Gaussian 16 GINC-HAMILTON28 ALCAMI Optimization propamocarb CONF12 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5048,-.1727,-.9473;-1.4578,1.849,.0589;2.4633,-.9539,-.0533;.4043,.9309,-.8856;2.1334,1.3628,.8464;3.0946,.2253,.5185;1.3531,1.881,-.3597;1.6333,-1.6538,.9031;3.4423,-1.8456,-.6337;-2.8854,-.3212,-.646;-3.1225,-.8688,.7503;-.8987,.9536,-.5283;-4.6037,-1.12,.9966;1.4353,1.0839,1.6398;2.7303,2.1839,1.2533;3.6773,-.0314,1.4208;3.8186,.597,-.2134;.8138,2.7881,-.0926;2.0527,2.1526,-1.1557;.8,.0485,-1.1784;1.1613,-2.5123,.4244;.8326,-1.0131,1.2704;2.1988,-2.0204,1.774;2.9421,-2.6903,-1.1088;4.1562,-2.2498,.1009;4.014,-1.3259,-1.4035;-3.2645,-1.022,-1.3924;-3.4143,.6256,-.7779;-2.5617,-1.7991,.8739;-2.7403,-.1618,1.489;-5.1833,-.2001,.9073;-5.0133,-1.8385,.2843;-4.7748,-1.518,1.9962; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484683/Gau-548201.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484683/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization propamocarb CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4209 1.3459 1.208 1.4547 1.4468 1.4458 1.442 1.3513 1.0104 1.5249 1.5271 1.093 1.0936 1.1043 1.0946 1.0886 1.094 1.0904 1.0893 1.1013 1.0906 1.1013 1.0907 1.5184 1.0918 1.0924 1.5224 1.0932 1.0916 1.091 1.0915 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 117.32 112.4129 111.3386 110.8225 121.7991 115.0514 117.9632 113.9148 111.6127 107.2201 109.4809 108.5428 105.6701 114.5611 111.2038 107.4242 109.2902 107.9061 106.0377 113.6187 108.2156 108.6009 110.0044 109.3987 106.7645 109.8141 111.1039 112.9048 107.0328 107.9003 107.8584 109.9995 113.4274 110.1493 107.6702 107.5812 107.8081 112.6022 105.0414 110.7464 110.0533 110.3649 107.8016 111.1129 109.3163 109.5121 109.8987 109.7575 107.1571 124.2809 109.7445 125.9646 111.3774 111.6024 111.1938 107.5967 107.437 107.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -83.6635 156.5699 40.4463 -1.5411 179.5508 -68.9972 55.5365 171.1527 165.9772 -69.489 46.1271 178.4951 60.2794 -61.0472 -56.1969 -174.4127 64.2607 -176.5515 62.8017 -58.1306 57.5383 -63.1085 175.9591 95.7839 -26.6935 -142.2339 -58.2163 179.3063 63.7659 -168.2467 12.868 -14.9663 166.1484 -59.2064 175.2531 60.3749 65.4106 -60.1299 -175.0081 -179.3153 55.1442 -59.734 67.7173 -170.7979 -53.8211 -58.0332 63.4517 -179.5715 -172.9209 -51.4361 65.5407 -175.4132 -53.9496 63.1694 -58.5918 62.8717 179.9908 60.2666 -178.2699 -61.1508 -60.507 59.7698 179.6965 178.3707 -61.3525 58.5742 60.7666 -178.9566 -59.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 419 A 406 A 628 419 877.4959758379 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 406 RedAO= T EigKep= 2.06D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00461 0.00495 0.00512 0.00631 0.00887 0.01049 0.01124 0.01419 0.01813 0.02335 0.02385 0.02883 0.03764 0.03875 0.04351 0.04516 0.04942 0.04952 0.05194 0.05325 0.05539 0.05553 0.05577 0.05783 0.07279 0.07293 0.07587 0.07632 0.07854 0.08125 0.08619 0.09739 0.09801 0.11695 0.12099 0.12549 0.13175 0.13791 0.13951 0.14524 0.15478 0.15988 0.16000 0.16001 0.16008 0.16022 0.16065 0.16067 0.16435 0.17530 0.17781 0.21746 0.21941 0.21984 0.22293 0.22871 0.24974 0.25726 0.28160 0.28685 0.29590 0.30091 0.30618 0.33031 0.33367 0.33539 0.34252 0.34314 0.34398 0.34416 0.34472 0.34569 0.34594 0.34651 0.34678 0.34707 0.34733 0.34755 0.34823 0.34904 0.34971 0.35667 0.36380 0.38150 0.38728 0.38965 0.41429 0.45977 0.47523 0.53146 0.56179 0.98915 -2.71561802e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.72588 2.57865 2.29867 2.77958 2.76304 2.75889 2.75531 2.56948 1.91562 2.89789 2.90154 2.06744 2.07093 2.09167 2.07005 2.06014 2.06937 2.06361 2.06021 2.08812 2.06457 2.08908 2.06475 2.87964 2.06345 2.06419 2.89379 2.06983 2.06606 2.06767 2.06897 2.06486 2.02894 1.96064 1.93654 1.93485 2.10381 2.00536 2.03045 1.98950 1.94200 1.87462 1.90387 1.89566 1.85244 2.00140 1.92888 1.86940 1.90833 1.88912 1.86074 1.97608 1.87557 1.88717 1.92304 1.91814 1.88087 1.91102 1.93014 1.96008 1.87536 1.89247 1.89244 1.91566 1.96569 1.91861 1.88687 1.88656 1.88846 1.94873 1.82403 1.90876 1.93957 1.93449 1.90483 1.94825 1.89728 1.89189 1.92579 1.92267 1.87610 2.16403 1.91773 2.20133 1.93908 1.94398 1.93871 1.88101 1.87909 1.87914 -1.43802 2.74689 0.70942 -0.03607 3.11976 -1.18623 0.98016 3.00054 2.92018 -1.19661 0.82376 3.13247 1.06922 -1.04738 -0.97301 -3.03626 1.13032 -3.09515 1.08491 -1.02230 0.99675 -1.10637 3.06961 1.55997 -0.56769 -2.59358 -1.01128 -3.13893 1.11836 -2.88362 0.27258 -0.32016 2.83604 -1.03064 3.07529 1.05481 1.13122 -1.04605 -3.06652 -3.13157 0.97435 -1.04613 1.18014 -3.00218 -0.93209 -1.00214 1.09873 -3.11437 -3.01394 -0.91307 1.15702 -3.09295 -0.96472 1.06955 -1.06386 1.06436 3.09864 1.05751 -3.09745 -1.06318 -1.05644 1.04081 3.13545 3.11504 -1.07089 1.02374 1.04631 -3.13962 -1.04498 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00009 -0.00018 -0.00018 -0.00016 -0.00007 -0.00007 -0.00000 -0.00000 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 0.00001 0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00005 0.00002 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00007 -0.00007 -0.00007 2.72590 2.57867 2.29867 2.77958 2.76305 2.75890 2.75529 2.56948 1.91562 2.89788 2.90153 2.06745 2.07094 2.09167 2.07005 2.06015 2.06938 2.06362 2.06021 2.08812 2.06457 2.08907 2.06475 2.87960 2.06346 2.06419 2.89380 2.06984 2.06606 2.06767 2.06898 2.06486 2.02892 1.96062 1.93653 1.93485 2.10384 2.00535 2.03047 1.98950 1.94201 1.87463 1.90388 1.89565 1.85242 2.00138 1.92886 1.86940 1.90834 1.88914 1.86074 1.97609 1.87557 1.88718 1.92304 1.91814 1.88084 1.91101 1.93011 1.96009 1.87535 1.89249 1.89245 1.91566 1.96569 1.91861 1.88688 1.88656 1.88847 1.94873 1.82403 1.90875 1.93958 1.93450 1.90482 1.94825 1.89731 1.89190 1.92578 1.92266 1.87609 2.16401 1.91774 2.20133 1.93908 1.94399 1.93871 1.88100 1.87909 1.87913 -1.43802 2.74687 0.70943 -0.03614 3.11969 -1.18610 0.98028 3.00065 2.92034 -1.19647 0.82390 3.13252 1.06929 -1.04732 -0.97299 -3.03622 1.13036 -3.09526 1.08479 -1.02242 0.99668 -1.10646 3.06951 1.55986 -0.56780 -2.59367 -1.01146 -3.13912 1.11820 -2.88369 0.27251 -0.32016 2.83604 -1.03063 3.07533 1.05483 1.13124 -1.04599 -3.06649 -3.13156 0.97439 -1.04611 1.18017 -3.00214 -0.93208 -1.00212 1.09875 -3.11438 -3.01390 -0.91303 1.15703 -3.09304 -0.96481 1.06946 -1.06396 1.06428 3.09855 1.05742 -3.09753 -1.06326 -1.05652 1.04074 3.13537 3.11493 -1.07100 1.02363 1.04625 -3.13969 -1.04505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000781 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.312752e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4425 1.3646 1.2164 1.4709 1.4621 1.4599 1.458 1.3597 1.0137 1.5335 1.5354 1.094 1.0959 1.1069 1.0954 1.0902 1.0951 1.092 1.0902 1.105 1.0925 1.1055 1.0926 1.5238 1.0919 1.0923 1.5313 1.0953 1.0933 1.0942 1.0949 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.2497 112.3364 110.9554 110.8588 120.5396 114.8986 116.3363 113.9897 111.2686 107.408 109.0837 108.6133 106.1368 114.6716 110.5168 107.1087 109.3393 108.2384 106.6127 113.2212 107.4623 108.1267 110.1822 109.9013 107.7657 109.4933 110.589 112.3045 107.45 108.4306 108.429 109.7593 112.6255 109.9285 108.1096 108.0921 108.2011 111.6539 104.5093 109.3639 111.129 110.8379 109.1388 111.6265 108.7063 108.397 110.3398 110.1612 107.4928 123.9897 109.878 126.1268 111.1012 111.382 111.0796 107.7738 107.664 107.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -82.3925 157.385 40.6468 -2.0664 178.7491 -67.9662 56.1592 171.9181 167.3138 -68.5608 47.1981 179.4776 61.262 -60.0107 -55.7492 -173.9648 64.7625 -177.3392 62.1609 -58.5734 57.1096 -63.3903 175.8754 89.3796 -32.526 -148.6013 -57.9421 -179.8476 64.0771 -165.2195 15.6176 -18.3438 162.4933 -59.0511 176.2009 60.4361 64.814 -59.934 -175.6988 -179.4258 55.8262 -59.9386 67.6172 -172.012 -53.4048 -57.4183 62.9524 -178.4403 -172.6859 -52.3151 66.2921 -177.2128 -55.2744 61.2808 -60.9548 60.9836 177.5389 60.5909 -177.4708 -60.9155 -60.5296 59.6342 179.6479 178.4785 -61.3577 58.6561 59.9494 -179.8868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0304356676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5048,-.1727,-.9473;-1.4578,1.849,.0589;2.4633,-.9539,-.0533;.4043,.9309,-.8856;2.1334,1.3628,.8464;3.0946,.2253,.5185;1.3531,1.881,-.3597;1.6333,-1.6538,.9031;3.4422,-1.8456,-.6337;-2.8854,-.3212,-.646;-3.1225,-.8688,.7503;-.8987,.9536,-.5283;-4.6037,-1.12,.9966;1.4353,1.0839,1.6398;2.7303,2.1839,1.2534;3.6773,-.0314,1.4208;3.8186,.597,-.2134;.8138,2.7881,-.0926;2.0527,2.1526,-1.1557;.8,.0485,-1.1784;1.1613,-2.5123,.4243;.8326,-1.0131,1.2704;2.1988,-2.0204,1.774;2.9421,-2.6903,-1.1088;4.1562,-2.2498,.1009;4.014,-1.3259,-1.4035;-3.2646,-1.022,-1.3924;-3.4142,.6256,-.7779;-2.5617,-1.7991,.8739;-2.7403,-.1618,1.489;-5.1833,-.2001,.9073;-5.0133,-1.8385,.2843;-4.7748,-1.518,1.9962; 0.000000 2.258798 0.000000 4.141847 4.821204 0.000000 2.206001 2.280911 2.912821 0.000000 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5.635599 