Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 31 31 217 (6D, 7F) 6-31+G(d,p) 57 57 C1[X(C7H13N)] C1[X(C7H13N)] RM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 98.0816 0 1 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:-.7897,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3453;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1334,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.971;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1414;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=Quinuclidine.log chk=Quinuclidine.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 1.5476 1.0982 1.0982 1.4679 1.5304 1.5302 1.0972 1.5303 1.0984 1.0985 1.0982 1.0982 1.5476 1.4677 1.0985 1.0984 1.0985 1.0984 1.5476 1.0982 1.0982 1.4677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 111.2377 111.2407 111.8012 106.9689 107.685 107.6819 108.7658 110.1606 108.7668 110.1655 108.7742 110.1681 108.1216 110.9753 110.9722 109.9164 109.9075 106.9521 106.9642 111.2309 107.6932 111.229 107.6905 111.8081 108.121 109.9106 109.9103 110.9716 110.9799 106.9517 109.907 109.9128 108.1246 106.9503 110.9753 110.9748 111.2338 111.23 111.8023 106.9667 107.6907 107.6925 109.1818 109.1774 109.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -120.3683 0.2508 119.0255 120.4883 -118.8926 -0.1179 0.0609 120.68 -120.5453 -59.6779 59.6137 62.8039 -177.9045 177.8385 -62.8699 59.1291 -62.1483 -179.6026 179.9658 58.6883 -58.766 -59.1936 179.5289 62.0746 -59.208 179.5229 62.0709 179.9583 58.6893 -58.7627 59.1101 -62.159 -179.6109 -179.6005 -62.1509 59.1258 62.0821 179.5317 -59.1917 -58.7645 58.6851 179.9617 -120.3628 0.2465 119.0232 120.512 -118.8787 -0.102 0.077 120.6863 -120.537 -177.9188 62.7905 -62.8812 177.8281 59.5979 -59.6928 120.499 -120.37 0.0643 -0.1105 119.0205 -120.5452 -118.8847 0.2464 120.6807 -59.6887 59.6048 177.8297 -62.8768 62.7894 -177.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 347 217 419.5803971295 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 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00342 0.00687 0.00687 0.02277 0.02278 0.02579 0.03545 0.03545 0.03927 0.04521 0.04521 0.04688 0.04915 0.05160 0.05160 0.05588 0.05588 0.06810 0.07575 0.07576 0.07576 0.07625 0.08098 0.08098 0.08344 0.08613 0.08613 0.09465 0.09465 0.09492 0.10878 0.13134 0.13135 0.18048 0.18049 0.24812 0.24814 0.27454 0.27863 0.28042 0.28048 0.33853 0.33854 0.33854 0.33855 0.33855 0.33855 0.33884 0.33884 0.33885 0.33886 0.33886 0.33887 0.33990 0.34061 0.34076 0.34089 Linear search 1 2 0.00032824 0.00000016 0.00000020 0.00000012 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 2.92460 2.07527 2.07523 2.77394 2.89199 2.89175 2.07347 2.89182 2.07576 2.07578 2.07526 2.07522 2.92450 2.77363 2.07579 2.07576 2.07577 2.07575 2.92458 2.07525 2.07521 2.77360 1.94146 1.94152 1.95130 1.86696 1.87946 1.87940 1.89832 1.92266 1.89834 1.92275 1.89847 1.92280 1.88708 1.93688 1.93683 1.91840 1.91825 1.86667 1.86688 1.94134 1.87960 1.94131 1.87955 1.95142 1.88707 1.91830 1.91830 1.93682 1.93696 1.86666 1.91824 1.91834 1.88713 1.86663 1.93689 1.93688 1.94140 1.94133 1.95132 1.86692 1.87956 1.87959 1.90558 1.90550 1.90553 -2.10082 0.00438 2.07739 2.10292 -2.07507 -0.00206 0.00106 2.10626 -2.10391 -1.04158 1.04045 1.09614 -3.10502 3.10387 -1.09729 1.03200 -1.08469 -3.13466 3.14100 1.02430 -1.02566 -1.03312 3.13337 1.08341 -1.03338 3.13327 1.08334 3.14087 1.02432 -1.02560 1.03167 -1.08488 -3.13480 -3.13462 -1.08474 1.03194 1.08354 3.13342 -1.03309 -1.02563 1.02425 3.14092 -2.10073 0.00430 2.07735 2.10333 -2.07482 -0.00178 0.00134 2.10637 -2.10377 -3.10527 1.09590 -1.09748 3.10369 1.04018 -1.04184 2.10310 -2.10085 0.00112 -0.00193 2.07730 -2.10391 -2.07493 0.00430 2.10627 -1.04176 1.04030 3.10371 -1.09741 1.09588 -3.10524 0.00024 0.00004 0.00005 -0.00010 -0.00013 -0.00008 0.00012 -0.00011 0.00016 0.00017 0.00005 0.00007 0.00027 -0.00005 0.00016 0.00017 0.00016 0.00016 0.00025 0.00005 0.00006 -0.00004 -0.00007 -0.00008 0.00001 0.00003 0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00005 0.00006 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00006 -0.00006 -0.00001 0.00002 0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00005 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 0.00005 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00000 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00000 0.00006 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00085 0.00012 0.00015 -0.00025 -0.00048 -0.00029 0.00035 -0.00043 0.00048 0.00050 0.00015 0.00019 0.00101 -0.00011 0.00047 0.00051 0.00048 0.00048 0.00089 0.00015 0.00017 -0.00005 -0.00078 -0.00076 0.00014 0.00011 0.00064 0.00075 0.00020 -0.00019 0.00023 -0.00016 0.00018 -0.00025 -0.00022 -0.00003 -0.00001 -0.00017 -0.00008 0.00051 0.00008 -0.00058 0.00042 -0.00052 0.00068 -0.00002 -0.00016 -0.00006 -0.00022 0.00006 -0.00012 0.00051 -0.00012 -0.00016 -0.00021 0.00055 -0.00003 -0.00003 -0.00076 -0.00060 0.00008 0.00014 0.00062 0.00059 -0.00016 0.00001 -0.00007 -0.00026 -0.00063 -0.00002 0.00063 0.00026 0.00087 0.00010 -0.00027 0.00035 -0.00009 -0.00027 -0.00055 -0.00072 0.00026 0.00009 0.00015 0.00042 -0.00005 -0.00003 0.00024 -0.00023 -0.00031 -0.00004 -0.00051 -0.00014 -0.00008 -0.00052 0.00006 0.00012 -0.00033 0.00035 0.00042 -0.00003 0.00006 0.00056 0.00030 -0.00041 0.00009 -0.00017 -0.00018 0.00032 0.00006 -0.00026 -0.00040 0.00019 0.00037 0.00022 0.00081 -0.00013 -0.00028 0.00031 -0.00042 -0.00030 0.00024 0.00036 0.00004 0.00016 0.00020 -0.00052 -0.00012 0.00050 -0.00022 0.00018 -0.00015 -0.00087 -0.00047 0.00029 0.00006 0.00077 0.00055 -0.00000 -0.00023 0.00085 0.00012 0.00015 -0.00025 -0.00048 -0.00029 0.00035 -0.00043 0.00048 0.00050 0.00015 0.00019 0.00101 -0.00011 0.00047 0.00051 0.00048 0.00048 0.00089 0.00015 0.00017 -0.00005 -0.00078 -0.00076 0.00014 0.00010 0.00064 0.00075 0.00020 -0.00019 0.00023 -0.00016 0.00018 -0.00025 -0.00022 -0.00003 -0.00001 -0.00017 -0.00008 0.00051 0.00008 -0.00058 0.00042 -0.00052 0.00068 -0.00002 -0.00016 -0.00006 -0.00022 0.00006 -0.00012 0.00051 -0.00012 -0.00016 -0.00021 0.00055 -0.00003 -0.00003 -0.00076 -0.00060 0.00008 0.00014 0.00062 0.00059 -0.00016 0.00001 -0.00007 -0.00026 -0.00063 -0.00002 0.00062 0.00026 0.00087 0.00010 -0.00027 0.00035 -0.00009 -0.00027 -0.00055 -0.00072 0.00027 0.00009 0.00015 0.00042 -0.00005 -0.00003 0.00024 -0.00023 -0.00031 -0.00004 -0.00051 -0.00014 -0.00008 -0.00052 0.00006 0.00012 -0.00033 0.00035 0.00042 -0.00003 0.00006 0.00056 0.00030 -0.00041 0.00009 -0.00017 -0.00018 0.00032 0.00006 -0.00026 -0.00040 0.00019 0.00037 0.00022 0.00081 -0.00013 -0.00028 0.00031 -0.00042 -0.00030 0.00024 0.00036 0.00004 0.00016 0.00020 -0.00052 -0.00012 0.00050 -0.00022 0.00018 -0.00015 -0.00087 -0.00047 0.00029 0.00006 0.00077 0.00055 -0.00000 -0.00023 2.92546 2.07539 2.07538 2.77369 2.89151 2.89146 2.07382 2.89139 2.07624 2.07628 2.07541 2.07542 2.92551 2.77352 2.07626 2.07627 2.07626 2.07624 2.92548 2.07541 2.07538 2.77354 1.94068 1.94075 1.95144 1.86706 1.88009 1.88015 1.89852 1.92248 1.89857 1.92259 1.89865 1.92255 1.88686 1.93685 1.93682 1.91823 1.91816 1.86718 1.86696 1.94076 1.88002 1.94079 1.88024 1.95140 1.88690 1.91824 1.91808 1.93688 1.93684 1.86716 1.91812 1.91818 1.88693 1.86718 1.93685 1.93685 1.94063 1.94073 1.95140 1.86706 1.88018 1.88018 1.90542 1.90552 1.90546 -2.10109 0.00374 2.07737 2.10354 -2.07481 -0.00119 0.00117 2.10600 -2.10357 -1.04167 1.04019 1.09558 -3.10574 3.10413 -1.09719 1.03215 -1.08427 -3.13470 3.14096 1.02455 -1.02589 -1.03344 3.13333 1.08290 -1.03352 3.13319 1.08282 3.14092 1.02444 -1.02593 1.03201 -1.08446 -3.13484 -3.13456 -1.08417 1.03224 1.08312 3.13351 -1.03326 -1.02581 1.02457 3.14099 -2.10098 0.00390 2.07753 2.10370 -2.07461 -0.00097 0.00121 2.10609 -2.10346 -3.10569 1.09560 -1.09725 3.10404 1.04022 -1.04168 2.10330 -2.10137 0.00100 -0.00143 2.07708 -2.10373 -2.07508 0.00343 2.10581 -1.04148 1.04036 3.10449 -1.09686 1.09588 -3.10547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000062 0.001053 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.280289e-06 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 1.5476 1.0982 1.0982 1.4679 1.5304 1.5302 1.0972 1.5303 1.0984 1.0985 1.0982 1.0982 1.5476 1.4677 1.0985 1.0984 1.0985 1.0984 1.5476 1.0982 1.0982 1.4677 -DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 18 111.2377 111.2407 111.8012 106.9689 107.685 107.6819 108.7658 110.1606 108.7668 110.1655 108.7742 110.1681 108.1216 110.9753 110.9722 109.9164 109.9075 106.9521 106.9642 111.2309 107.6932 111.229 107.6905 111.8081 108.121 109.9106 109.9103 110.9716 110.9799 106.9517 109.907 109.9128 108.1246 106.9503 110.9753 110.9748 111.2338 111.23 111.8023 106.9667 107.6907 107.6925 109.1818 109.1774 109.1787 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; 0.000000 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; 0.000000 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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 Closed 1 1 1 -328.877997861595 -328.955141339773 -0.077143478178 -329.078007030343 -0.122865690570 -329.081302859755 -0.003295829412 -329.081584657907 -0.000281798151 -329.081648244885 -0.000063586978 -329.081649798353 -0.000001553468 -329.081649991936 -0.000000193583 -329.081649992898 -0.000000000962 -329.081649993996 -0.000000001098 -329.081649993996 -0.000000000000 -329.081649994 11 3.254173081779e+02 -1.600490690415e+03 5.264113351133e+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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT368.900S 2025-01-22T17:16:54.000 -14.40233 -10.27437 -10.27434 -10.27433 -10.25611 -10.24711 -10.24709 -10.24708 -0.94928 -0.80646 -0.75681 -0.75680 -0.62948 -0.62948 -0.61780 -0.51618 -0.49625 -0.49625 -0.49264 -0.41197 -0.40625 -0.40625 -0.38619 -0.38617 -0.38089 -0.38087 -0.35699 -0.32568 -0.30659 -0.30656 -0.22601 -0.01599 -0.00686 -0.00400 -0.00399 0.01050 0.01051 0.02116 0.03162 0.03162 0.05053 0.06250 0.06250 0.06742 0.06811 0.07364 0.07365 0.10566 0.10789 0.11097 0.11098 0.12128 0.12246 0.12247 0.13974 0.13974 0.15621 0.17206 0.17206 0.18779 0.18779 0.20769 0.21900 0.21904 0.22774 0.23240 0.24460 0.24462 0.24850 0.28149 0.28150 0.28342 0.28738 0.28738 0.29435 0.33298 0.35324 0.35325 0.35899 0.36448 0.36451 0.40274 0.40276 0.41633 0.46561 0.60805 0.60806 0.65089 0.65091 0.66607 0.67318 0.68924 0.68925 0.73360 0.74298 0.74298 0.77102 0.77105 0.80335 0.80717 0.80719 0.84498 0.85891 0.89465 0.89467 0.90344 0.93004 0.95635 0.95636 0.96584 0.96586 1.01508 1.03799 1.05125 1.05128 1.05730 1.09564 1.09567 1.12706 1.12710 1.16948 1.24187 1.24189 1.30215 1.38339 1.40778 1.41839 1.41843 1.50392 1.51275 1.54527 1.54530 1.60954 1.60958 1.70327 1.78410 1.78418 1.81229 1.82509 1.82512 1.83692 1.86533 1.86535 1.88766 1.88771 1.89533 1.96054 1.96058 1.99719 2.02404 2.02415 2.03982 2.08671 2.09510 2.09511 2.18350 2.18353 2.24318 2.24319 2.26691 2.30643 2.33508 2.33510 2.37911 2.41192 2.41282 2.41288 2.43505 2.43509 2.44280 2.44836 2.51197 2.51200 2.52820 2.59071 2.59077 2.61006 2.63162 2.63163 2.63749 2.74189 2.74193 2.74490 2.77967 2.77968 2.78320 2.83044 2.83048 2.83463 2.87498 2.87500 2.99344 2.99345 3.05273 3.05277 3.06415 3.27704 3.28990 3.28992 3.35873 3.39308 3.39310 3.39825 3.43972 3.43975 3.48130 3.52369 3.53998 3.54000 4.27843 4.46048 4.46050 4.55947 4.67231 4.85134 4.85135 4.98061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N -0.158489 0.035885 -0.352401 0.145917 0.145945 0.147271 0.147219 -0.158787 0.145915 0.145915 -0.352429 0.147250 0.147234 0.144679 -0.352398 0.147220 0.147240 -0.158410 0.145894 0.145895 -0.406566 -0.00000 6.61878993e-01 -2.37015086e-04 1.02206962e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6823 -0.0006 0.0026 1.6823 -56.0271 -49.0934 -49.0949 0.0007 -0.0119 0.0001 -4.6220 2.3118 2.3102 0.0007 -0.0119 0.0001 11.9970 -1.9164 -1.7314 -2.5302 -0.0028 0.0259 -2.5226 1.9175 1.7150 -0.0028 -406.4255 -358.1768 -358.1731 0.0039 -0.0584 -0.4484 0.0003 -0.3900 0.0032 -121.7520 -121.7495 -119.3893 -0.0021 0.3820 0.4467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -329.08165 9.656E-9 1.451E-4 -3.436327,1.7187534,1.7175735,-0.0005688,0.008822,0.0000818 C01 [X(C7H13N1)] 0.661879 0.0002397 -0.001023 -0.000423863 0.000300090 -0.000058724 -0.000353593 -0.000047765 -0.000005740 0.000243598 0.000123039 -0.000029566 0.000073038 -0.000054343 0.000060462 0.000070669 -0.000091564 -0.000026602 0.000041720 0.000000440 0.000165592 0.000043226 -0.000086831 -0.000143741 -0.000407775 -0.000169257 -0.000136563 0.000041447 0.000074343 0.000002359 0.000040723 0.000015340 0.000094828 0.000257373 -0.000044196 -0.000104576 0.000040269 0.000144882 -0.000073248 0.000036315 -0.000089320 0.000149478 0.000118214 0.000002882 -0.000005251 0.000255733 -0.000019781 0.000115486 0.000037249 0.000167018 0.000001515 0.000040388 -0.000145907 -0.000082960 -0.000393004 -0.000062645 0.000209288 0.000066652 0.000071619 -0.000052883 0.000050681 -0.000035998 -0.000081519 0.000120940 -0.000052045 0.000002363 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C7H13N)] RM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; 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.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 1.5476 1.0982 1.0982 1.4679 1.5304 1.5302 1.0972 1.5303 1.0984 1.0985 1.0982 1.0982 1.5476 1.4677 1.0985 1.0984 1.0985 1.0984 1.5476 1.0982 1.0982 1.4677 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 18 111.2377 111.2407 111.8012 106.9689 107.685 107.6819 108.7658 110.1606 108.7668 110.1655 108.7742 110.1681 108.1216 110.9753 110.9722 109.9164 109.9075 106.9521 106.9642 111.2309 107.6932 111.229 107.6905 111.8081 108.121 109.9106 109.9103 110.9716 110.9799 106.9517 109.907 109.9128 108.1246 106.9503 110.9753 110.9748 111.2338 111.23 111.8023 106.9667 107.6907 107.6925 109.1818 109.1774 109.1787 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 -120.3683 0.2508 119.0255 120.4883 -118.8926 -0.1179 0.0609 120.68 -120.5453 -59.6779 59.6137 62.8039 -177.9045 177.8385 -62.8699 59.1291 -62.1483 -179.6026 179.9658 58.6883 -58.766 -59.1936 179.5289 62.0746 -59.208 179.5229 62.0709 179.9583 58.6893 -58.7627 59.1101 -62.159 -179.6109 -179.6005 -62.1509 59.1258 62.0821 179.5317 -59.1917 -58.7645 58.6851 179.9617 -120.3628 0.2465 119.0232 120.512 -118.8787 -0.102 0.077 120.6863 -120.537 -177.9188 62.7905 -62.8812 177.8281 59.5979 -59.6928 120.499 -120.37 0.0643 -0.1105 119.0205 -120.5452 -118.8847 0.2464 120.6807 -59.6887 59.6048 177.8297 -62.8768 62.7894 -177.9171 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. -0.00041 0.00425 0.00429 0.02004 0.02009 0.02315 0.03040 0.03048 0.03806 0.03844 0.03844 0.04053 0.04123 0.04345 0.04348 0.04917 0.04921 0.05674 0.06268 0.06271 0.06587 0.07264 0.07431 0.07505 0.07510 0.08117 0.08119 0.08886 0.09738 0.09882 0.09885 0.10441 0.10472 0.20305 0.20316 0.22836 0.22845 0.23879 0.23889 0.26638 0.27937 0.28886 0.28907 0.31884 0.32615 0.32770 0.32772 0.32813 0.32969 0.32972 0.33022 0.33127 0.33131 0.33328 0.33617 0.33620 0.34574 Angle between quadratic step and forces= 42.40 degrees. 1 2 0.00035880 0.00000023 0.00000030 0.00000020 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 2.92460 2.07527 2.07523 2.77394 2.89199 2.89175 2.07347 2.89182 2.07576 2.07578 2.07526 2.07522 2.92450 2.77363 2.07579 2.07576 2.07577 2.07575 2.92458 2.07525 2.07521 2.77360 1.94146 1.94152 1.95130 1.86696 1.87946 1.87940 1.89832 1.92266 1.89834 1.92275 1.89847 1.92280 1.88708 1.93688 1.93683 1.91840 1.91825 1.86667 1.86688 1.94134 1.87960 1.94131 1.87955 1.95142 1.88707 1.91830 1.91830 1.93682 1.93696 1.86666 1.91824 1.91834 1.88713 1.86663 1.93689 1.93688 1.94140 1.94133 1.95132 1.86692 1.87956 1.87959 1.90558 1.90550 1.90553 -2.10082 0.00438 2.07739 2.10292 -2.07507 -0.00206 0.00106 2.10626 -2.10391 -1.04158 1.04045 1.09614 -3.10502 3.10387 -1.09729 1.03200 -1.08469 -3.13466 3.14100 1.02430 -1.02566 -1.03312 3.13337 1.08341 -1.03338 3.13327 1.08334 3.14087 1.02432 -1.02560 1.03167 -1.08488 -3.13480 -3.13462 -1.08474 1.03194 1.08354 3.13342 -1.03309 -1.02563 1.02425 3.14092 -2.10073 0.00430 2.07735 2.10333 -2.07482 -0.00178 0.00134 2.10637 -2.10377 -3.10527 1.09590 -1.09748 3.10369 1.04018 -1.04184 2.10310 -2.10085 0.00112 -0.00193 2.07730 -2.10391 -2.07493 0.00430 2.10627 -1.04176 1.04030 3.10371 -1.09741 1.09588 -3.10524 0.00024 0.00004 0.00005 -0.00010 -0.00013 -0.00008 0.00012 -0.00011 0.00016 0.00017 0.00005 0.00007 0.00027 -0.00005 0.00016 0.00017 0.00016 0.00016 0.00025 0.00005 0.00006 -0.00004 -0.00007 -0.00008 0.00001 0.00003 0.00005 0.00006 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00005 0.00006 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00006 -0.00006 -0.00001 0.00002 0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 0.00003 0.00002 0.00005 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 0.00005 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00000 0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00000 0.00006 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00129 0.00010 0.00013 -0.00067 -0.00055 -0.00032 0.00044 -0.00046 0.00045 0.00048 0.00012 0.00016 0.00139 -0.00041 0.00044 0.00049 0.00046 0.00046 0.00129 0.00012 0.00014 -0.00039 -0.00103 -0.00101 0.00004 0.00030 0.00083 0.00099 0.00022 -0.00017 0.00025 -0.00023 0.00024 -0.00029 -0.00031 -0.00019 -0.00018 -0.00004 0.00003 0.00070 0.00029 -0.00079 0.00062 -0.00075 0.00085 -0.00013 -0.00025 0.00007 -0.00012 -0.00011 -0.00030 0.00072 0.00002 -0.00007 -0.00028 0.00075 -0.00021 -0.00021 -0.00098 -0.00078 -0.00004 0.00038 0.00077 0.00076 0.00003 0.00019 0.00005 -0.00018 -0.00054 0.00010 