 -0.002706 -0.003339 -0.003567 0.006396 0.000001 0.004243 0.000406 -0.004682 0.014569 0.013511 -0.003105 0.000146 0.036020 0.000063 0.016558 0.000475 -0.001371 0.005517 0.005476 -0.021326 -0.000506 0.000289 0.001936 -0.005494 0.000742 0.000012 -0.017567 -0.006207 -0.000017 -0.014357 0.001024 -0.000040 0.004426 0.007562 0.001219 -0.004453 0.000062 0.000583 0.003088 -0.004203 0.030935 0.000528 -0.002786 0.025758 0.003683 0.006432 0.000415 -0.002124 -0.002229 -0.006773 -0.031532 0.000743 -0.001811 0.088152 -0.0571 0.9965 -0.0606 0.8879 0.0229 -0.4595 0.4565 0.08 0.8861 -0.0434 -0.0229 0.0663 -5.824 -3.074 8.899 -2.078 -1.097 3.175 -1.943 -1.025 2.968 1 C 13 0.071 0.9969 -0.0328 0.9975 -0.071 6.0E-4 0.0017 0.0328 0.9995 -0.0124 -0.0124 0.0248 -1.663 -1.663 3.326 -0.593 -0.593 1.187 -0.555 -0.555 1.11 2 C 13 0.0557 0.9983 0.0176 0.9947 -0.054 -0.0873 0.0862 -0.0224 0.996 -0.0702 -0.0614 0.1316 -9.423 -8.237 17.66 -3.362 -2.939 6.302 -3.143 -2.748 5.891 3 C 13 -0.5838 0.7769 0.2358 0.1284 -0.1984 0.9717 0.8017 0.5976 0.0161 -0.0093 -0.0083 0.0176 -4.98 -4.435 9.416 -1.777 -1.583 3.36 -1.661 -1.479 3.141 4 H 1 0.0793 0.0505 0.9956 0.413 0.9073 -0.0789 0.9073 -0.4174 -0.0511 -0.0099 -0.0094 0.0193 -5.291 -4.996 10.287 -1.888 -1.783 3.671 -1.765 -1.667 3.431 5 H 1 0.7741 -0.5581 -0.2986 -0.0695 -0.5439 0.8363 0.6292 0.6266 0.4599 -0.0088 -0.0027 0.0115 -4.687 -1.451 6.138 -1.672 -0.518 2.19 -1.563 -0.484 2.047 6 H 1 0.8568 0.3732 -0.3557 0.0518 0.624 0.7797 -0.513 0.6865 -0.5154 -0.0085 -0.0028 0.0113 -4.555 -1.47 6.026 -1.625 -0.525 2.15 -1.519 -0.49 2.01 7 H 1 0.8358 0.5489 0.0095 -0.4775 0.7354 -0.4808 -0.2709 0.3973 0.8768 -0.0434 -0.0229 0.0662 -5.818 -3.069 8.888 -2.076 -1.095 3.171 -1.941 -1.024 2.965 8 C 13 0.3726 0.8819 -0.2889 0.1373 0.2555 0.957 0.9178 -0.3962 -0.0259 -0.0093 -0.0083 0.0176 -4.98 -4.431 9.411 -1.777 -1.581 3.358 -1.661 -1.478 3.139 9 H 1 -0.0459 0.0923 0.9947 0.9944 0.0993 0.0366 -0.0954 0.9908 -0.0963 -0.0099 -0.0094 0.0193 -5.296 -4.994 10.289 -1.89 -1.782 3.671 -1.766 -1.666 3.432 10 H 1 0.8914 0.4482 -0.067 -0.4531 0.8839 -0.1157 0.0074 0.1335 0.991 -0.0701 -0.0613 0.1314 -9.408 -8.222 17.63 -3.357 -2.934 6.291 -3.138 -2.743 5.881 11 C 13 0.0888 0.9339 -0.3463 0.5315 0.2497 0.8094 0.8424 -0.2559 -0.4742 -0.0088 -0.0027 0.0115 -4.681 -1.453 6.134 -1.67 -0.518 2.189 -1.561 -0.485 2.046 12 H 1 0.7611 -0.5398 0.3596 -0.5435 -0.2282 0.8078 0.3539 0.8103 0.4671 -0.0085 -0.0028 0.0113 -4.548 -1.471 6.019 -1.623 -0.525 2.148 -1.517 -0.491 2.008 13 H 