2.120790 4.117968 2.158085 1.104301 3.497050 2.660495 2.750870 6.886608 6.883943 5.070400 8.363041 2.513655 2.415055 0.000000 5.428598 5.429790 2.065896 3.495830 2.133008 1.094578 2.783705 3.329915 2.506838 6.780480 7.159403 4.741276 8.680342 3.058062 2.419574 1.756548 0.000000 3.856571 2.462768 4.089642 2.060543 2.157446 3.484732 1.088588 4.625334 5.354650 4.864027 5.438626 2.547182 6.768323 2.508335 2.418587 4.294131 3.720830 0.000000 4.255099 3.727032 3.321783 2.069423 2.153748 2.757345 1.093951 4.347747 4.264787 5.546541 6.288401 3.246813 7.723322 3.055776 2.502741 3.747987 2.535039 1.751781 0.000000 2.326854 3.141704 2.244385 1.010372 2.757756 2.859385 2.081857 2.815079 3.296315 3.741985 4.466223 2.031588 5.941029 3.068803 3.768207 3.878263 3.216240 2.946952 2.448833 0.000000 3.803013 5.100460 2.086122 3.760933 4.017470 3.352821 4.466864 1.090423 2.601293 4.724725 4.599852 4.142920 5.958296 3.805960 5.020343 3.671268 4.139562 5.336935 5.005232 3.042554 0.000000 3.329749 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4512,.0982,-1.1063;-1.411,1.8868,.3067;2.3728,-.9509,-.1811;.4732,1.1837,-.8043;2.0583,1.1901,1.1286;3.0011,.0711,.67;1.4155,1.976,-.0232;1.3968,-1.7585,.5489;3.3814,-1.7979,-.8109;-2.8493,-.102,-.8134;-3.0464,-.9007,.4693;-.84,1.1302,-.4556;-4.5284,-1.1718,.7434;1.27,.8025,1.7809;2.646,1.8839,1.7403;3.472,-.3974,1.5554;3.811,.5227,.0868;.8739,2.8384,.3661;2.192,2.347,-.7003;.8625,.3452,-1.2202;.9537,-2.4933,-.1266;.5881,-1.133,.9275;1.8507,-2.2962,1.4009;2.8969,-2.5183,-1.4741;3.9845,-2.3603,-.0746;4.0592,-1.1864,-1.4113;-3.235,-.6454,-1.6785;-3.3481,.8675,-.748;-2.4962,-1.8439,.3839;-2.6069,-.3378,1.2972;-5.0853,-.2369,.8578;-4.9885,-1.7371,-.0736;-4.659,-1.7499,1.6613; 1.1617972 0.4013833 0.3423857 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 2.19D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 8.57938156e-01 -9.25785647e-01 -1.11734517e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002101737 -0.011083067 -0.006529639 -0.007673182 0.011105437 0.008034845 -0.002021925 0.000145647 -0.003272117 0.003251685 -0.001907128 -0.004500330 -0.000039622 0.001991103 0.003954333 0.004912123 0.005511776 0.001072152 0.003915442 0.007289441 0.000415472 -0.007591290 -0.003748338 0.004234123 0.004230689 -0.004297404 -0.006189918 -0.011181172 -0.001990434 -0.000426293 0.001387858 -0.000515289 0.002860291 0.006429455 0.000818042 -0.001793447 -0.003234756 -0.000704672 0.001228903 -0.000915772 -0.000847461 0.000225816 0.000828674 0.001471025 0.000455369 0.000704386 -0.001471772 0.001764572 0.000439652 0.000168935 -0.000909075 -0.002013028 0.000330038 0.000406530 0.001164071 -0.000085759 -0.001436862 -0.000629487 -0.002496305 -0.000016925 -0.000525524 -0.001126522 -0.000943529 -0.000687733 0.001206779 -0.000198737 0.002357538 -0.000492599 0.001856320 -0.000993820 -0.001279808 -0.000531724 0.001417832 -0.000401263 0.002930140 0.000819585 0.001003871 -0.001066011 0.000726404 -0.000819152 -0.000926303 0.001925859 0.001850987 0.000189669 0.001476910 -0.001059755 -0.000794118 0.001398668 0.001683944 -0.000268164 -0.001022474 0.002065209 -0.000268875 -0.000671014 -0.001517085 -0.001728164 -0.000287768 -0.000798418 0.002171694 0.011181172 0.003275157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.186597439935 -615.186598237903 -0.000000797968 -615.186598221354 0.000000016549 -615.186598257845 -0.000000036491 -615.186598258217 -0.000000000372 -615.186598258340 -0.000000000123 -615.186598258388 -0.000000000048 -615.186598258 7 6.125157939107e+02 -3.190864916969e+03 1.084701617252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22241.200S 2024-09-11T09:03:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.111090 -0.346038 -0.055855 -0.247019 -0.215864 -0.358213 -0.284817 -0.392086 -0.301156 -0.138344 -0.043055 0.042017 -0.583870 0.152740 0.147916 0.133742 0.138094 0.185746 0.140930 0.303013 0.141648 0.142082 0.128681 0.137237 0.119983 0.136447 0.142523 0.164876 0.139161 0.166791 0.140028 0.132543 0.141209 -0.00000 -19.15217 -19.08704 -14.32336 -14.32063 -10.30745 -10.21957 -10.20384 -10.20354 -10.19658 -10.19406 -10.17589 -10.16778 -10.16335 -1.09782 -1.00726 -0.93808 -0.92010 -0.79419 -0.77906 -0.71711 -0.71524 -0.68423 -0.63871 -0.60662 -0.58311 -0.57330 -0.54362 -0.50110 -0.49036 -0.48110 -0.46811 -0.46312 -0.45548 -0.44723 -0.43501 -0.42371 -0.41368 -0.40637 -0.40006 -0.39127 -0.37940 -0.37855 -0.37268 -0.35769 -0.35474 -0.35131 -0.34522 -0.33429 -0.29261 -0.27806 -0.25683 -0.23193 -0.00409 0.00821 0.01200 0.01661 0.02363 0.03056 0.03476 0.03995 0.04178 0.04537 0.04908 0.05544 0.05839 0.06487 0.07143 0.07308 0.07698 0.07939 0.08146 0.08652 0.09241 0.09356 0.10944 0.11005 0.11631 0.12084 0.12868 0.13079 0.13127 0.13268 0.14231 0.14607 0.15087 0.15199 0.16279 0.16984 0.17109 0.17689 0.18063 0.18173 0.19079 0.19381 0.19881 0.20255 0.20778 0.21005 0.21445 0.21905 0.22232 0.22440 0.23138 0.23400 0.23466 0.23929 0.24387 0.24894 0.25392 0.25447 0.26202 0.26858 0.27087 0.27273 0.27494 0.28103 0.28725 0.29631 0.29878 0.30343 0.30803 0.30972 0.32367 0.32707 0.33583 0.33882 0.34305 0.35686 0.36328 0.37167 0.37713 0.38282 0.39348 0.40382 0.41118 0.41933 0.42705 0.43812 0.44118 0.45973 0.47914 0.48462 0.49188 0.50570 0.50864 0.51965 0.52877 0.53981 0.54723 0.56316 0.56573 0.57453 0.57844 0.59396 0.59616 0.60815 0.61593 0.61767 0.63446 0.63816 0.64498 0.65170 0.65786 0.67259 0.67838 0.68406 0.68783 0.69565 0.69972 0.70903 0.71309 0.72020 0.72740 0.73216 0.73577 0.74152 0.74892 0.75180 0.75775 0.76518 0.77090 0.77542 0.78986 0.80167 0.84741 0.86288 0.87730 0.90176 0.92343 0.92474 0.95363 0.96592 0.96936 0.98022 0.98663 1.01527 1.04285 1.04737 1.05131 1.08907 1.09900 1.11047 1.12844 1.14846 1.16544 1.18508 1.19450 1.20284 1.22287 1.23708 1.25845 1.27871 1.29056 1.30583 1.32851 1.34386 1.37074 1.37503 1.38902 1.41286 1.42340 1.44228 1.45528 1.45933 1.47670 1.48415 1.49874 1.51662 1.53141 1.53621 1.54536 1.55410 1.56047 1.56289 1.57958 1.58960 1.59944 1.60251 1.61125 1.61474 1.62521 1.62739 1.63977 1.64930 1.65769 1.66239 1.67398 1.68902 1.69360 1.69883 1.70336 1.71925 1.72645 1.73267 1.73665 1.75550 1.76782 1.77887 1.78951 1.79311 1.80752 1.81755 1.82515 1.85016 1.85992 1.87255 1.88689 1.89198 1.91669 1.95472 1.96283 1.97879 1.98954 2.01814 2.03123 2.04242 2.06361 2.09206 2.09360 2.11125 2.11706 2.13502 2.15052 2.16334 2.16471 2.18641 2.19004 2.20997 2.26491 2.28968 2.29828 2.31456 2.31601 2.32793 2.35971 2.39778 2.41942 2.43874 2.44677 2.44829 2.45912 2.47164 2.49186 2.50104 2.50471 2.51500 2.52704 2.53023 2.54439 2.56222 2.57237 2.58333 2.59069 2.59512 2.60680 2.61358 2.62839 2.63960 2.64374 2.64721 2.66294 2.67505 2.68681 2.70046 2.71152 2.72191 2.73109 2.75399 2.76071 2.77685 2.78283 2.80240 2.81391 2.83972 2.84181 2.86025 2.86384 2.88581 2.89370 2.90746 2.91743 2.94767 2.97892 2.98685 3.01244 3.05963 3.06532 3.08707 3.09620 3.10513 3.14905 3.18881 3.22107 3.32591 3.36293 3.37138 3.40281 3.44300 3.52305 3.59710 3.61915 3.66841 3.71220 3.75734 3.77240 3.78751 3.79473 3.80601 3.80984 3.81899 3.83405 3.84229 3.85810 3.87189 3.90112 4.00792 4.04887 4.11387 4.13786 4.16647 4.22837 4.30533 4.34517 4.84032 4.85824 4.86452 4.93807 5.08248 5.11495 5.24184 5.43583 5.71314 5.88931 23.83248 23.85084 23.88047 23.89465 23.90471 23.92959 23.94103 23.96425 23.97564 35.51925 35.61834 49.93045 50.04492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.121035 -0.334901 -0.067499 -0.211860 -0.202540 -0.360608 -0.287613 -0.401028 -0.299232 -0.138204 -0.041546 0.007826 -0.599993 0.155818 0.148290 0.135128 0.139037 0.184339 0.141919 0.295795 0.144120 0.145394 0.129278 0.138744 0.120482 0.137564 0.146025 0.168082 0.140794 0.170538 0.141555 0.133582 0.141749 -0.00000 8.40286465e-01 -9.34485059e-01 3.94408702e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1358 -2.3752 0.1002 3.1958 -74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829 6.6589 -3.9723 -2.6867 5.6424 1.2353 -0.1829 -5.3899 -3.8681 -3.3957 12.9891 -1.4237 -11.0681 -1.0575 -0.6333 -5.9320 5.4716 -3330.1809 -1023.4070 -418.5916 5.1686 2.4348 20.2042 8.1412 -1.5311 6.9588 -736.0613 -621.8381 -235.5722 4.9087 6.4393 1.7994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.1865983 5.804E-9 3.68E-6 4.7761212,-2.7922191,-1.983902,4.4480333,-0.0488733,-0.1068077 C01 [X(C9H20N2O2)] 0.8649509 -0.8959868 0.1731093 -0.000003225 -0.000002843 -0.000004986 -0.000002265 -0.000002922 -0.000002047 -0.000001223 0.000002455 -0.000001998 0.000009328 0.000004832 0.000005913 0.000000961 -0.000006056 -0.000005220 -0.000002687 0.000004224 0.000002506 -0.000006142 -0.000012594 -0.000004237 0.000002605 -0.000001217 0.000002808 -0.000000295 -0.000002034 0.000004324 0.000000129 -0.000006393 0.000014915 0.000004699 0.000005590 -0.000015931 -0.000001350 0.000003348 0.000003350 -0.000001284 0.000001925 0.000002830 -0.000001767 0.000000408 0.000002952 -0.000000468 0.000002317 -0.000000123 0.000001055 -0.000001358 -0.000000515 0.000002189 -0.000000268 -0.000002305 0.000000639 0.000002475 -0.000002745 0.000002980 0.000002999 -0.000003358 0.000000946 0.000000043 -0.000000544 0.000000171 -0.000000236 -0.000000220 -0.000001766 0.000003989 -0.000001457 -0.000000281 0.000001582 0.000001736 -0.000000465 -0.000000711 0.000000836 0.000001194 0.000000929 0.000001312 -0.000000361 0.000000086 -0.000001957 -0.000000766 -0.000000362 -0.000001704 -0.000001510 0.000001088 -0.000002525 0.000000379 -0.000001367 0.000004413 0.000001178 0.000000935 0.000002634 -0.000000591 0.000001060 0.000000169 -0.000001976 -0.000001042 -0.000000258 -0.000000033 -0.000000884 0.000001433 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; Gaussian 16 GINC-HAMILTON28 ALCAMI Optimization propamocarb CONF12 gas EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+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 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; Optimization propamocarb CONF12 gas 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 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4425 1.3646 1.2164 1.4709 1.4621 1.4599 1.458 1.3597 1.0137 1.5335 1.5354 1.094 1.0959 1.1069 1.0954 1.0902 1.0951 1.092 1.0902 1.105 1.0925 1.1055 1.0926 1.5238 1.0919 1.0923 1.5313 1.0953 1.0933 1.0942 1.0949 1.0927 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.2497 112.3364 110.9554 110.8588 120.5396 114.8986 116.3363 113.9897 111.2686 107.408 109.0837 108.6133 106.1368 114.6716 110.5168 107.1087 109.3393 108.2384 106.6127 113.2212 107.4623 108.1267 110.1822 109.9013 107.7657 109.4933 110.589 112.3045 107.45 108.4306 108.429 109.7593 112.6255 109.9285 108.1096 108.0921 108.2011 111.6539 104.5093 109.3639 111.129 110.8379 109.1388 111.6265 108.7063 108.397 110.3398 110.1612 107.4928 123.9897 109.878 126.1268 111.1012 111.382 111.0796 107.7738 107.664 107.6669 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 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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -82.3925 157.385 40.6468 -2.0664 178.7491 -67.9662 56.1592 171.9181 167.3138 -68.5608 47.1981 179.4776 61.262 -60.0107 -55.7492 -173.9648 64.7625 -177.3392 62.1609 -58.5734 57.1096 -63.3903 175.8754 89.3796 -32.526 -148.6013 -57.9421 -179.8476 64.0771 -165.2195 15.6176 -18.3438 162.4933 -59.0511 176.2009 60.4361 64.814 -59.934 -175.6988 -179.4258 55.8262 -59.9386 67.6172 -172.012 -53.4048 -57.4183 62.9524 -178.4403 -172.6859 -52.3151 66.2921 -177.2128 -55.2744 61.2808 -60.9548 60.9836 177.5389 60.5909 -177.4708 -60.9155 -60.5296 59.6342 179.6479 178.4785 -61.3577 58.6561 59.9494 -179.8868 -59.873 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. 0.00164 0.00214 0.00298 0.00382 0.00471 0.00511 0.00562 0.00575 0.00671 0.01127 0.01711 0.01806 0.02598 0.03611 0.03866 0.03915 0.04014 0.04419 0.04557 0.04592 0.04600 0.04644 0.04731 0.05522 0.06068 0.06161 0.06193 0.06223 0.06276 0.06834 0.07211 0.08016 0.08375 0.08868 0.09918 0.10471 0.10633 0.11933 0.12136 0.12473 0.12788 0.13263 0.13624 0.14298 0.14334 0.16093 0.16171 0.16322 0.16675 0.17051 0.17731 0.19373 0.20213 0.20796 0.21676 0.22716 0.23372 0.23676 0.24963 0.26214 0.27225 0.28238 0.29635 0.29903 0.30013 0.30250 0.30665 0.32209 0.32411 0.32594 0.32649 0.32921 0.33120 0.33250 0.33282 0.33393 0.33445 0.33612 0.33643 0.33701 0.33788 0.34136 0.34208 0.34797 0.35476 0.35928 0.36231 0.36331 0.45035 0.47178 0.48593 0.51156 0.81697 Angle between quadratic step and forces= 73.01 degrees. 1 2 0.00034840 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.72588 2.57865 2.29867 2.77958 2.76304 2.75889 2.75531 2.56948 1.91562 2.89789 2.90154 2.06744 2.07093 2.09167 2.07005 2.06014 2.06937 2.06361 2.06021 2.08812 2.06457 2.08908 2.06475 2.87964 2.06345 2.06419 2.89379 2.06983 2.06606 2.06767 2.06897 2.06486 2.02894 1.96064 1.93654 1.93485 2.10381 2.00536 2.03045 1.98950 1.94200 1.87462 1.90387 1.89566 1.85244 2.00140 1.92888 1.86940 1.90833 1.88912 1.86074 1.97608 1.87557 1.88717 1.92304 1.91814 1.88087 1.91102 1.93014 1.96008 1.87536 1.89247 1.89244 1.91566 1.96569 1.91861 1.88687 1.88656 1.88846 1.94873 1.82403 1.90876 1.93957 1.93449 1.90483 1.94825 1.89728 1.89189 1.92579 1.92267 1.87610 2.16403 1.91773 2.20133 1.93908 1.94398 1.93871 1.88101 1.87909 1.87914 -1.43802 2.74689 0.70942 -0.03607 3.11976 -1.18623 0.98016 3.00054 2.92018 -1.19661 0.82376 3.13247 1.06922 -1.04738 -0.97301 -3.03626 1.13032 -3.09515 1.08491 -1.02230 0.99675 -1.10637 3.06961 1.55997 -0.56769 -2.59358 -1.01128 -3.13893 1.11836 -2.88362 0.27258 -0.32016 2.83604 -1.03064 3.07529 1.05481 1.13122 -1.04605 -3.06652 -3.13157 0.97435 -1.04613 1.18014 -3.00218 -0.93209 -1.00214 1.09873 -3.11437 -3.01394 -0.91307 1.15702 -3.09295 -0.96472 1.06955 -1.06386 1.06436 3.09864 1.05751 -3.09745 -1.06318 -1.05644 1.04081 3.13545 3.11504 -1.07089 1.02374 1.04631 -3.13962 -1.04498 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00000 -0.00020 -0.00018 -0.00017 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00018 -0.00018 -0.00019 -0.00020 -0.00023 -0.00023 -0.00024 -0.00018 -0.00018 -0.00019 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00009 0.00007 0.00011 -0.00021 -0.00021 0.00018 0.00017 0.00016 0.00019 0.00019 0.00017 0.00020 0.00022 0.00021 0.00016 0.00018 0.00018 -0.00017 -0.00019 -0.00019 -0.00014 -0.00016 -0.00016 -0.00013 -0.00014 -0.00011 -0.00023 -0.00024 -0.00021 -0.00016 -0.00016 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00000 0.00000 0.00003 -0.00002 0.00003 0.00005 0.00000 -0.00020 -0.00018 -0.00017 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00018 -0.00018 -0.00019 -0.00020 -0.00023 -0.00023 -0.00024 -0.00018 -0.00018 -0.00019 2.72589 2.57867 2.29867 2.77958 2.76305 2.75889 2.75528 2.56949 1.91561 2.89787 2.90154 2.06745 2.07094 2.09167 2.07006 2.06015 2.06938 2.06362 2.06021 2.08812 2.06457 2.08908 2.06476 2.87959 2.06346 2.06420 2.89381 2.06984 2.06607 2.06767 2.06898 2.06486 2.02892 1.96062 1.93651 1.93486 2.10384 2.00538 2.03046 1.98949 1.94201 1.87464 1.90388 1.89565 1.85242 2.00139 1.92886 1.86940 1.90835 1.88914 1.86074 1.97611 1.87558 1.88718 1.92303 1.91813 1.88083 1.91101 1.93012 1.96010 1.87536 1.89248 1.89245 1.91566 1.96569 1.91860 1.88688 1.88655 1.88847 1.94874 1.82402 1.90875 1.93959 1.93450 1.90480 1.94825 1.89733 1.89190 1.92578 1.92265 1.87608 2.16402 1.91774 2.20133 1.93908 1.94399 1.93870 1.88100 1.87910 1.87913 -1.43793 2.74695 0.70953 -0.03627 3.11955 -1.18606 0.98034 3.00069 2.92037 -1.19642 0.82393 3.13267 1.06944 -1.04717 -0.97285 -3.03608 1.13050 -3.09533 1.08472 -1.02249 0.99661 -1.10653 3.06944 1.55984 -0.56783 -2.59369 -1.01151 -3.13918 1.11814 -2.88379 0.27242 -0.32021 2.83599 -1.03065 3.07530 1.05480 1.13123 -1.04601 -3.06651 -3.13157 0.97437 -1.04612 1.18017 -3.00213 -0.93209 -1.00213 1.09876 -3.11439 -3.01391 -0.91302 1.15702 -3.09314 -0.96490 1.06938 -1.06405 1.06419 3.09847 1.05731 -3.09763 -1.06335 -1.05663 1.04063 3.13525 3.11481 -1.07113 1.02350 1.04614 -3.13980 -1.04517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001385 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.969080e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4425 1.3646 1.2164 1.4709 1.4621 1.4599 1.458 1.3597 1.0137 1.5335 1.5354 1.094 1.0959 1.1069 1.0954 1.0902 1.0951 1.092 1.0902 1.105 1.0925 1.1055 1.0926 1.5238 1.0919 1.0923 1.5313 1.0953 1.0933 1.0942 1.0949 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.2497 112.3364 110.9554 110.8588 120.5396 114.8986 116.3363 113.9897 111.2686 107.408 109.0837 108.6133 106.1368 114.6716 110.5168 107.1087 109.3393 108.2384 106.6127 113.2212 107.4623 108.1267 110.1822 109.9013 107.7657 109.4933 110.589 112.3045 107.45 108.4306 108.429 109.7593 112.6255 109.9285 108.1096 108.0921 108.2011 111.6539 104.5093 109.3639 111.129 110.8379 109.1388 111.6265 108.7063 108.397 110.3398 110.1612 107.4928 123.9897 109.878 126.1268 111.1012 111.382 111.0796 107.7738 107.664 107.