0.00078 0.00043 0.00106 0.00020 -0.00016 0.00047 -0.00032 -0.00013 -0.00102 -0.00083 0.00024 0.00043 0.00015 0.00060 -0.00025 -0.00010 0.00035 -0.00050 -0.00040 0.00005 -0.00080 -0.00029 -0.00004 -0.00088 -0.00008 0.00017 -0.00067 0.00027 0.00052 -0.00032 -0.00010 0.00079 0.00032 -0.00064 0.00025 -0.00022 -0.00033 0.00056 0.00009 -0.00012 -0.00026 0.00037 0.00053 0.00039 0.00102 0.00004 -0.00010 0.00053 -0.00054 -0.00082 0.00054 0.00026 0.00011 -0.00017 0.00020 -0.00049 -0.00008 0.00048 -0.00021 0.00020 -0.00020 -0.00089 -0.00048 0.00008 0.00025 0.00081 0.00098 -0.00040 -0.00023 0.00129 0.00010 0.00013 -0.00067 -0.00055 -0.00032 0.00044 -0.00046 0.00045 0.00048 0.00012 0.00016 0.00139 -0.00041 0.00044 0.00049 0.00046 0.00046 0.00129 0.00012 0.00014 -0.00039 -0.00103 -0.00101 0.00004 0.00030 0.00083 0.00099 0.00022 -0.00017 0.00025 -0.00023 0.00024 -0.00029 -0.00031 -0.00019 -0.00018 -0.00004 0.00003 0.00070 0.00029 -0.00079 0.00062 -0.00075 0.00085 -0.00013 -0.00025 0.00007 -0.00012 -0.00011 -0.00030 0.00072 0.00002 -0.00007 -0.00028 0.00075 -0.00021 -0.00021 -0.00098 -0.00078 -0.00004 0.00038 0.00077 0.00076 0.00003 0.00019 0.00005 -0.00018 -0.00054 0.00010 0.00078 0.00043 0.00106 0.00020 -0.00016 0.00047 -0.00032 -0.00013 -0.00102 -0.00083 0.00024 0.00043 0.00015 0.00060 -0.00025 -0.00010 0.00035 -0.00050 -0.00040 0.00005 -0.00080 -0.00029 -0.00004 -0.00088 -0.00008 0.00017 -0.00067 0.00027 0.00052 -0.00032 -0.00010 0.00079 0.00032 -0.00064 0.00025 -0.00022 -0.00033 0.00056 0.00009 -0.00012 -0.00026 0.00037 0.00053 0.00039 0.00102 0.00004 -0.00010 0.00053 -0.00054 -0.00082 0.00054 0.00026 0.00011 -0.00017 0.00020 -0.00049 -0.00008 0.00048 -0.00021 0.00020 -0.00020 -0.00089 -0.00048 0.00008 0.00025 0.00081 0.00098 -0.00040 -0.00023 2.92590 2.07536 2.07536 2.77327 2.89144 2.89143 2.07391 2.89135 2.07622 2.07625 2.07539 2.07538 2.92589 2.77322 2.07623 2.07625 2.07623 2.07621 2.92587 2.07537 2.07535 2.77321 1.94044 1.94051 1.95134 1.86726 1.88029 1.88039 1.89854 1.92249 1.89859 1.92252 1.89870 1.92251 1.88677 1.93669 1.93665 1.91837 1.91827 1.86737 1.86717 1.94055 1.88022 1.94057 1.88041 1.95129 1.88682 1.91837 1.91817 1.93671 1.93667 1.86738 1.91826 1.91827 1.88685 1.86739 1.93667 1.93667 1.94041 1.94055 1.95128 1.86730 1.88033 1.88035 1.90561 1.90570 1.90558 -2.10100 0.00384 2.07748 2.10370 -2.07464 -0.00100 0.00126 2.10610 -2.10344 -1.04190 1.04032 1.09512 -3.10585 3.10411 -1.09685 1.03215 -1.08409 -3.13491 3.14090 1.02466 -1.02616 -1.03353 3.13342 1.08260 -1.03367 3.13322 1.08246 3.14079 1.02449 -1.02627 1.03194 -1.08436 -3.13512 -3.13472 -1.08395 1.03226 1.08290 3.13367 -1.03331 -1.02596 1.02481 3.14101 -2.10084 0.00404 2.07772 2.10386 -2.07444 -0.00076 0.00139 2.10627 -2.10323 -3.10580 1.09508 -1.09694 3.10395 1.04029 -1.04201 2.10330 -2.10135 0.00104 -0.00145 2.07709 -2.10371 -2.07513 0.00341 2.10580 -1.04169 1.04055 3.10452 -1.09642 1.09548 -3.10547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000062 0.001322 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.622043e-06 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 1.5476 1.0982 1.0982 1.4679 1.5304 1.5302 1.0972 1.5303 1.0984 1.0985 1.0982 1.0982 1.5476 1.4677 1.0985 1.0984 1.0985 1.0984 1.5476 1.0982 1.0982 1.4677 -DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 18 111.2377 111.2407 111.8012 106.9689 107.685 107.6819 108.7658 110.1606 108.7668 110.1655 108.7742 110.1681 108.1216 110.9753 110.9722 109.9164 109.9075 106.9521 106.9642 111.2309 107.6932 111.229 107.6905 111.8081 108.121 109.9106 109.9103 110.9716 110.9799 106.9517 109.907 109.9128 108.1246 106.9503 110.9753 110.9748 111.2338 111.23 111.8023 106.9667 107.6907 107.6925 109.1818 109.1774 109.1787 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 -120.3683 0.2508 119.0255 120.4883 -118.8926 -0.1179 0.0609 120.68 -120.5453 -59.6779 59.6137 62.8039 -177.9045 177.8385 -62.8699 59.1291 -62.1483 -179.6026 179.9658 58.6883 -58.766 -59.1936 179.5289 62.0746 -59.208 179.5229 62.0709 179.9583 58.6893 -58.7627 59.1101 -62.159 -179.6109 -179.6005 -62.1509 59.1258 62.0821 179.5317 -59.1917 -58.7645 58.6851 179.9617 -120.3628 0.2465 119.0232 120.512 -118.8787 -0.102 0.077 120.6863 -120.537 -177.9188 62.7905 -62.8812 177.8281 59.5979 -59.6928 120.499 -120.37 0.0643 -0.1105 119.0205 -120.5452 -118.8847 0.2464 120.6807 -59.6887 59.6048 177.8297 -62.8768 62.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 217 A 217 A 217 347 217 31 31 419.5803971295 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 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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 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 Closed 1 1 1 -329.081649994001 -329.081649994 1 3.254173080532e+02 -1.600490690380e+03 5.264113352037e+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. 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: Closed 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 ints in memory in canonical form, NReq=292302336. 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= 8.74D-15 1.52D-09 XBig12= 5.15D+01 1.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.74D-15 1.52D-09 XBig12= 3.57D+00 4.91D-01. 63 vectors produced by pass 2 Test12= 8.74D-15 1.52D-09 XBig12= 6.24D-02 5.68D-02. 63 vectors produced by pass 3 Test12= 8.74D-15 1.52D-09 XBig12= 6.49D-04 4.05D-03. 63 vectors produced by pass 4 Test12= 8.74D-15 1.52D-09 XBig12= 3.06D-06 2.86D-04. 63 vectors produced by pass 5 Test12= 8.74D-15 1.52D-09 XBig12= 9.92D-09 1.47D-05. 14 vectors produced by pass 6 Test12= 8.74D-15 1.52D-09 XBig12= 2.15D-11 6.81D-07. 