1 -0.5051 0.8626 -0.0277 0.863 0.5048 -0.0173 9.0E-4 0.0327 0.9995 -0.0042 -0.0042 0.0085 -2.258 -2.257 4.515 -0.806 -0.805 1.611 -0.753 -0.753 1.506 14 H 1 0.8358 -0.5448 0.0676 0.5417 0.8385 0.059 -0.0888 -0.0127 0.996 -0.0702 -0.0614 0.1316 -9.422 -8.236 17.658 -3.362 -2.939 6.301 -3.143 -2.747 5.89 15 C 13 0.095 0.9459 0.3104 0.4936 -0.3155 0.8104 0.8645 0.0762 -0.4969 -0.0085 -0.0028 0.0113 -4.555 -1.471 6.026 -1.625 -0.525 2.15 -1.519 -0.491 2.01 16 H 1 0.8625 0.4066 0.3013 -0.4579 0.3736 0.8067 -0.2155 0.8337 -0.5085 -0.0088 -0.0027 0.0115 -4.687 -1.452 6.139 -1.673 -0.518 2.191 -1.564 -0.484 2.048 17 H 1 0.8928 -0.4503 -0.0148 0.4122 0.8031 0.4303 -0.1819 -0.3903 0.9026 -0.0434 -0.0229 0.0663 -5.821 -3.069 8.89 -2.077 -1.095 3.172 -1.942 -1.024 2.966 18 C 13 -0.0242 -0.0407 0.9989 -0.5809 0.8138 0.019 0.8136 0.5798 0.0434 -0.0099 -0.0094 0.0193 -5.295 -4.994 10.289 -1.889 -1.782 3.671 -1.766 -1.666 3.432 19 H 1 0.9586 0.1297 0.2534 -0.2601 0.0369 0.9649 -0.1158 0.9909 -0.0691 -0.0093 -0.0083 0.0176 -4.977 -4.434 9.412 -1.776 -1.582 3.358 -1.66 -1.479 3.139 20 H 1 PT1299S 2025-01-22T18:14:02.000 -14.52808 -10.29843 -10.29841 -10.29835 -10.25964 -10.25858 -10.25855 -10.25849 -1.08057 -0.87042 -0.83340 -0.83333 -0.69775 -0.69774 -0.67980 -0.59395 -0.56535 -0.56533 -0.54950 -0.47842 -0.47832 -0.46382 -0.44343 -0.44339 -0.42954 -0.42950 -0.42741 -0.37944 -0.36085 -0.36081 -0.31345 -0.00814 0.01385 0.01453 0.01454 0.03158 0.03159 0.03238 0.03952 0.03953 0.04380 0.07413 0.07447 0.07449 0.08388 0.09913 0.09915 0.10302 0.10530 0.11025 0.11029 0.11082 0.11999 0.12002 0.12566 0.12573 0.12861 0.13813 0.13817 0.14810 0.15477 0.15480 0.15627 0.16431 0.16442 0.16444 0.16702 0.17099 0.17102 0.18973 0.19497 0.19500 0.20402 0.20408 0.20492 0.22274 0.22282 0.22847 0.24094 0.24097 0.24712 0.26608 0.26621 0.27546 0.28124 0.28134 0.29677 0.31861 0.31957 0.31967 0.33590 0.33598 0.34503 0.35393 0.35520 0.35526 0.36042 0.37018 0.37027 0.38921 0.40909 0.40911 0.42383 0.42386 0.44979 0.44983 0.45477 0.46062 0.49793 0.50447 0.50449 0.52392 0.54114 0.54459 0.54467 0.55719 0.55727 0.56641 0.57384 0.57943 0.57956 0.60053 0.60067 0.62430 0.62442 0.62621 0.63324 0.63336 0.64467 0.66116 0.66594 0.66606 0.67378 0.68101 0.68103 0.68882 0.70785 0.70791 0.72589 0.73672 0.73679 0.75784 0.78316 0.79753 0.79761 0.81943 0.82478 0.82479 0.84590 0.87012 0.87638 0.87652 0.89041 0.90196 0.90209 0.91415 0.97164 0.99842 0.99854 1.03121 1.03132 1.04378 1.04417 1.05610 1.07821 1.07899 1.07930 1.11659 