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -82.3925 157.385 40.6468 -2.0664 178.7491 -67.9662 56.1592 171.9181 167.3138 -68.5608 47.1981 179.4776 61.262 -60.0107 -55.7492 -173.9648 64.7625 -177.3392 62.1609 -58.5734 57.1096 -63.3903 175.8754 89.3796 -32.526 -148.6013 -57.9421 -179.8476 64.0771 -165.2195 15.6176 -18.3438 162.4933 -59.0511 176.2009 60.4361 64.814 -59.934 -175.6988 -179.4258 55.8262 -59.9386 67.6172 -172.012 -53.4048 -57.4183 62.9524 -178.4403 -172.6859 -52.3151 66.2921 -177.2128 -55.2744 61.2808 -60.9548 60.9836 177.5389 60.5909 -177.4708 -60.9155 -60.5296 59.6342 179.6479 178.4785 -61.3577 58.6561 59.9494 -179.8868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 878.4920599154 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0311523676 0.000000 2.279814 0.000000 4.071810 4.754768 0.000000 2.229933 2.297547 2.924652 0.000000 4.301560 3.632704 2.529465 2.499764 0.000000 4.793656 4.784948 1.470889 3.130845 1.533500 0.000000 3.594044 2.847023 3.083566 1.458049 1.535427 2.573669 0.000000 3.781255 4.607678 1.462140 3.367615 3.077021 2.436400 3.778166 0.000000 5.199667 6.147663 1.459943 4.165122 3.800145 2.414737 4.327646 2.406124 0.000000 1.442473 2.697999 5.328359 3.562604 5.433751 6.038089 4.809510 4.757020 6.457427 0.000000 2.454589 3.235912 5.458317 4.284126 5.555460 6.128358 5.331594 4.525886 6.615165 1.523839 0.000000 1.364564 1.216406 3.837767 1.359712 3.303509 4.140405 2.447346 3.789029 5.149811 2.384094 3.138147 0.000000 3.808319 4.389068 6.966356 5.740979 7.007897 7.631750 6.769455 5.957304 8.085337 2.527270 1.531327 4.510070 0.000000 4.029497 3.246031 2.853026 2.731921 1.094043 2.183049 2.157058 2.844748 4.235272 4.951533 4.822050 3.092135 6.212545 0.000000 5.298965 4.302818 3.435487 3.418579 1.095890 2.134982 2.152359 4.030805 4.539366 6.376854 6.463144 4.188345 7.861470 1.750531 0.000000 5.618515 5.533546 2.128352 4.130505 2.168174 1.106864 3.514899 2.678064 2.751224 6.757021 6.627308 4.997065 8.078629 2.517751 2.433299 0.000000 5.412427 5.401713 2.076408 3.517432 2.145471 1.095421 2.804116 3.353486 2.525018 6.749881 7.013970 4.721771 8.535080 3.066705 2.438120 1.765898 0.000000 3.883613 2.475768 4.111548 2.066003 2.168187 3.503663 1.090180 4.630150 5.400809 4.888709 5.418419 2.555453 6.738528 2.510639 2.437204 4.316833 3.750654 0.000000 4.300564 3.769264 3.343419 2.078117 2.168268 2.777122 1.095062 4.364442 4.313667 5.605869 6.273439 3.276209 7.722022 3.064606 2.525339 3.776066 2.563012 1.765271 0.000000 2.329660 3.142742 2.245117 1.013702 2.767742 2.867309 2.097150 2.800132 3.332479 3.760794 4.436919 2.024693 5.934546 3.062891 3.783222 3.881298 3.230033 2.955019 2.458627 0.000000 3.668680 4.996517 2.096657 3.769698 4.045145 3.376769 4.494332 1.092018 2.616405 4.544565 4.346512 4.056525 5.705835 3.821095 5.050676 3.682855 4.160028 5.355000 5.029050 3.043282 0.000000 3.132207 3.674389 2.108923 2.894746 2.756627 2.709088 3.354811 1.090215 3.356631 3.988651 3.670539 3.012379 5.119888 2.222537 3.741373 3.041759 3.719618 4.021070 4.163317 2.621648 1.759288 0.000000 4.787613 5.416023 2.141310 4.343970 3.503096 2.731635 4.524320 1.104985 2.735595 5.639803 5.176488 4.735640 6.510660 3.175457 4.268641 2.501573 3.676392 5.328125 5.107949 3.850122 1.782269 1.780793 0.000000 5.087924 6.413619 2.098451 4.475274 4.607632 3.363515 4.949671 2.630651 1.092522 6.268486 6.458787 5.321026 7.865426 4.926414 5.456700 3.742629 3.538342 6.014431 4.976671 3.521783 2.364834 3.607976 3.067517 0.000000 6.054353 6.877133 2.143675 5.042034 4.214725 2.726392 5.040513 2.728958 1.105492 7.235113 7.201338 5.966955 8.634268 4.562301 4.806179 2.602456 2.892732 6.074285 5.075804 4.287065 3.034134 3.747826 2.595074 1.779481 0.000000 5.666307 6.505304 2.100634 4.341124 4.012849 2.651914 4.349400 3.355308 1.092619 7.018594 7.355742 5.502891 8.853739 4.682424 4.621365 3.125543 2.286258 5.431796 4.059189 3.549764 3.605877 4.185865 3.744014 1.768848 1.780589 0.000000 2.015509 3.698675 5.812343 4.226119 6.266379 6.702098 5.589153 5.258679 6.771858 1.091933 2.171173 3.222450 2.795609 5.861641 7.257529 7.450030 7.357096 5.761904 6.274036 4.240426 4.834111 4.652388 6.170228 6.414792 7.591740 7.319071 0.000000 2.078162 2.429792 6.029714 3.834757 5.731902 6.554251 4.944281 5.576033 7.238480 1.092322 2.167829 2.538748 2.788525 5.265613 6.569183 7.308851 7.215895 4.790672 5.734476 4.269144 5.494296 4.722608 6.454009 7.140834 8.039894 7.715357 1.779770 0.000000 2.661699 3.886185 4.982423 4.404044 5.522999 5.828398 5.482637 3.897438 5.998027 2.142986 1.095308 3.506180 2.170406 4.810408 6.494567 6.251733 6.743175 5.769050 6.381157 4.318195 3.547442 3.211498 4.487123 5.743918 6.517404 6.828485 2.497146 3.059236 0.000000 2.702329 2.712960 5.230570 4.027137 4.911867 5.657782 4.824567 4.313670 6.514290 2.137524 1.093310 2.889482 2.166649 4.069979 5.720583 6.084615 6.587478 4.803177 5.850432 4.340574 4.399014 3.313125 4.869899 6.536552 7.029853 7.245170 3.056779 2.486948 1.764918 0.000000 4.144445 4.279514 7.563871 5.972982 7.289688 8.094439 6.923332 6.665394 8.769602 2.794703 2.179126 4.649314 1.094165 6.505557 8.065299 8.587105 8.961863 6.723848 7.877993 6.327168 6.521465 5.744079 7.255527 8.623060 9.361550 9.469464 3.165905 2.610700 3.083867 2.519048 0.000000 4.116688 5.106443 7.403960 6.236520 7.724650 8.225347 7.402711 6.415567 8.402531 2.792227 2.183157 5.057370 1.094853 7.004104 8.642166 8.719365 9.086430 7.449493 8.284431 6.315463 5.990361 5.697790 7.018590 8.046786 8.994591 9.162562 2.615757 3.151097 2.536146 3.083676 1.768409 0.000000 4.622246 5.060660 7.312935 6.404995 7.351764 7.935726 7.322489 6.157062 8.412003 3.480598 2.177732 5.230759 1.092676 6.456164 8.159242 8.243303 8.909775 7.303566 8.324534 6.571121 5.937278 5.333870 6.537682 8.216580 8.837146 9.260899 3.795019 3.791311 2.513586 2.517478 1.765414 1.766003 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4512,.0982,-1.1063;-1.411,1.8868,.3067;2.3728,-.9509,-.1811;.4732,1.1837,-.8043;2.0583,1.1901,1.1286;3.0011,.0711,.67;1.4155,1.976,-.0232;1.3968,-1.7585,.5489;3.3814,-1.7979,-.8109;-2.8493,-.102,-.8134;-3.0464,-.9007,.4693;-.84,1.1302,-.4556;-4.5284,-1.1718,.7434;1.27,.8025,1.7809;2.646,1.8839,1.7403;3.472,-.3974,1.5554;3.811,.5227,.0868;.8739,2.8384,.3661;2.192,2.347,-.7003;.8625,.3452,-1.2202;.9537,-2.4933,-.1266;.5881,-1.133,.9275;1.8507,-2.2962,1.4009;2.8969,-2.5183,-1.4741;3.9845,-2.3603,-.0746;4.0592,-1.1864,-1.4113;-3.235,-.6454,-1.6785;-3.3481,.8675,-.748;-2.4962,-1.8439,.3839;-2.6069,-.3378,1.2972;-5.0853,-.2369,.8578;-4.9885,-1.7371,-.0736;-4.659,-1.7499,1.6613; 1.1617972 0.4013833 0.3423857 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= 406 RedAO= T EigKep= 2.19D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186598258385 -615.186598258 1 6.125157955545e+02 -3.190864926291e+03 1.084701624930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10234 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.25% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.61D+01 1.74D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.34D+00 4.88D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D-01 4.80D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.69D-04 2.15D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.88D-07 6.84D-05. 72 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.35D-10 1.59D-06. 10 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.21D-13 6.39D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 5.09D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 580 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.587 3.169 129.773 -0.787 2.871 115.828 190.801 0.662 177.472 -4.221 8.602 174.115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21380.500S 2024-09-11T09:47:50.000 -19.15217 -19.08704 -14.32336 -14.32063 -10.30745 -10.21957 -10.20385 -10.20354 -10.19658 -10.19406 -10.17589 -10.16778 -10.16335 -1.09782 -1.00726 -0.93808 -0.92010 -0.79419 -0.77906 -0.71711 -0.71524 -0.68423 -0.63871 -0.60662 -0.58311 -0.57330 -0.54362 -0.50110 -0.49036 -0.48110 -0.46811 -0.46312 -0.45548 -0.44723 -0.43501 -0.42371 -0.41368 -0.40637 -0.40006 -0.39127 -0.37940 -0.37855 -0.37268 -0.35769 -0.35474 -0.35131 -0.34522 -0.33429 -0.29261 -0.27806 -0.25683 -0.23193 -0.00409 0.00821 0.01200 0.01661 0.02363 0.03056 0.03476 0.03995 0.04178 0.04537 0.04908 0.05544 0.05839 0.06487 0.07143 0.07308 0.07698 0.07939 0.08146 0.08652 0.09241 0.09356 0.10944 0.11005 0.11631 0.12084 0.12868 0.13079 0.13127 0.13268 0.14231 0.14607 0.15087 0.15199 0.16279 0.16984 0.17109 0.17689 0.18063 0.18173 0.19079 0.19381 0.19881 0.20255 0.20778 0.21005 0.21445 0.21905 0.22232 0.22440 0.23138 0.23400 0.23466 0.23929 0.24387 0.24894 0.25392 0.25447 0.26202 0.26858 0.27087 0.27273 0.27494 0.28103 0.28725 0.29631 0.29878 0.30343 0.30803 0.30972 0.32367 0.32707 0.33583 0.33882 0.34305 0.35686 0.36328 0.37167 0.37713 0.38282 0.39348 0.40382 0.41118 0.41933 0.42705 0.43812 0.44118 0.45973 0.47914 0.48462 0.49188 0.50570 0.50864 0.51965 0.52877 0.53981 0.54723 0.56316 0.56573 0.57453 0.57844 0.59396 0.59616 0.60815 0.61593 0.61767 0.63446 0.63816 0.64498 0.65170 0.65786 0.67259 0.67838 0.68406 0.68783 0.69565 0.69972 0.70903 0.71309 0.72020 0.72740 0.73216 0.73577 0.74152 0.74892 0.75180 0.75775 0.76518 0.77090 0.77542 0.78986 0.80167 0.84741 0.86288 0.87730 0.90176 0.92343 0.92474 0.95363 0.96592 0.96936 0.98022 0.98663 1.01527 1.04285 1.04737 1.05131 1.08907 1.09900 1.11047 1.12844 1.14846 1.16544 1.18508 1.19450 1.20284 1.22287 1.23708 1.25845 1.27871 1.29056 1.30583 1.32851 1.34386 1.37074 1.37503 1.38902 1.41286 1.42340 1.44228 1.45528 1.45933 1.47670 1.48415 1.49874 1.51662 1.53141 1.53621 1.54536 1.55410 1.56047 1.56289 1.57958 1.58960 1.59944 1.60251 1.61125 1.61474 1.62521 1.62739 1.63977 1.64930 1.65769 1.66239 1.67398 1.68902 1.69360 1.69883 1.70336 1.71925 1.72645 1.73267 1.73665 1.75550 1.76782 1.77887 1.78951 1.79311 1.80752 1.81755 1.82515 1.85016 1.85992 1.87255 1.88689 1.89198 1.91669 1.95472 1.96283 1.97879 1.98954 2.01814 2.03123 2.04242 2.06361 2.09206 2.09360 2.11125 2.11706 2.13502 2.15052 