3 vectors produced by pass 7 Test12= 8.74D-15 1.52D-09 XBig12= 5.49D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-15 Solved reduced A of dimension 395 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.736 -0.030 110.392 -0.020 0.136 110.344 107.223 0.001 112.167 -0.009 -0.002 112.163 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT3007.500S 2025-01-22T17:21:08.000 -14.40233 -10.27437 -10.27434 -10.27433 -10.25611 -10.24711 -10.24709 -10.24708 -0.94928 -0.80646 -0.75681 -0.75680 -0.62948 -0.62948 -0.61780 -0.51618 -0.49625 -0.49625 -0.49264 -0.41197 -0.40625 -0.40625 -0.38619 -0.38617 -0.38089 -0.38087 -0.35699 -0.32568 -0.30659 -0.30656 -0.22601 -0.01599 -0.00686 -0.00400 -0.00399 0.01050 0.01051 0.02116 0.03162 0.03162 0.05053 0.06250 0.06250 0.06742 0.06811 0.07364 0.07365 0.10566 0.10789 0.11097 0.11098 0.12128 0.12246 0.12247 0.13974 0.13974 0.15621 0.17206 0.17206 0.18779 0.18779 0.20769 0.21900 0.21904 0.22774 0.23240 0.24460 0.24462 0.24850 0.28149 0.28150 0.28342 0.28738 0.28738 0.29435 0.33298 0.35324 0.35325 0.35899 0.36448 0.36451 0.40274 0.40276 0.41633 0.46561 0.60805 0.60806 0.65089 0.65091 0.66607 0.67318 0.68924 0.68925 0.73360 0.74298 0.74298 0.77102 0.77105 0.80335 0.80717 0.80719 0.84498 0.85891 0.89465 0.89467 0.90344 0.93004 0.95635 0.95636 0.96584 0.96586 1.01508 1.03799 1.05125 1.05128 1.05730 1.09564 1.09567 1.12706 1.12710 1.16948 1.24187 1.24189 1.30215 1.38339 1.40778 1.41839 1.41843 1.50392 1.51275 1.54527 1.54530 1.60954 1.60958 1.70327 1.78410 1.78418 1.81229 1.82509 1.82512 1.83692 1.86533 1.86535 1.88766 1.88771 1.89533 1.96054 1.96058 1.99719 2.02404 2.02415 2.03982 2.08671 2.09510 2.09511 2.18350 2.18353 2.24318 2.24319 2.26691 2.30643 2.33508 2.33510 2.37911 2.41192 2.41282 2.41288 2.43505 2.43509 2.44280 2.44836 2.51197 2.51200 2.52820 2.59071 2.59077 2.61006 2.63162 2.63163 2.63749 2.74189 2.74193 2.74490 2.77967 2.77968 2.78320 2.83044 2.83048 2.83463 2.87498 2.87500 2.99344 2.99345 3.05273 3.05277 3.06415 3.27704 3.28990 3.28992 3.35873 3.39308 3.39310 3.39825 3.43972 3.43975 3.48130 3.52369 3.53998 3.54000 4.27843 4.46048 4.46050 4.55947 4.67231 4.85134 4.85135 4.98061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N -0.158489 0.035885 -0.352401 0.145917 0.145945 0.147271 0.147219 -0.158787 0.145915 0.145915 -0.352429 0.147250 0.147234 0.144679 -0.352398 0.147220 0.147240 -0.158410 0.145894 0.145895 -0.406566 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 15 18 21 C C C C C C C N 0.133373 0.180564 -0.057911 0.133043 -0.057944 -0.057938 0.133379 -0.406566 0.00000 6.61879071e-01 -2.36942990e-04 1.02203726e-03 1.07735529e+02 -2.97685715e-02 1.10392257e+02 -1.96623271e-02 1.35886434e-01 1.10343574e+02 -73.5545 -7.5096 -0.0008 -0.0008 0.0005 12.3704 16.6907 295.7705 296.5574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.5387 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0.0007791 0.0013907 0.0030682 -0.7636415 -0.0002614 0.0031884 0.0002394 -0.7630833 107.7355285|0.0297538|110.3921856|0.0196738|0.1358993|110.3436455 -0.000423852 0.000300084 -0.000058722 -0.000353597 -0.000047768 -0.000005738 0.000243591 0.000123038 -0.000029565 0.000073038 -0.000054343 0.000060461 0.000070668 -0.000091563 -0.000026603 0.000041719 0.000000440 0.000165589 0.000043226 -0.000086829 -0.000143739 -0.000407764 -0.000169253 -0.000136556 0.000041445 0.000074345 0.000002358 0.000040723 0.000015341 0.000094827 0.000257367 -0.000044196 -0.000104571 0.000040268 0.000144881 -0.000073248 0.000036313 -0.000089319 0.000149475 0.000118222 0.000002882 -0.000005251 0.000255726 -0.000019782 0.000115482 0.000037248 0.000167017 0.000001516 0.000040387 -0.000145905 -0.000082958 -0.000392993 -0.000062644 0.000209280 0.000066651 0.000071621 -0.000052882 0.000050681 -0.000035997 -0.000081518 0.000120934 -0.000052050 0.000002364 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] RM06 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; chk=Quinuclidine.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.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 31 419.5803971295 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 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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= 4.83D-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 Closed 1 1 1 -329.112602805993 -329.156889184759 -0.044286378766 -329.157075975425 -0.000186790666 -329.157071479596 0.000004495829 -329.157122782646 -0.000051303050 -329.157122810045 -0.000000027399 -329.157122860169 -0.000000050124 -329.157122862174 -0.000000002005 -329.157122862453 -0.000000000280 -329.157122862491 -0.000000000037 -329.157122862482 0.000000000008 -329.157122862490 -0.000000000008 -329.157122862488 0.000000000002 -329.157122862 13 3.276132895073e+02 -1.602990345251e+03 5.266395357516e+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. PT1315.900S 2025-01-22T17:23:02.000 -14.37652 -10.25288 -10.25286 -10.25282 -10.23470 -10.22531 -10.22530 -10.22525 -0.95039 -0.80804 -0.75832 -0.75831 -0.63170 -0.63169 -0.62014 -0.51940 -0.49949 -0.49949 -0.49592 -0.41549 -0.40981 -0.40981 -0.38966 -0.38965 -0.38440 -0.38438 -0.36030 -0.32914 -0.31037 -0.31034 -0.22979 -0.03859 -0.02275 -0.02272 -0.02271 -0.00364 -0.00364 -0.00094 -0.00094 0.00124 0.02948 0.03064 0.03064 0.03180 0.04691 0.05668 0.05668 0.06511 0.08871 0.09053 0.09095 0.09095 0.09916 0.09917 0.10373 0.10555 0.10555 0.10862 0.11526 0.11526 0.12591 0.12591 0.12660 0.12736 0.12736 0.14719 0.14845 0.15026 0.15027 0.16512 0.16512 0.17998 0.20183 0.20537 0.20538 0.21095 0.21096 0.22160 0.23701 0.23702 0.23741 0.24252 0.25681 0.25681 0.27521 0.27523 0.28248 0.29374 0.29387 0.29389 0.32184 0.32185 0.32349 0.33972 0.34359 0.34605 0.34607 0.35831 0.35833 0.37414 0.39544 0.39545 0.41042 0.41042 0.43871 0.44308 0.44309 0.45776 0.47828 0.47829 0.48379 0.50343 0.51899 0.52481 0.52482 0.53978 0.53979 0.55204 0.55205 0.55618 0.57170 0.59496 0.59498 0.60197 0.60199 0.61163 0.61166 0.61945 0.62282 0.63322 0.65446 0.65447 0.66769 0.66839 0.66839 0.68196 0.69879 0.69881 0.71948 0.72894 0.72895 0.74732 0.75324 0.78390 0.78391 0.81234 0.83570 0.83767 