1.11674 1.12625 1.13643 1.13671 1.16331 1.16506 1.17922 1.17924 1.22511 1.23064 1.23079 1.28381 1.29013 1.29023 1.29998 1.30016 1.30527 1.34466 1.35882 1.35889 1.37378 1.37397 1.38488 1.40950 1.40968 1.40993 1.43306 1.43318 1.43360 1.46932 1.46953 1.49575 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4.55346 4.68795 4.70838 4.70857 4.80561 4.80588 4.87028 4.91473 4.98499 5.04602 5.04644 5.13809 5.13843 7.05468 7.06002 7.06021 7.14447 7.14457 7.22478 7.22507 7.25912 7.33449 7.34049 7.34071 7.39833 7.40123 7.40141 7.42677 7.42918 7.42955 7.48436 7.49909 7.49932 7.51168 7.54985 7.54992 7.56394 7.61158 7.63516 7.64451 7.64457 7.69498 7.69515 7.73913 7.73937 7.90499 7.91066 7.91105 10.29307 10.29322 10.45144 10.60659 10.60696 24.04515 24.13474 24.20686 24.20706 24.31208 24.31214 24.33641 35.92499 -14.51045 -10.29856 -10.29854 -10.29849 -10.25976 -10.25688 -10.25685 -10.25681 -1.05314 -0.86240 -0.82820 -0.82814 -0.69273 -0.69272 -0.66943 -0.57399 -0.56133 -0.56132 -0.53386 -0.47385 -0.47375 -0.46202 -0.44210 -0.44206 -0.41713 -0.41708 -0.39321 -0.37756 -0.35891 -0.35887 -0.17535 -0.00676 0.01514 0.01516 0.01523 0.03228 0.03229 0.03528 0.04018 0.04019 0.04594 0.07460 0.07509 0.07510 0.08615 0.09996 0.09998 0.10496 0.10733 0.11137 0.11141 0.11217 0.12097 0.12100 0.12696 0.12703 0.13072 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON209 GRUFOR 2025-01-22T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-328.8367684 S2=0.755035 S2-1=0. S2A=0.750019 RMSD=8.943e-09 Dipole=-0.0324194,-0.0046026,-0.5482396 Quadrupole=0.6640742,0.6700811,-1.3341553,-0.00165,-0.1165574,-0.0174957 PG=C01 [X(C7H13N1)] 0 -1.274720072 0.6627442267 -0.7491641819 0 0.072951452 0.0116253666 1.2684983647 0 -1.2927347526 0.5301530118 0.8246388992 0 -1.2260019677 1.7064166785 -1.0684971468 0 -2.1404414932 0.1717489337 -1.2006289104 0 -1.5116714773 1.5150862097 1.2484792745 0 -2.0899094058 -0.1591980999 1.121759021 0 1.1461588446 0.7216189706 -0.8884184273 0 1.9996449313 0.1360648825 -1.2378405013 0 1.1164558499 1.6856025639 -1.4027052892 0 1.1627350846 0.9041519361 0.6801958259 0 2.1567279558 0.6297274622 1.0466576664 0 0.9820083082 1.9559093254 0.924683679 0 0.1360430864 0.0213724736 2.3638109796 0 0.2594741225 -1.4132016506 0.7530251886 0 1.2775870969 -1.7695630382 0.9417145341 0 -0.4427331542 -2.1102008504 1.220246614 0 -0.0118362415 -1.4068118617 -0.8028605599 0 0.7985298387 -1.8939581489 -1.350846168 0 -0.9672102563 -1.8749939054 -1.0506166807 0 -0.0665477502 -0.0103014864 -1.1537081815