2.16334 2.16471 2.18641 2.19004 2.20997 2.26491 2.28968 2.29828 2.31456 2.31601 2.32793 2.35971 2.39778 2.41942 2.43874 2.44677 2.44829 2.45912 2.47164 2.49186 2.50104 2.50471 2.51500 2.52704 2.53023 2.54439 2.56222 2.57237 2.58333 2.59069 2.59512 2.60680 2.61358 2.62839 2.63960 2.64374 2.64721 2.66294 2.67505 2.68681 2.70046 2.71152 2.72191 2.73109 2.75399 2.76071 2.77685 2.78283 2.80240 2.81391 2.83972 2.84181 2.86025 2.86384 2.88581 2.89370 2.90746 2.91743 2.94767 2.97892 2.98685 3.01244 3.05963 3.06532 3.08707 3.09620 3.10513 3.14905 3.18881 3.22107 3.32591 3.36293 3.37138 3.40281 3.44300 3.52305 3.59710 3.61915 3.66841 3.71220 3.75734 3.77240 3.78751 3.79473 3.80601 3.80984 3.81899 3.83405 3.84229 3.85810 3.87189 3.90112 4.00792 4.04887 4.11387 4.13786 4.16647 4.22837 4.30533 4.34517 4.84032 4.85824 4.86452 4.93807 5.08248 5.11495 5.24184 5.43583 5.71314 5.88931 23.83248 23.85084 23.88047 23.89465 23.90471 23.92959 23.94103 23.96425 23.97564 35.51925 35.61834 49.93045 50.04492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.121034 -0.334901 -0.067499 -0.211860 -0.202540 -0.360608 -0.287613 -0.401028 -0.299232 -0.138205 -0.041546 0.007825 -0.599993 0.155818 0.148290 0.135128 0.139037 0.184339 0.141920 0.295795 0.144121 0.145394 0.129278 0.138744 0.120482 0.137564 0.146025 0.168082 0.140794 0.170538 0.141555 0.133582 0.141750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.121034 -0.334901 -0.067499 0.083935 0.101568 -0.086443 0.038645 0.017764 0.097559 0.175902 0.269786 0.007825 -0.183106 -0.00000 8.40287124e-01 -9.34486582e-01 3.94403323e-02 1.57586613e+02 3.16892431e+00 1.29772928e+02 -7.86736306e-01 2.87054166e+00 1.15827544e+02 -3.6994 0.0004 0.0004 0.0005 2.0215 7.9966 19.6235 45.4759 57.0049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6052 45.4698 56.9926 66.9431 81.5934 101.8813 108.3570 149.7480 220.8439 239.3029 247.9140 261.6242 285.2100 289.8538 326.4438 345.8965 388.7561 410.1482 427.1451 461.2527 537.3295 575.1008 642.3627 730.0684 775.3985 776.6862 787.5850 865.0790 872.3848 901.5797 916.3096 933.1032 974.2085 1002.0403 1034.8900 1049.4455 1059.5626 1083.1716 1111.4945 1122.4787 1133.9230 1152.2807 1185.0732 1194.8758 1201.3411 1256.6091 1276.1103 1284.7828 1293.8207 1301.6650 1336.1161 1338.6842 1342.3682 1381.0171 1401.0728 1414.7326 1416.3560 1424.2934 1445.4966 1472.5156 1480.7939 1488.4760 1490.3479 1493.0448 1495.9668 1498.2312 1502.8104 1505.6652 1506.7175 1509.8478 1514.0088 1556.0374 1768.6312 2898.4443 2915.6686 2926.4331 3018.5243 3026.5920 3028.1672 3028.7751 3032.4242 3052.6062 3054.6958 3062.9212 3069.1350 3072.9330 3083.0899 3091.1034 3096.7598 3107.7924 3110.1035 3116.2938 3544.7259 3.7102 2.9723 3.0928 4.5916 2.3939 2.7893 3.2319 3.1775 2.0227 1.1427 1.3148 1.3324 2.4386 2.5313 2.5628 3.6488 2.8322 2.0792 2.3217 2.5797 2.0163 3.5763 2.1500 1.6595 1.2469 2.7735 5.2236 1.9042 2.5989 1.7850 1.2965 1.9261 3.3954 2.2257 3.2092 3.0630 1.7211 2.1870 1.6178 1.3935 2.1556 3.9323 1.6032 1.7188 1.8920 2.0643 1.7520 1.6667 1.2230 1.6857 1.2420 1.2360 1.1282 1.3641 1.3110 1.3559 1.2538 1.3157 1.1530 1.1715 1.0674 1.0752 1.0695 1.0829 1.0710 1.0464 1.0384 1.0778 1.0621 1.0873 1.0548 1.6912 9.3602 1.0726 1.0608 1.0617 1.0363 1.0632 1.0650 1.0696 1.0872 1.0594 1.0704 1.0963 1.0885 1.0819 1.1028 1.1004 1.1037 1.1093 1.0959 1.1005 1.0766 0.0008 0.0036 0.0059 0.0121 0.0094 0.0171 0.0224 0.0420 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1.336 0.762 21 0.892 1.167 0.571 22 0.931 1.085 0.495 0.240165e+21 20.380511 46.927860 0.109000e+07 6.037426 13.901688 0.100000e+01 0.000000 0.000000 0.101442e+09 8.006219 18.435000 0.217203e+07 6.336865 14.591172 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1358 -2.3752 0.1002 3.1958 -74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829 6.6589 -3.9723 -2.6866 5.6424 1.2353 -0.1829 -5.3899 -3.8681 -3.3957 12.9891 -1.4237 -11.0681 -1.0575 -0.6333 -5.9320 5.4716 -3330.1806 -1023.4069 -418.5915 5.1686 2.4347 20.2042 8.1412 -1.5311 6.9588 -736.0612 -621.8380 -235.5721 4.9087 6.4393 1.7994 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -615.1865983 2.403E-9 3.676E-6 0.2954468 0.3109534 -614.8756449 -614.8747007 -614.93546 4.776117,-2.7922204,-1.9838965,4.448036,-0.0488753,-0.1068071 C01 [X(C9H20N2O2)] 0.8649516 -0.8959884 0.173109 -1.4479647 -0.535372 0.0616714 -0.8015639 -0.9702591 -0.0964823 -0.072958 -0.1831427 -0.4279192 -0.9969704 0.1703248 0.1476746 0.199498 -0.9121159 -0.2387915 0.2734372 -0.3127892 -0.5156848 -0.7138002 0.0893457 -0.0691941 0.142687 -0.6840794 0.0211683 -0.1111849 0.049387 -0.6200448 -1.5180864 -0.0502631 0.0230259 -0.1794369 -0.4744928 0.0487653 0.2816439 0.0359469 -0.558891 0.0569937 0.0097732 0.0035219 -0.0320972 0.0385085 0.0246767 -0.0525032 -0.0128562 0.0137259 0.2887542 0.0890506 0.1634572 0.0627309 0.4591359 0.0546572 0.186075 0.0452239 0.3537914 0.4766133 0.1510511 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propamocarb CONF12 gas 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 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 878.4920599154 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0311523676 0.000000 2.279814 0.000000 4.071810 4.754768 0.000000 2.229933 2.297547 2.924652 0.000000 4.301560 3.632704 2.529465 2.499764 0.000000 4.793656 4.784948 1.470889 3.130845 1.533500 0.000000 3.594044 2.847023 3.083566 1.458049 1.535427 2.573669 0.000000 3.781255 4.607678 1.462140 3.367615 3.077021 2.436400 3.778166 0.000000 5.199667 6.147663 1.459943 4.165122 3.800145 2.414737 4.327646 2.406124 0.000000 1.442473 2.697999 5.328359 3.562604 5.433751 6.038089 4.809510 4.757020 6.457427 0.000000 2.454589 3.235912 5.458317 4.284126 5.555460 6.128358 5.331594 4.525886 6.615165 1.523839 0.000000 1.364564 1.216406 3.837767 1.359712 3.303509 4.140405 2.447346 3.789029 5.149811 2.384094 3.138147 0.000000 3.808319 4.389068 6.966356 5.740979 7.007897 7.631750 6.769455 5.957304 8.085337 2.527270 1.531327 4.510070 0.000000 4.029497 3.246031 2.853026 2.731921 1.094043 2.183049 2.157058 2.844748 4.235272 4.951533 4.822050 3.092135 6.212545 0.000000 5.298965 4.302818 3.435487 3.418579 1.095890 2.134982 2.152359 4.030805 4.539366 6.376854 6.463144 4.188345 7.861470 1.750531 0.000000 5.618515 5.533546 2.128352 4.130505 2.168174 1.106864 3.514899 2.678064 2.751224 6.757021 6.627308 4.997065 8.078629 2.517751 2.433299 0.000000 5.412427 5.401713 2.076408 3.517432 2.145471 1.095421 2.804116 3.353486 2.525018 6.749881 7.013970 4.721771 8.535080 3.066705 2.438120 1.765898 0.000000 3.883613 2.475768 4.111548 2.066003 2.168187 3.503663 1.090180 4.630150 5.400809 4.888709 5.418419 2.555453 6.738528 2.510639 2.437204 4.316833 3.750654 0.000000 4.300564 3.769264 3.343419 2.078117 2.168268 2.777122 1.095062 4.364442 4.313667 5.605869 6.273439 3.276209 7.722022 3.064606 2.525339 3.776066 2.563012 1.765271 0.000000 2.329660 3.142742 2.245117 1.013702 2.767742 2.867309 2.097150 2.800132 3.332479 3.760794 4.436919 2.024693 5.934546 3.062891 3.783222 3.881298 3.230033 2.955019 2.458627 0.000000 3.668680 4.996517 2.096657 3.769698 4.045145 3.376769 4.494332 1.092018 2.616405 4.544565 4.346512 4.056525 5.705835 3.821095 5.050676 3.682855 4.160028 5.355000 5.029050 3.043282 0.000000 3.132207 3.674389 2.108923 2.894746 2.756627 2.709088 3.354811 1.090215 3.356631 3.988651 3.670539 3.012379 5.119888 2.222537 3.741373 3.041759 3.719618 4.021070 4.163317 2.621648 1.759288 0.000000 4.787613 5.416023 2.141310 4.343970 3.503096 2.731635 4.524320 1.104985 2.735595 5.639803 5.176488 4.735640 6.510660 3.175457 4.268641 2.501573 3.676392 5.328125 5.107949 3.850122 1.782269 1.780793 0.000000 5.087924 6.413619 2.098451 4.475274 4.607632 3.363515 4.949671 2.630651 1.092522 6.268486 6.458787 5.321026 7.865426 4.926414 5.456700 3.742629 3.538342 6.014431 4.976671 3.521783 2.364834 3.607976 3.067517 0.000000 6.054353 6.877133 2.143675 5.042034 4.214725 2.726392 5.040513 2.728958 1.105492 7.235113 7.201338 5.966955 8.634268 4.562301 4.806179 2.602456 2.892732 6.074285 5.075804 4.287065 3.034134 3.747826 2.595074 1.779481 0.000000 5.666307 6.505304 2.100634 4.341124 4.012849 2.651914 4.349400 3.355308 1.092619 7.018594 7.355742 5.502891 8.853739 4.682424 4.621365 3.125543 2.286258 5.431796 4.059189 3.549764 3.605877 4.185865 3.744014 1.768848 1.780589 0.000000 2.015509 3.698675 5.812343 4.226119 6.266379 6.702098 5.589153 5.258679 6.771858 1.091933 2.171173 3.222450 2.795609 5.861641 7.257529 7.450030 7.357096 5.761904 6.274036 4.240426 4.834111 4.652388 6.170228 6.414792 7.591740 7.319071 0.000000 2.078162 2.429792 6.029714 3.834757 5.731902 6.554251 4.944281 5.576033 7.238480 1.092322 2.167829 2.538748 2.788525 5.265613 6.569183 7.308851 7.215895 4.790672 5.734476 4.269144 5.494296 4.722608 6.454009 7.140834 8.039894 7.715357 1.779770 0.000000 2.661699 3.886185 4.982423 4.404044 5.522999 5.828398 5.482637 3.897438 5.998027 2.142986 1.095308 3.506180 2.170406 4.810408 6.494567 6.251733 6.743175 5.769050 6.381157 4.318195 