0.83771 0.85410 0.86032 0.86033 0.87533 0.89088 0.89090 0.93024 0.95391 0.99439 0.99440 1.03109 1.03273 1.03274 1.04974 1.04978 1.05371 1.06999 1.07002 1.10656 1.10661 1.11837 1.12908 1.12910 1.14420 1.16362 1.16365 1.17722 1.17725 1.18516 1.21675 1.21677 1.21688 1.26219 1.26643 1.28702 1.29530 1.29531 1.34875 1.35330 1.35330 1.36663 1.36666 1.38989 1.38991 1.39754 1.41373 1.41373 1.41390 1.44158 1.44159 1.46728 1.46868 1.46885 1.46974 1.46977 1.49535 1.49536 1.52417 1.52419 1.53121 1.55495 1.58929 1.58934 1.62325 1.63089 1.63094 1.64092 1.64104 1.68069 1.69391 1.70935 1.70937 1.75199 1.75203 1.76818 1.76822 1.79581 1.82552 1.87395 1.87397 1.97565 1.97811 1.97821 2.01469 2.01472 2.02237 2.05197 2.05203 2.06471 2.11136 2.16474 2.16479 2.17121 2.17719 2.21461 2.21463 2.23131 2.31249 2.34060 2.34062 2.41547 2.41548 2.43840 2.43846 2.45317 2.50318 2.50320 2.58794 2.73169 2.73178 2.84851 2.84860 2.86236 3.10601 3.16907 3.16910 3.18102 3.20899 3.20998 3.21000 3.29599 3.29601 3.33518 3.33519 3.33732 3.34230 3.35750 3.36868 3.36870 3.48078 3.48082 3.49595 3.52775 3.52777 3.57312 3.61815 3.63865 3.63873 3.67201 3.74808 3.74819 3.93986 3.93992 3.94394 3.98716 3.99222 3.99228 4.07884 4.07885 4.09968 4.11708 4.11714 4.12430 4.23127 4.23133 4.23401 4.24421 4.24423 4.26227 4.28032 4.28032 4.28743 4.28937 4.28941 4.32503 4.32507 4.33380 4.34081 4.34081 4.39337 4.40530 4.44186 4.44189 4.44739 4.48809 4.48818 4.56513 4.59424 4.71346 4.71348 4.75469 4.75475 4.81117 4.90844 4.94103 4.99252 4.99264 5.06270 5.06279 7.06217 7.06218 7.07170 7.15424 7.15429 7.20893 7.20897 7.29976 7.33225 7.33227 7.36311 7.37365 7.37370 7.39096 7.41360 7.41867 7.44830 7.44835 7.48259 7.48266 7.53449 7.53454 7.54937 7.59317 7.60193 7.63353 7.63356 7.63370 7.66775 7.66783 7.71015 7.71022 7.83675 7.89459 7.89463 10.44060 10.44062 10.54871 10.71295 10.71303 23.93559 24.03866 24.13586 24.13593 24.20872 24.24260 24.24262 35.88938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N -0.614860 -0.357349 -0.528356 0.354485 0.354364 0.318198 0.318375 -0.616093 0.354473 0.354457 -0.528873 0.318171 0.318313 0.427633 -0.528068 0.318271 0.318201 -0.615018 0.354398 0.354509 -0.675231 -0.00000 1.5836 -0.0006 0.0023 1.5836 -55.9045 -49.4273 -49.4289 0.0008 -0.0111 0.0001 -4.3176 2.1596 2.1580 0.0008 -0.0111 0.0001 10.9614 -1.7069 -1.5439 -2.5005 -0.0026 0.0242 -2.4935 1.7084 1.5275 -0.0024 -405.9679 -361.0489 -361.0448 0.0043 -0.0551 -0.4359 0.0001 -0.3782 0.0035 -122.2938 -122.2912 -120.3467 -0.0024 0.3731 0.4348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.1571229 RMSD=9.157e-10 Dipole=0.6230383,0.0002313,-0.0009204 Quadrupole=-3.2100015,1.6056018,1.6043997,-0.0006331,0.00826,0.0000448 PG=C01 [X(C7H13N1)] 0 -0.789753 -1.340572 0.335197 0 1.28364 0.000291 -0.001978 0 0.756926 -1.394001 0.345249 0 -1.20368 -1.615981 1.314393 0 -1.207349 -2.043052 -0.398358 0 1.133347 -1.701599 1.330274 0 1.129742 -2.126778 -0.383205 0 -0.789091 0.959338 0.994916 0 -1.204901 1.94448 0.744715 0 -1.204082 0.674911 1.971051 0 0.757559 0.997106 1.033035 0 1.131931 2.004563 0.806122 0 1.13293 0.733206 2.031052 0 2.380874 0.000449 -0.003662 0 0.75386 0.397199 -1.381676 0 1.127083 1.394019 -1.653063 0 1.127668 -0.302502 -2.141451 0 -0.792692 0.380781 -1.326539 0 -1.209759 1.367729 -1.567324 0 -1.20901 -0.329113 -2.05364 0 -1.286782 -0.00017 0.001982 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] RM062X 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; chk=Quinuclidine.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.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 31 419.5803971295 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 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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= 4.83D-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 Closed 1 1 1 -329.252330541652 -329.257049744167 -0.004719202515 -329.261728186111 -0.004678441944 -329.261866822826 -0.000138636715 -329.261871012251 -0.000004189425 -329.261871182605 -0.000000170353 -329.261871218454 -0.000000035850 -329.261871220596 -0.000000002142 -329.261871220838 -0.000000000242 -329.261871220872 -0.000000000034 -329.261871220857 0.000000000015 -329.261871221 11 3.277198780050e+02 -1.602933403043e+03 5.263712566873e+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. PT1147.900S 2025-01-22T17:24:43.000 -14.73235 -10.55216 -10.55214 -10.55212 -10.53318 -10.52417 -10.52416 -10.52413 -1.04203 -0.89270 -0.84091 -0.84090 -0.70483 -0.70482 -0.69055 -0.58172 -0.55868 -0.55868 -0.55660 -0.46881 -0.46173 -0.46172 -0.43842 -0.43841 -0.43162 -0.43161 -0.40975 -0.37630 -0.35245 -0.35241 -0.27183 -0.00195 0.01418 0.01570 0.01570 0.03494 0.03494 0.03615 0.03615 0.03836 0.06699 0.06809 0.06809 0.06843 0.08680 0.09892 0.09893 0.09895 0.12107 0.12731 0.12992 0.12993 0.13569 0.13570 0.14142 0.14261 0.14261 0.15170 0.15717 0.15717 0.16123 0.16123 0.16295 0.16510 0.16511 0.18460 0.18820 0.18820 0.19198 0.20672 0.20672 0.22119 0.24509 0.24949 0.24950 0.25856 0.25857 0.26271 0.28011 0.28012 0.28714 0.29630 0.30200 0.30201 0.32636 0.32637 0.33340 0.34270 0.34581 0.34583 0.37502 0.37504 0.37519 0.38718 0.39414 0.39415 0.40182 0.40995 0.40997 0.42546 0.44351 0.44352 0.45963 0.45964 0.48712 0.49090 0.49091 0.50504 0.53498 0.53499 0.53736 0.57125 0.57493 0.58713 0.58714 0.60191 0.60192 0.61405 0.61406 0.61824 0.62230 0.65947 0.65949 0.66396 0.66397 0.67598 0.67936 0.67938 0.68897 0.70721 0.70723 0.71518 0.72408 0.72408 0.72543 0.74137 0.76462 0.76464 0.78942 0.78944 0.79047 0.80514 0.81918 0.84557 0.84558 0.87893 0.90196 0.90554 0.90555 0.91540 0.91798 0.91799 0.94593 0.95249 0.95252 0.98802 1.01698 1.05654 1.05654 1.09025 1.09172 1.09173 1.11304 1.11307 1.11736 1.13292 1.13295 1.17204 1.17209 1.17919 1.20235 1.20237 1.22504 1.23525 1.23527 1.25030 1.25032 1.25603 1.27832 1.29543 1.29545 1.32248 1.33531 1.36426 1.36427 