3.547442 3.211498 4.487123 5.743918 6.517404 6.828485 2.497146 3.059236 0.000000 2.702329 2.712960 5.230570 4.027137 4.911867 5.657782 4.824567 4.313670 6.514290 2.137524 1.093310 2.889482 2.166649 4.069979 5.720583 6.084615 6.587478 4.803177 5.850432 4.340574 4.399014 3.313125 4.869899 6.536552 7.029853 7.245170 3.056779 2.486948 1.764918 0.000000 4.144445 4.279514 7.563871 5.972982 7.289688 8.094439 6.923332 6.665394 8.769602 2.794703 2.179126 4.649314 1.094165 6.505557 8.065299 8.587105 8.961863 6.723848 7.877993 6.327168 6.521465 5.744079 7.255527 8.623060 9.361550 9.469464 3.165905 2.610700 3.083867 2.519048 0.000000 4.116688 5.106443 7.403960 6.236520 7.724650 8.225347 7.402711 6.415567 8.402531 2.792227 2.183157 5.057370 1.094853 7.004104 8.642166 8.719365 9.086430 7.449493 8.284431 6.315463 5.990361 5.697790 7.018590 8.046786 8.994591 9.162562 2.615757 3.151097 2.536146 3.083676 1.768409 0.000000 4.622246 5.060660 7.312935 6.404995 7.351764 7.935726 7.322489 6.157062 8.412003 3.480598 2.177732 5.230759 1.092676 6.456164 8.159242 8.243303 8.909775 7.303566 8.324534 6.571121 5.937278 5.333870 6.537682 8.216580 8.837146 9.260899 3.795019 3.791311 2.513586 2.517478 1.765414 1.766003 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4512,.0982,-1.1063;-1.411,1.8868,.3067;2.3728,-.9509,-.1811;.4732,1.1837,-.8043;2.0583,1.1901,1.1286;3.0011,.0711,.67;1.4155,1.976,-.0232;1.3968,-1.7585,.5489;3.3814,-1.7979,-.8109;-2.8493,-.102,-.8134;-3.0464,-.9007,.4693;-.84,1.1302,-.4556;-4.5284,-1.1718,.7434;1.27,.8025,1.7809;2.646,1.8839,1.7403;3.472,-.3974,1.5554;3.811,.5227,.0868;.8739,2.8384,.3661;2.192,2.347,-.7003;.8625,.3452,-1.2202;.9537,-2.4933,-.1266;.5881,-1.133,.9275;1.8507,-2.2962,1.4009;2.8969,-2.5183,-1.4741;3.9845,-2.3603,-.0746;4.0592,-1.1864,-1.4113;-3.235,-.6454,-1.6785;-3.3481,.8675,-.748;-2.4962,-1.8439,.3839;-2.6069,-.3378,1.2972;-5.0853,-.2369,.8578;-4.9885,-1.7371,-.0736;-4.659,-1.7499,1.6613; 1.1617972 0.4013833 0.3423857 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= 406 RedAO= T EigKep= 2.19D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186598258382 -615.186598258 1 6.125157945339e+02 -3.190864930633e+03 1.084701630293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT195.500S 2024-09-11T09:48:18.000 -19.15217 -19.08704 -14.32336 -14.32063 -10.30745 -10.21957 -10.20384 -10.20354 -10.19658 -10.19406 -10.17589 -10.16778 -10.16335 -1.09782 -1.00726 -0.93808 -0.92010 -0.79419 -0.77906 -0.71711 -0.71524 -0.68423 -0.63871 -0.60662 -0.58311 -0.57330 -0.54362 -0.50110 -0.49036 -0.48110 -0.46811 -0.46312 -0.45548 -0.44723 -0.43501 -0.42371 -0.41368 -0.40637 -0.40006 -0.39127 -0.37940 -0.37855 -0.37268 -0.35769 -0.35474 -0.35131 -0.34522 -0.33429 -0.29261 -0.27806 -0.25683 -0.23193 -0.00409 0.00821 0.01200 0.01661 0.02363 0.03056 0.03476 0.03995 0.04178 0.04537 0.04908 0.05544 0.05839 0.06487 0.07143 0.07308 0.07698 0.07939 0.08146 0.08652 0.09241 0.09356 0.10944 0.11005 0.11631 0.12084 0.12868 0.13079 0.13127 0.13268 0.14231 0.14607 0.15087 0.15199 0.16279 0.16984 0.17109 0.17689 0.18063 0.18173 0.19079 0.19381 0.19881 0.20255 0.20778 0.21005 0.21445 0.21905 0.22232 0.22440 0.23138 0.23400 0.23466 0.23929 0.24387 0.24894 0.25392 0.25447 0.26202 0.26858 0.27087 0.27273 0.27494 0.28103 0.28725 0.29631 0.29878 0.30343 0.30803 0.30972 0.32367 0.32707 0.33583 0.33882 0.34305 0.35686 0.36328 0.37167 0.37713 0.38282 0.39348 0.40382 0.41118 0.41933 0.42705 0.43812 0.44118 0.45973 0.47914 0.48462 0.49188 0.50570 0.50864 0.51965 0.52877 0.53981 0.54723 0.56316 0.56573 0.57453 0.57844 0.59396 0.59616 0.60815 0.61593 0.61767 0.63446 0.63816 0.64498 0.65170 0.65786 0.67259 0.67838 0.68406 0.68783 0.69565 0.69972 0.70903 0.71309 0.72020 0.72740 0.73216 0.73577 0.74152 0.74892 0.75180 0.75775 0.76518 0.77090 0.77542 0.78986 0.80167 0.84741 0.86288 0.87730 0.90176 0.92343 0.92474 0.95363 0.96592 0.96936 0.98022 0.98663 1.01527 1.04285 1.04737 1.05131 1.08907 1.09900 1.11047 1.12844 1.14846 1.16544 1.18508 1.19450 1.20284 1.22287 1.23708 1.25845 1.27871 1.29056 1.30583 1.32851 1.34386 1.37074 1.37503 1.38902 1.41286 1.42340 1.44228 1.45528 1.45933 1.47670 1.48415 1.49874 1.51662 1.53141 1.53621 1.54536 1.55410 1.56047 1.56289 1.57958 1.58960 1.59944 1.60251 1.61125 1.61474 1.62521 1.62739 1.63977 1.64930 1.65769 1.66239 1.67398 1.68902 1.69360 1.69883 1.70336 1.71925 1.72645 1.73267 1.73665 1.75550 1.76782 1.77887 1.78951 1.79311 1.80752 1.81755 1.82515 1.85016 1.85992 1.87255 1.88689 1.89198 1.91669 1.95472 1.96283 1.97879 1.98954 2.01814 2.03123 2.04242 2.06361 2.09206 2.09360 2.11125 2.11706 2.13502 2.15052 2.16334 2.16471 2.18641 2.19004 2.20997 2.26491 2.28968 2.29828 2.31456 2.31601 2.32793 2.35971 2.39778 2.41942 2.43874 2.44677 2.44829 2.45912 2.47164 2.49186 2.50104 2.50471 2.51500 2.52704 2.53023 2.54439 2.56222 2.57237 2.58333 2.59069 2.59512 2.60680 2.61358 2.62839 2.63960 2.64374 2.64721 2.66294 2.67505 2.68681 2.70046 2.71152 2.72191 2.73109 2.75399 2.76071 2.77685 2.78283 2.80240 2.81391 2.83972 2.84181 2.86025 2.86384 2.88581 2.89370 2.90746 2.91743 2.94767 2.97892 2.98685 3.01244 3.05963 3.06532 3.08707 3.09620 3.10513 3.14905 3.18881 3.22107 3.32591 3.36293 3.37138 3.40281 3.44300 3.52305 3.59710 3.61915 3.66841 3.71220 3.75734 3.77240 3.78751 3.79473 3.80601 3.80984 3.81899 3.83405 3.84229 3.85810 3.87189 3.90112 4.00792 4.04887 4.11387 4.13786 4.16647 4.22837 4.30533 4.34517 4.84032 4.85824 4.86452 4.93807 5.08248 5.11495 5.24184 5.43583 5.71314 5.88931 23.83248 23.85084 23.88047 23.89465 23.90471 23.92959 23.94103 23.96425 23.97564 35.51925 35.61834 49.93045 50.04492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.121036 -0.334901 -0.067498 -0.211861 -0.202540 -0.360608 -0.287613 -0.401028 -0.299232 -0.138204 -0.041546 0.007826 -0.599993 0.155818 0.148290 0.135128 0.139037 0.184339 0.141919 0.295795 0.144120 0.145394 0.129278 0.138744 0.120482 0.137564 0.146025 0.168082 0.140794 0.170538 0.141555 0.133582 0.141749 -0.00000 2.1358 -2.3752 0.1003 3.1958 -74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829 6.6589 -3.9723 -2.6867 5.6424 1.2353 -0.1829 -5.3900 -3.8681 -3.3957 12.9891 -1.4237 -11.0681 -1.0575 -0.6333 -5.9320 5.4716 -3330.1810 -1023.4070 -418.5916 5.1686 2.4348 20.2042 8.1412 -1.5311 6.9588 -736.0613 -621.8381 -235.5722 4.9087 6.4393 1.7994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction propamocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1865983 RMSD=3.734e-09 Dipole=0.86495,-0.8959855,0.1731105 Quadrupole=4.7761224,-2.7922176,-1.9839048,4.4480297,-0.0488762,-0.106807 PG=C01 [X(C9H20N2O2)] 0 -1.4730400319 -0.1585281018 -1.0398975627 0 -1.4383523913 1.8491527859 0.0397156973 0 2.4019095454 -0.9521783132 -0.0731917465 0 0.4304964509 1.0020952423 -0.9940253045 0 2.0699960987 1.3771650027 0.8553481349 0 3.0278719914 0.2149105916 0.5667989271 0 1.3741427722 1.9373732301 -0.3934471879 0 1.4685172788 -1.6402581333 0.8174135463 0 3.413465129 -1.8751140084 -0.5795308236 0 -2.8565239751 -0.3332807404 -0.6708973108 0 -2.9957520771 -0.9003856814 0.7366161718 0 -0.8702224103 0.9832450947 -0.598308293 0 -4.4617434386 -1.1499125938 1.1020874105 0 1.3112038873 1.0929200439 1.5904467087 0 2.6569991628 2.178696761 1.3178951145 0 3.5359831712 -0.0826480783 1.5040445762 0 3.8086424394 0.5746010603 -0.1121474154 0 0.8218808311 2.8430317418 -0.1418870884 0 2.1209782595 2.2006669061 -1.1498031663 0 0.8292770347 0.1122000105 -1.2708874765 0 1.0252994625 -2.4902854027 0.2944271683 0 0.6551563043 -0.9751201535 1.1082832589 0 1.9605339327 -2.0121094566 1.73427636 0 2.9287799018 -2.7096610926 -1.0916012559 0 4.0518599918 -2.2883572277 0.2228368567 0 4.0575712227 -1.3636592781 -1.298806213 0 -3.2528021421 -1.0266177819 -1.4155880967 0 -3.3781239477 0.6224914283 -0.7580807314 0 -2.4241177537 -1.832686629 0.7978423163 0 -2.5472856921 -0.1931598271 1.4394932576 0 -5.0390802468 -0.2209815826 1.0709984296 0 -4.930460035 -1.8580147458 0.411001641 0 -4.5508002219 -1.5620554089 2.1101287077 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propamocarb CONF12 gas 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 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 878.4920599154 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0311523676 0.000000 2.279814 0.000000 4.071810 4.754768 0.000000 2.229933 2.297547 2.924652 0.000000 4.301560 3.632704 2.529465 2.499764 0.000000 4.793656 4.784948 1.470889 3.130845 1.533500 0.000000 3.594044 2.847023 3.083566 1.458049 1.535427 2.573669 0.000000 3.781255 4.607678 1.462140 3.367615 3.077021 2.436400 3.778166 0.000000 5.199667 6.147663 1.459943 4.165122 3.800145 2.414737 4.327646 2.406124 0.000000 1.442473 2.697999 5.328359 3.562604 5.433751 6.038089 4.809510 4.757020 6.457427 0.000000 2.454589 3.235912 5.458317 4.284126 5.555460 6.128358 5.331594 4.525886 6.615165 1.523839 0.000000 1.364564 1.216406 3.837767 1.359712 3.303509 4.140405 2.447346 3.789029 5.149811 2.384094 3.138147 0.000000 3.808319 4.389068 6.966356 5.740979 7.007897 7.631750 6.769455 5.957304 8.085337 2.527270 1.531327 4.510070 0.000000 4.029497 3.246031 2.853026 2.731921 1.094043 2.183049 2.157058 2.844748 4.235272 4.951533 4.822050 3.092135 6.212545 0.000000 5.298965 4.302818 3.435487 3.418579 1.095890 2.134982 2.152359 4.030805 4.539366 6.376854 6.463144 4.188345 7.861470 1.750531 0.000000 5.618515 5.533546 2.128352 4.130505 2.168174 1.106864 3.514899 2.678064 2.751224 6.757021 6.627308 4.997065 8.078629 2.517751 2.433299 0.000000 5.412427 5.401713 2.076408 3.517432 2.145471 1.095421 2.804116 3.353486 2.525018 6.749881 7.013970 4.721771 8.535080 3.066705 2.438120 1.765898 0.000000 3.883613 2.475768 4.111548 2.066003 2.168187 3.503663 1.090180 4.630150 5.400809 4.888709 5.418419 2.555453 6.738528 2.510639 2.437204 4.316833 3.750654 0.000000 4.300564 3.769264 3.343419 2.078117 2.168268 2.777122 1.095062 4.364442 4.313667 5.605869 6.273439 3.276209 7.722022 3.064606 2.525339 3.776066 2.563012 1.765271 0.000000 2.329660 3.142742 2.245117 1.013702 2.767742 2.867309 2.097150 2.800132 3.332479 3.760794 4.436919 2.024693 5.934546 3.062891 3.783222 3.881298 3.230033 2.955019 2.458627 0.000000 3.668680 4.996517 2.096657 3.769698 4.045145 3.376769 4.494332 1.092018 2.616405 4.544565 4.346512 4.056525 5.705835 3.821095 5.050676 3.682855 4.160028 5.355000 5.029050 3.043282 0.000000 3.132207 3.674389 2.108923 2.894746 2.756627 2.709088 3.354811 1.090215 3.356631 3.988651 3.670539 3.012379 5.119888 2.222537 3.741373 3.041759 3.719618 4.021070 4.163317 2.621648 1.759288 0.000000 4.787613 5.416023 2.141310 4.343970 3.503096 2.731635 4.524320 1.104985 2.735595 5.639803 5.176488 4.735640 6.510660 3.175457 4.268641 2.501573 3.676392 5.328125 5.107949 3.850122 1.782269 1.780793 0.000000 5.087924 6.413619 2.098451 4.475274 4.607632 3.363515 4.949671 2.630651 1.092522 6.268486 6.458787 5.321026 7.865426 4.926414 5.456700 3.742629 3.538342 6.014431 4.976671 3.521783 2.364834 3.607976 3.067517 0.000000 6.054353 6.877133 2.143675 5.042034 4.214725 2.726392 5.040513 2.728958 1.105492 7.235113 7.201338 5.966955 8.634268 4.562301 4.806179 2.602456 2.892732 6.074285 5.075804 4.287065 3.034134 3.747826 2.595074 1.779481 0.000000 5.666307 6.505304 2.100634 4.341124 4.012849 2.651914 4.349400 3.355308 1.092619 7.018594 7.355742 5.502891 8.853739 4.682424 4.621365 3.125543 2.286258 5.431796 4.059189 3.549764 3.605877 4.185865 3.744014 1.768848 1.780589 0.000000 2.015509 3.698675 5.812343 4.226119 6.266379 6.702098 5.589153 5.258679 6.771858 1.091933 2.171173 3.222450 2.795609 5.861641 7.257529 7.450030 7.357096 5.761904 6.274036 4.240426 4.834111 4.652388 6.170228 6.414792 7.591740 7.319071 0.000000 2.078162 2.429792 6.029714 3.834757 5.731902 6.554251 4.944281 5.576033 7.238480 1.092322 2.167829 2.538748 2.788525 5.265613 6.569183 7.308851 7.215895 4.790672 5.734476 4.269144 5.494296 4.722608 6.454009 7.140834 8.039894 7.715357 1.779770 0.000000 2.661699 3.886185 4.982423 4.404044 5.522999 5.828398 5.482637 3.897438 5.998027 2.142986 1.095308 3.506180 2.170406 4.810408 6.494567 6.251733 6.743175 5.769050 6.381157 4.318195 3.547442 3.211498 4.487123 5.743918 6.517404 6.828485 2.497146 3.059236 0.000000 2.702329 2.712960 5.230570 4.027137 4.911867 5.657782 4.824567 4.313670 6.514290 2.137524 1.093310 2.889482 2.166649 4.069979 5.720583 6.084615 6.587478 4.803177 5.850432 4.340574 4.399014 3.313125 4.869899 6.536552 7.029853 7.245170 3.056779 2.486948 1.764918 0.000000 4.144445 4.279514 7.563871 5.972982 7.289688 8.094439 6.923332 6.665394 8.769602 2.794703 2.179126 4.649314 1.094165 6.505557 8.065299 8.587105 8.961863 6.723848 7.877993 6.327168 6.521465 5.744079 7.255527 8.623060 9.361550 9.469464 3.165905 2.610700 3.083867 2.519048 0.000000 4.116688 5.106443 7.403960 6.236520 7.724650 8.225347 7.402711 6.415567 8.402531 2.792227 2.183157 5.057370 1.094853 7.004104 8.642166 8.719365 9.086430 7.449493 8.284431 6.315463 5.990361 5.697790 7.018590 8.046786 8.994591 9.162562 2.615757 3.151097 2.536146 3.083676 1.768409 0.000000 4.622246 5.060660 7.312935 6.404995 7.351764 7.935726 7.322489 6.157062 8.412003 3.480598 2.177732 5.230759 1.092676 6.456164 8.159242 8.243303 8.909775 7.303566 8.324534 6.571121 5.937278 5.333870 6.537682 8.216580 8.837146 9.260899 3.795019 3.791311 2.513586 2.517478 1.765414 1.766003 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4512,.0982,-1.1063;-1.411,1.8868,.3067;2.3728,-.9509,-.1811;.4732,1.1837,-.8043;2.0583,1.1901,1.1286;3.0011,.0711,.67;1.4155,1.976,-.0232;1.3968,-1.7585,.5489;3.3814,-1.7979,-.8109;-2.8493,-.102,-.8134;-3.0464,-.9007,.4693;-.84,1.1302,-.4556;-4.5284,-1.1718,.7434;1.27,.8025,1.7809;2.646,1.8839,1.7403;3.472,-.3974,1.5554;3.811,.5227,.0868;.8739,2.8384,.3661;2.192,2.347,-.7003;.8625,.3452,-1.2202;.9537,-2.4933,-.1266;.5881,-1.133,.9275;1.8507,-2.2962,1.4009;2.8969,-2.5183,-1.4741;3.9845,-2.3603,-.0746;4.0592,-1.1864,-1.4113;-3.235,-.6454,-1.6785;-3.3481,.8675,-.748;-2.4962,-1.8439,.3839;-2.6069,-.3378,1.2972;-5.0853,-.2369,.8578;-4.9885,-1.7371,-.0736;-4.659,-1.7499,1.6613; 1.1617972 0.4013833 0.3423857 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= 406 RedAO= T EigKep= 2.19D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.186598258381 -615.186598258 1 6.125157945339e+02 -3.190864930633e+03 1.084701630293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415218100 LenY= 1415042098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.4303 228.32 0.0194 0.000 52 53 0.69387 -614.987037972 2 Singlet-A 5.8837 210.73 0.0055 0.000 52 54 0.51253 52 55 0.44273 52 56 0.15056 3 Singlet-A 5.9191 209.46 0.0116 0.000 52 53 0.10561 52 54 -0.31201 52 55 0.49155 52 56 -0.36568 4 Singlet-A 6.0991 203.28 0.0807 0.000 51 53 0.22670 52 54 -0.24238 52 55 0.14870 52 56 0.48274 52 57 0.33947 5 Singlet-A 6.2167 199.44 0.0052 0.000 51 53 0.63135 52 54 0.11275 52 55 -0.14211 52 56 -0.17606 6 Singlet-A 6.3300 195.87 0.0010 0.000 51 53 -0.10344 52 54 0.23958 52 56 -0.22179 52 57 0.57577 52 62 -0.12836 7 Singlet-A 6.5170 190.25 0.0096 0.000 52 58 0.60173 52 59 -0.25147 52 62 -0.17656 52 64 -0.11686 8 Singlet-A 6.5719 188.66 0.0452 0.000 51 55 0.11957 51 56 0.14787 52 56 0.12093 52 58 0.25624 52 59 0.55911 52 61 0.10506 52 63 0.12191 9 Singlet-A 6.5990 187.88 0.0044 0.000 51 54 0.53658 51 55 -0.12560 51 56 0.30115 52 59 -0.17938 52 60 0.12252 52 61 0.15374 10 Singlet-A 6.6182 187.34 0.0440 0.000 51 54 0.22028 51 55 0.51087 51 56 -0.13230 52 60 -0.33727 52 61 0.12605 PT9388.900S 2024-09-11T10:07:58.000 -19.15217 -19.08704 -14.32336 -14.32063 -10.30745 -10.21957 -10.20384 -10.20354 -10.19658 -10.19406 -10.17589 -10.16778 -10.16335 -1.09782 -1.00726 -0.93808 -0.92010 -0.79419 -0.77906 -0.71711 -0.71524 -0.68423 -0.63871 -0.60662 -0.58311 -0.57330 -0.54362 -0.50110 -0.49036 -0.48110 -0.46811 -0.46312 -0.45548 -0.44723 -0.43501 -0.42371 -0.41368 -0.40637 -0.40006 -0.39127 -0.37940 -0.37855 -0.37268 -0.35769 -0.35474 -0.35131 -0.34522 -0.33429 -0.29261 -0.27806 -0.25683 -0.23193 -0.00409 0.00821 0.01200 0.01661 0.02363 0.03056 0.03476 0.03995 0.04178 0.04537 0.04908 0.05544 0.05839 0.06487 0.07143 0.07308 0.07698 0.07939 0.08146 0.08652 0.09241 0.09356 0.10944 0.11005 0.11631 0.12084 0.12868 0.13079 0.13127 0.13268 0.14231 0.14607 0.15087 0.15199 0.16279 0.16984 0.17109 0.17689 0.18063 0.18173 0.19079 0.19381 0.19881 0.20255 0.20778 0.21005 0.21445 0.21905 0.22232 0.22440 0.23138 0.23400 0.23466 0.23929 0.24387 0.24894 0.25392 0.25447 0.26202 0.26858 0.27087 0.27273 0.27494 0.28103 0.28725 0.29631 0.29878 0.30343 0.30803 0.30972 0.32367 0.32707 0.33583 0.33882 0.34305 0.35686 0.36328 0.37167 0.37713 0.38282 0.39348 0.40382 0.41118 0.41933 0.42705 0.43812 0.44118 0.45973 0.47914 0.48462 0.49188 0.50570 0.50864 0.51965 0.52877 0.53981 0.54723 0.56316 0.56573 0.57453 0.57844 0.59396 0.59616 0.60815 0.61593 0.61767 0.63446 0.63816 0.64498 0.65170 0.65786 0.67259 0.67838 0.68406 0.68783 0.69565 0.69972 0.70903 0.71309 0.72020 0.72740 0.73216 0.73577 0.74152 0.74892 0.75180 0.75775 0.76518 0.77090 0.77542 0.78986 0.80167 0.84741 0.86288 0.87730 0.90176 0.92343 0.92474 0.95363 0.96592 0.96936 0.98022 0.98663 1.01527 1.04285 1.04737 1.05131 1.08907 1.09900 1.11047 1.12844 1.14846 1.16544 1.18508 1.19450 1.20284 1.22287 1.23708 1.25845 1.27871 1.29056 1.30583 1.32851 1.34386 1.37074 1.37503 1.38902 1.41286 1.42340 1.44228 1.45528 1.45933 1.47670 1.48415 1.49874 1.51662 1.53141 1.53621 1.54536 1.55410 1.56047 1.56289 1.57958 1.58960 1.59944 1.60251 1.61125 1.61474 1.62521 1.62739 1.63977 1.64930 1.65769 1.66239 1.67398 1.68902 1.69360 1.69883 1.70336 1.71925 1.72645 1.73267 1.73665 1.75550 1.76782 1.77887 1.78951 1.79311 1.80752 1.81755 1.82515 1.85016 1.85992 1.87255 1.88689 1.89198 1.91669 1.95472 1.96283 1.97879 1.98954 2.01814 2.03123 2.04242 2.06361 2.09206 2.09360 2.11125 2.11706 2.13502 2.15052 2.16334 2.16471 2.18641 2.19004 2.20997 2.26491 2.28968 2.29828 2.31456 2.31601 2.32793 2.35971 2.39778 2.41942 2.43874 2.44677 2.44829 2.45912 2.47164 2.49186 2.50104 2.50471 