1.37790 1.42149 1.42150 1.42847 1.44717 1.44720 1.46024 1.46285 1.46287 1.48158 1.48612 1.48613 1.53090 1.53092 1.53532 1.55955 1.55959 1.56240 1.56940 1.56940 1.57382 1.59212 1.59216 1.62598 1.62618 1.66614 1.66618 1.70055 1.70419 1.70424 1.71220 1.71231 1.75029 1.75284 1.76979 1.76981 1.81688 1.81693 1.83529 1.83532 1.86831 1.88168 1.93783 1.93784 2.04192 2.04203 2.04242 2.07271 2.08130 2.08132 2.11446 2.11453 2.15947 2.18374 2.24561 2.24678 2.24682 2.26642 2.28417 2.28420 2.29259 2.37528 2.39509 2.39513 2.47539 2.47542 2.49670 2.49994 2.49999 2.57907 2.57909 2.63453 2.80218 2.80227 2.90902 2.90912 2.92327 3.19480 3.26310 3.26312 3.26701 3.27863 3.31569 3.31570 3.37134 3.37137 3.42996 3.44830 3.44832 3.48017 3.48085 3.48277 3.48278 3.53905 3.55689 3.55689 3.63348 3.63352 3.66071 3.69789 3.69795 3.75803 3.79440 3.84969 3.84982 4.01994 4.07396 4.07818 4.07826 4.10782 4.10792 4.20020 4.20022 4.21728 4.22095 4.22102 4.25829 4.33669 4.33675 4.33817 4.34578 4.36800 4.36802 4.39084 4.39085 4.40924 4.40927 4.41107 4.44558 4.44562 4.44732 4.46169 4.46169 4.46288 4.49621 4.49633 4.52289 4.52498 4.56617 4.56619 4.58946 4.64009 4.70945 4.70947 4.76115 4.76122 4.83283 4.93666 4.94858 5.01664 5.01667 5.10502 5.10519 7.01714 7.01717 7.02719 7.10640 7.10646 7.17138 7.17141 7.26180 7.30364 7.30367 7.33581 7.34157 7.35373 7.35377 7.39841 7.40092 7.40693 7.40695 7.44974 7.44980 7.51150 7.51157 7.52526 7.57997 7.58845 7.59869 7.62166 7.62172 7.63655 7.63664 7.69105 7.69111 7.81602 7.87441 7.87445 10.35195 10.35197 10.48807 10.63583 10.63592 24.04291 24.14376 24.23923 24.23930 24.30850 24.34315 24.34316 36.00861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N -0.340154 -0.186115 -0.302255 0.230489 0.230397 0.200428 0.200551 -0.340854 0.230507 0.230475 -0.301666 0.200381 0.200487 0.245220 -0.301830 0.200498 0.200400 -0.340506 0.230390 0.230533 -0.717374 -0.00000 1.6417 -0.0008 0.0024 1.6417 -56.0436 -49.2957 -49.2970 0.0008 -0.0117 -0.0002 -4.4982 2.2497 2.2484 0.0008 -0.0117 -0.0002 11.6813 -2.0550 -1.8562 -2.5273 -0.0031 0.0256 -2.5191 2.0552 1.8398 -0.0028 -407.1338 -359.7775 -359.7711 0.0043 -0.0599 -0.4324 -0.0007 -0.3732 0.0026 -121.7545 -121.7516 -119.9218 -0.0028 0.3681 0.4309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.2618712 RMSD=4.654e-09 Dipole=0.6459003,0.0003069,-0.0009627 Quadrupole=-3.3442858,1.6726294,1.6716564,-0.0005995,0.008685,-0.000114 PG=C01 [X(C7H13N1)] 0 -0.789753 -1.340572 0.335197 0 1.28364 0.000291 -0.001978 0 0.756926 -1.394001 0.345249 0 -1.20368 -1.615981 1.314393 0 -1.207349 -2.043052 -0.398358 0 1.133347 -1.701599 1.330274 0 1.129742 -2.126778 -0.383205 0 -0.789091 0.959338 0.994916 0 -1.204901 1.94448 0.744715 0 -1.204082 0.674911 1.971051 0 0.757559 0.997106 1.033035 0 1.131931 2.004563 0.806122 0 1.13293 0.733206 2.031052 0 2.380874 0.000449 -0.003662 0 0.75386 0.397199 -1.381676 0 1.127083 1.394019 -1.653063 0 1.127668 -0.302502 -2.141451 0 -0.792692 0.380781 -1.326539 0 -1.209759 1.367729 -1.567324 0 -1.20901 -0.329113 -2.05364 0 -1.286782 -0.00017 0.001982 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H13N)] RPBE1PBE 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) 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:-.7898,-1.3406,.3352;1.2836,.0003,-.002;.7569,-1.394,.3452;-1.2037,-1.616,1.3144;-1.2073,-2.0431,-.3984;1.1333,-1.7016,1.3303;1.1297,-2.1268,-.3832;-.7891,.9593,.9949;-1.2049,1.9445,.7447;-1.2041,.6749,1.9711;.7576,.9971,1.033;1.1319,2.0046,.8061;1.1329,.7332,2.0311;2.3809,.0004,-.0037;.7539,.3972,-1.3817;1.1271,1.394,-1.6531;1.1277,-.3025,-2.1415;-.7927,.3808,-1.3265;-1.2098,1.3677,-1.5673;-1.209,-.3291,-2.0536;-1.2868,-.0002,.002; chk=Quinuclidine.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.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 540 410 31 31 419.5803971295 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) -0.0189616233 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.492099 0.000000 1.547634 1.530374 0.000000 1.098185 3.245293 2.198293 0.000000 1.098166 3.246135 2.198316 1.765197 0.000000 2.195184 2.166544 1.098446 2.338649 2.929781 0.000000 2.195150 2.166435 1.098453 2.930463 2.338639 1.765446 0.000000 2.392659 2.491944 2.889713 2.627968 3.336240 3.299821 3.886547 0.000000 3.336408 3.245036 3.892787 3.605748 4.148136 4.370832 4.826790 1.098182 0.000000 2.628661 3.246031 3.281643 2.383146 3.605750 3.394403 4.340359 1.098160 1.765136 0.000000 2.888926 1.530246 2.488060 3.279305 3.892597 2.740908 3.450059 1.547581 2.198157 2.198117 0.000000 3.886460 2.166367 3.450112 4.338405 4.827649 3.743043 4.299126 2.195100 2.338411 2.929503 1.098460 0.000000 3.297452 2.166354 2.740131 3.389989 4.368815 2.533647 3.742747 2.195194 2.930410 2.338509 1.098446 1.765447 0.000000 3.459196 1.097235 2.168741 4.147185 4.148135 2.496533 2.496894 3.459090 4.146939 4.148048 2.168690 2.496414 2.496870 0.000000 2.889679 1.530284 2.488107 3.892768 3.281475 3.450165 2.740199 2.888752 3.279079 3.892485 2.488118 2.740988 3.450117 2.168757 0.000000 3.886570 2.166349 3.450119 4.826837 4.340198 4.299208 3.742801 3.297342 3.389763 4.368712 2.740294 2.533847 3.742915 2.496909 1.098452 0.000000 3.299678 2.166415 2.740893 4.370729 3.394141 3.743044 2.533657 3.886258 4.338175 4.827532 3.450119 3.743094 4.299128 2.496487 1.098441 1.765420 0.000000 2.392578 2.492065 2.888952 3.336239 2.628389 3.886462 3.297497 2.392466 2.627768 3.336144 2.889762 3.299861 3.886598 3.459216 1.547622 2.195178 2.195163 0.000000 3.336298 3.246110 3.892677 4.148115 3.605539 4.827732 4.368865 2.628463 2.382895 3.605569 3.281702 3.394454 4.340406 4.148149 2.198225 2.338562 2.929652 1.098175 0.000000 2.627807 3.245170 3.279262 3.605510 2.382761 4.338344 3.389943 3.336185 3.605556 4.148039 3.892790 4.370845 4.826791 4.147082 2.198164 2.930354 2.338479 1.098156 1.765156 0.000000 1.467906 2.570425 2.497467 2.083308 2.083254 3.242876 3.241978 1.467743 2.083272 2.083220 2.497391 3.242803 3.241909 3.667660 2.497325 3.241864 3.242727 1.467725 2.083219 2.083227 0.000000 C7H13N 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:-.7898,1.3405,-.3356;1.2836,-.0003,.002;.7569,1.3939,-.3456;-1.2037,1.6156,-1.3148;-1.2074,2.0432,.3978;1.1333,1.7013,-1.3307;1.1297,2.1269,.3826;-.7891,-.9596,-.9947;-1.2049,-1.9447,-.7442;-1.2041,-.6754,-1.9709;.7576,-.9974,-1.0328;1.1319,-2.0048,-.8056;1.1329,-.7337,-2.0309;2.3809,-.0004,.0037;.7539,-.3968,1.3818;1.1271,-1.3936,1.6534;1.1277,.3031,2.1414;-.7927,-.3804,1.3266;-1.2098,-1.3673,1.5677;-1.209,.3297,2.0536;-1.2868,.0002,-.002; 2.5598822 2.4419659 2.4419084 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= 4.83D-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 Closed 1 1 1 -329.032728416578 -329.036229576287 -0.003501159708 -329.036065105773 0.000164470514 -329.036519170162 -0.000454064390 -329.036521503295 -0.000002333133 -329.036521758188 -0.000000254893 -329.036521782272 -0.000000024084 -329.036521782434 -0.000000000163 -329.036521782466 -0.000000000031 -329.036521782473 -0.000000000007 -329.036521782 10 3.273859526507e+02 -1.602826548459e+03 5.268426385193e+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. PT894.400S 2025-01-22T17:26:01.000 -14.37100 -10.23518 -10.23516 -10.23514 -10.21917 -10.20856 -10.20855 -10.20852 -0.96183 -0.81788 -0.76797 -0.76796 -0.63836 -0.63836 -0.62508 -0.52168 -0.50143 -0.50143 -0.49754 -0.41438 -0.40944 -0.40944 -0.38788 -0.38787 -0.38251 -0.38249 -0.35733 -0.32562 -0.30650 -0.30647 -0.22389 -0.00143 0.01925 0.02047 0.02047 0.03943 0.03943 0.04319 0.04320 0.04367 0.06220 0.07722 0.07779 0.07779 0.09358 0.10679 0.10680 0.10967 0.11675 0.12465 0.12993 0.12994 0.13340 0.13340 0.14168 0.14169 0.14186 0.15052 0.15052 0.15531 0.16179 0.16179 0.16653 0.17045 0.17046 0.17711 0.18428 0.18428 0.18738 0.20958 0.20958 0.21897 0.22959 0.23229 0.23231 0.25125 0.25126 0.25289 0.25983 0.25984 0.27603 0.28342 0.28778 0.28779 0.31321 0.31324 0.32374 0.33683 0.33700 0.33701 0.36198 0.36199 0.36482 0.37258 0.38527 0.38528 0.38799 0.39516 0.39516 0.41489 0.43144 0.43145 0.44825 0.44825 0.46840 0.46841 0.47639 0.49042 0.52299 0.52391 0.52392 0.55034 0.55449 0.56997 0.56998 0.58278 0.58279 0.59345 0.59345 0.59765 0.60139 0.64324 0.64326 0.64708 0.64709 0.65810 0.66316 0.66318 0.67187 0.69340 0.69520 0.69522 0.70561 0.70561 0.71146 0.72063 0.74780 0.74782 0.76116 0.77086 0.77087 0.78198 0.80245 0.82446 0.82447 0.85289 0.87784 0.87893 0.87896 0.90127 0.90128 0.90585 0.92108 0.93537 0.93540 0.98038 0.99134 1.03624 1.03625 1.07380 1.07381 1.08177 1.09007 1.09010 1.10879 1.11531 1.11536 1.15141 1.15146 1.17231 1.19094 1.19095 1.21481 1.21672 1.21674 1.22854 1.23532 1.23535 1.26070 1.28577 1.28578 1.31086 1.31318 1.34604 1.34606 1.35829 1.40396 1.40433 1.40435 1.42582 1.42585 1.44018 1.44640 1.44642 1.46757 1.46759 1.46923 1.51615 1.51617 1.52724 1.54096 1.54467 1.54471 1.55106 1.55401 1.55401 1.57589 1.57590 1.61222 1.61469 1.65016 1.65020 1.68762 1.68763 1.69532 1.70327 1.70336 1.72750 1.73808 1.74992 1.74994 1.80384 1.80386 1.81933 1.81936 1.85556 1.85880 1.92632 1.92634 2.02298 2.02309 2.03083 2.06667 2.06669 2.06742 2.10498 2.10505 2.14961 2.16651 2.22530 2.22717 2.22722 2.25434 2.26779 2.26781 2.28139 2.36483 2.39174 2.39177 2.46786 2.46788 2.49712 2.49718 2.50206 2.57217 2.57219 2.63278 2.77796 2.77806 2.89692 2.89701 2.91013 3.19123 3.26110 3.26113 3.28632 3.29552 3.32610 3.32615 3.37372 3.37375 3.45300 3.45858 3.47158 3.47160 3.49051 3.49053 3.49393 3.54815 3.54817 3.56010 3.60897 3.60900 3.65475 3.72413 3.72419 3.74404 3.78536 3.83566 3.83579 4.02180 4.07136 4.07845 4.07851 4.11819 4.11827 4.20114 4.20120 4.22720 4.22724 4.22917 4.27368 4.36011 4.36017 4.36149 4.37425 4.38736 4.38738 4.41139 4.41140 4.42731 4.42734 4.43648 4.46610 4.46613 4.48295 4.48456 4.48457 4.49417 4.54209 4.54220 4.54925 4.55201 4.59251 4.59253 4.63604 4.66769 4.78241 4.78245 4.82022 4.82029 4.88203 4.98701 5.02827 5.06359 5.06374 5.13820 5.13824 7.10520 7.10522 7.11466 7.19955 7.19960 7.26151 7.26154 7.35532 7.39507 7.39510 7.42718 7.43780 7.44229 7.44234 7.48353 7.49458 7.50306 7.50309 7.54613 7.54620 7.60678 7.60684 7.62982 7.66574 7.68198 7.69448 7.71123 7.71128 7.74312 7.74320 7.78884 7.78891 7.91540 7.97353 7.97357 10.44052 10.44054 10.57941 10.73895 10.73905 24.06919 24.17134 24.27010 24.27017 24.33974 24.37522 24.37524 36.03536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C H H H H C H H C H H H C H H C H H N 0.023758 -0.526062 0.096604 0.117476 0.117471 0.083740 0.083758 0.022982 0.117500 0.117557 0.096972 0.083688 0.083693 0.076458 0.097230 0.083712 0.083702 0.023527 0.117460 0.117513 -1.118740 -0.00000 1.5987 -0.0007 0.0024 1.5987 -55.6659 -49.0459 -49.0473 0.0008 -0.0114 -0.0000 -4.4129 2.2071 2.2057 0.0008 -0.0114 -0.0000 11.6612 -2.2142 -1.9997 -2.5734 -0.0030 0.0256 -2.5648 2.2149 1.9830 -0.0030 -404.8003 -358.2179 -358.2122 0.0041 -0.0580 -0.4531 -0.0002 -0.3924 0.0033 -121.3730 -121.3699 -119.4021 -0.0025 0.3865 0.4518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-329.0365218 RMSD=3.891e-09 Dipole=0.6289597,0.0002739,-0.0009436 Quadrupole=-3.2808478,1.6409348,1.639913,-0.0005898,0.0085124,-0.0000077 PG=C01 [X(C7H13N1)] 0 -0.789753 -1.340572 0.335197 0 1.28364 0.000291 -0.001978 0 0.756926 -1.394001 0.345249 0 -1.20368 -1.615981 1.314393 0 -1.207349 -2.043052 -0.398358 0 1.133347 -1.701599 1.330274 0 1.129742 -2.126778 -0.383205 0 -0.789091 0.959338 0.994916 0 -1.204901 1.94448 0.744715 0 -1.204082 0.674911 1.971051 0 0.757559 0.997106 1.033035 0 1.131931 2.004563 0.806122 0 1.13293 0.733206 2.031052 0 2.380874 0.000449 -0.003662 0 0.75386 0.397199 -1.381676 0 1.127083 1.394019 -1.653063 0 1.127668 -0.302502 -2.141451 0 -0.792692 0.380781 -1.326539 0 -1.209759 1.367729 -1.567324 0 -1.20901 -0.329113 -2.05364 0 -1.286782 -0.00017 0.001982