2.51500 2.52704 2.53023 2.54439 2.56222 2.57237 2.58333 2.59069 2.59512 2.60680 2.61358 2.62839 2.63960 2.64374 2.64721 2.66294 2.67505 2.68681 2.70046 2.71152 2.72191 2.73109 2.75399 2.76071 2.77685 2.78283 2.80240 2.81391 2.83972 2.84181 2.86025 2.86384 2.88581 2.89370 2.90746 2.91743 2.94767 2.97892 2.98685 3.01244 3.05963 3.06532 3.08707 3.09620 3.10513 3.14905 3.18881 3.22107 3.32591 3.36293 3.37138 3.40281 3.44300 3.52305 3.59710 3.61915 3.66841 3.71220 3.75734 3.77240 3.78751 3.79473 3.80601 3.80984 3.81899 3.83405 3.84229 3.85810 3.87189 3.90112 4.00792 4.04887 4.11387 4.13786 4.16647 4.22837 4.30533 4.34517 4.84032 4.85824 4.86452 4.93807 5.08248 5.11495 5.24184 5.43583 5.71314 5.88931 23.83248 23.85084 23.88047 23.89465 23.90471 23.92959 23.94103 23.96425 23.97564 35.51925 35.61834 49.93045 50.04492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.121036 -0.334901 -0.067498 -0.211861 -0.202540 -0.360608 -0.287613 -0.401028 -0.299232 -0.138204 -0.041546 0.007826 -0.599993 0.155818 0.148290 0.135128 0.139037 0.184339 0.141919 0.295795 0.144120 0.145394 0.129278 0.138744 0.120482 0.137564 0.146025 0.168082 0.140794 0.170538 0.141555 0.133582 0.141749 -0.00000 2.1358 -2.3752 0.1003 3.1958 -74.9129 -85.5441 -84.2585 5.6424 1.2353 -0.1829 6.6589 -3.9723 -2.6867 5.6424 1.2353 -0.1829 -5.3900 -3.8681 -3.3957 12.9891 -1.4237 -11.0681 -1.0575 -0.6333 -5.9320 5.4716 -3330.1810 -1023.4070 -418.5916 5.1686 2.4348 20.2042 8.1412 -1.5311 6.9588 -736.0613 -621.8381 -235.5722 4.9087 6.4393 1.7994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum propamocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.1865983 RMSD=3.733e-09 PG=C01 [X(C9H20N2O2)] 0 -1.4730400319 -0.1585281018 -1.0398975627 0 -1.4383523913 1.8491527859 0.0397156973 0 2.4019095454 -0.9521783132 -0.0731917465 0 0.4304964509 1.0020952423 -0.9940253045 0 2.0699960987 1.3771650027 0.8553481349 0 3.0278719914 0.2149105916 0.5667989271 0 1.3741427722 1.9373732301 -0.3934471879 0 1.4685172788 -1.6402581333 0.8174135463 0 3.413465129 -1.8751140084 -0.5795308236 0 -2.8565239751 -0.3332807404 -0.6708973108 0 -2.9957520771 -0.9003856814 0.7366161718 0 -0.8702224103 0.9832450947 -0.598308293 0 -4.4617434386 -1.1499125938 1.1020874105 0 1.3112038873 1.0929200439 1.5904467087 0 2.6569991628 2.178696761 1.3178951145 0 3.5359831712 -0.0826480783 1.5040445762 0 3.8086424394 0.5746010603 -0.1121474154 0 0.8218808311 2.8430317418 -0.1418870884 0 2.1209782595 2.2006669061 -1.1498031663 0 0.8292770347 0.1122000105 -1.2708874765 0 1.0252994625 -2.4902854027 0.2944271683 0 0.6551563043 -0.9751201535 1.1082832589 0 1.9605339327 -2.0121094566 1.73427636 0 2.9287799018 -2.7096610926 -1.0916012559 0 4.0518599918 -2.2883572277 0.2228368567 0 4.0575712227 -1.3636592781 -1.298806213 0 -3.2528021421 -1.0266177819 -1.4155880967 0 -3.3781239477 0.6224914283 -0.7580807314 0 -2.4241177537 -1.832686629 0.7978423163 0 -2.5472856921 -0.1931598271 1.4394932576 0 -5.0390802468 -0.2209815826 1.0709984296 0 -4.930460035 -1.8580147458 0.411001641 0 -4.5508002219 -1.5620554089 2.1101287077 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.473,-.1585,-1.0399;-1.4384,1.8492,.0397;2.4019,-.9522,-.0732;.4305,1.0021,-.994;2.07,1.3772,.8553;3.0279,.2149,.5668;1.3741,1.9374,-.3934;1.4685,-1.6403,.8174;3.4135,-1.8751,-.5795;-2.8565,-.3333,-.6709;-2.9958,-.9004,.7366;-.8702,.9832,-.5983;-4.4617,-1.1499,1.1021;1.3112,1.0929,1.5904;2.657,2.1787,1.3179;3.536,-.0826,1.504;3.8086,.5746,-.1121;.8219,2.843,-.1419;2.121,2.2007,-1.1498;.8293,.1122,-1.2709;1.0253,-2.4903,.2944;.6552,-.9751,1.1083;1.9605,-2.0121,1.7343;2.9288,-2.7097,-1.0916;4.0519,-2.2884,.2228;4.0576,-1.3637,-1.2988;-3.2528,-1.0266,-1.4156;-3.3781,.6225,-.7581;-2.4241,-1.8327,.7978;-2.5473,-.1932,1.4395;-5.0391,-.221,1.071;-4.9305,-1.858,.411;-4.5508,-1.5621,2.1101; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propamocarb CONF12 gas 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 22 23 24 25 26 27 28 29 30 31 32 33 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 687 A 687 974 765 52 52 878.4920599154 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0311523676 0.000000 2.279814 0.000000 4.071810 4.754768 0.000000 2.229933 2.297547 2.924652 0.000000 4.301560 3.632704 2.529465 2.499764 0.000000 4.793656 4.784948 1.470889 3.130845 1.533500 0.000000 3.594044 2.847023 3.083566 1.458049 1.535427 2.573669 0.000000 3.781255 4.607678 1.462140 3.367615 3.077021 2.436400 3.778166 0.000000 5.199667 6.147663 1.459943 4.165122 3.800145 2.414737 4.327646 2.406124 0.000000 1.442473 2.697999 5.328359 3.562604 5.433751 6.038089 4.809510 4.757020 6.457427 0.000000 2.454589 3.235912 5.458317 4.284126 5.555460 6.128358 5.331594 4.525886 6.615165 1.523839 0.000000 1.364564 1.216406 3.837767 1.359712 3.303509 4.140405 2.447346 3.789029 5.149811 2.384094 3.138147 0.000000 3.808319 4.389068 6.966356 5.740979 7.007897 7.631750 6.769455 5.957304 8.085337 2.527270 1.531327 4.510070 0.000000 4.029497 3.246031 2.853026 2.731921 1.094043 2.183049 2.157058 2.844748 4.235272 4.951533 4.822050 3.092135 6.212545 0.000000 5.298965 4.302818 3.435487 3.418579 1.095890 2.134982 2.152359 4.030805 4.539366 6.376854 6.463144 4.188345 7.861470 1.750531 0.000000 5.618515 5.533546 2.128352 4.130505 2.168174 1.106864 3.514899 2.678064 2.751224 6.757021 6.627308 4.997065 8.078629 2.517751 2.433299 0.000000 5.412427 5.401713 2.076408 3.517432 2.145471 1.095421 2.804116 3.353486 2.525018 6.749881 7.013970 4.721771 8.535080 3.066705 2.438120 1.765898 0.000000 3.883613 2.475768 4.111548 2.066003 2.168187 3.503663 1.090180 4.630150 5.400809 4.888709 5.418419 2.555453 6.738528 2.510639 2.437204 4.316833 3.750654 0.000000 4.300564 3.769264 3.343419 2.078117 2.168268 2.777122 1.095062 4.364442 4.313667 5.605869 6.273439 3.276209 7.722022 3.064606 2.525339 3.776066 2.563012 1.765271 0.000000 2.329660 3.142742 2.245117 1.013702 2.767742 2.867309 2.097150 2.800132 3.332479 3.760794 4.436919 2.024693 5.934546 3.062891 3.783222 3.881298 3.230033 2.955019 2.458627 0.000000 3.668680 4.996517 2.096657 3.769698 4.045145 3.376769 4.494332 1.092018 2.616405 4.544565 4.346512 4.056525 5.705835 3.821095 5.050676 3.682855 4.160028 5.355000 5.029050 3.043282 0.000000 3.132207 3.674389 2.108923 2.894746 2.756627 2.709088 3.354811 1.090215 3.356631 3.988651 3.670539 3.012379 5.119888 2.222537 3.741373 3.041759 3.719618 4.021070 4.163317 2.621648 1.759288 0.000000 4.787613 5.416023 2.141310 4.343970 3.503096 2.731635 4.524320 1.104985 2.735595 5.639803 5.176488 4.735640 6.510660 3.175457 4.268641 2.501573 3.676392 5.328125 5.107949 3.850122 1.782269 1.780793 0.000000 5.087924 6.413619 2.098451 4.475274 4.607632 3.363515 4.949671 2.630651 1.092522 6.268486 6.458787 5.321026 7.865426 4.926414 5.456700 3.742629 3.538342 6.014431 4.976671 3.521783 2.364834 3.607976 3.067517 0.000000 6.054353 6.877133 2.143675 5.042034 4.214725 2.726392 5.040513 2.728958 1.105492 7.235113 7.201338 5.966955 8.634268 4.562301 4.806179 2.602456 2.892732 6.074285 5.075804 4.287065 3.034134 3.747826 2.595074 1.779481 0.000000 5.666307 6.505304 2.100634 4.341124 4.012849 2.651914 4.349400 3.355308 1.092619 7.018594 7.355742 5.502891 8.853739 4.682424 4.621365 3.125543 2.286258 5.431796 4.059189 3.549764 3.605877 4.185865 3.744014 1.768848 1.780589 0.000000 2.015509 3.698675 5.812343 4.226119 6.266379 6.702098 5.589153 5.258679 6.771858 1.091933 2.171173 3.222450 2.795609 5.861641 7.257529 7.450030 7.357096 5.761904 6.274036 4.240426 4.834111 4.652388 6.170228 6.414792 7.591740 7.319071 0.000000 2.078162 2.429792 6.029714 3.834757 5.731902 6.554251 4.944281 5.576033 7.238480 1.092322 2.167829 2.538748 2.788525 5.265613 6.569183 7.308851 7.215895 4.790672 5.734476 4.269144 5.494296 4.722608 6.454009 7.140834 8.039894 7.715357 1.779770 0.000000 2.661699 3.886185 4.982423 4.404044 5.522999 5.828398 5.482637 3.897438 5.998027 2.142986 1.095308 3.506180 2.170406 4.810408 6.494567 6.251733 6.743175 5.769050 6.381157 4.318195 3.547442 3.211498 4.487123 5.743918 6.517404 6.828485 2.497146 3.059236 0.000000 2.702329 2.712960 5.230570 4.027137 4.911867 5.657782 4.824567 4.313670 6.514290 2.137524 1.093310 2.889482 2.166649 4.069979 5.720583 6.084615 6.587478 4.803177 5.850432 4.340574 4.399014 3.313125 4.869899 6.536552 7.029853 7.245170 3.056779 2.486948 1.764918 0.000000 4.144445 4.279514 7.563871 5.972982 7.289688 8.094439 6.923332 6.665394 8.769602 2.794703 2.179126 4.649314 1.094165 6.505557 8.065299 8.587105 8.961863 6.723848 7.877993 6.327168 6.521465 5.744079 7.255527 8.623060 9.361550 9.469464 3.165905 2.610700 3.083867 2.519048 0.000000 4.116688 5.106443 7.403960 6.236520 7.724650 8.225347 7.402711 6.415567 8.402531 2.792227 2.183157 5.057370 1.094853 7.004104 8.642166 8.719365 9.086430 7.449493 8.284431 6.315463 5.990361 5.697790 7.018590 8.046786 8.994591 9.162562 2.615757 3.151097 2.536146 3.083676 1.768409 0.000000 4.622246 5.060660 7.312935 6.404995 7.351764 7.935726 7.322489 6.157062 8.412003 3.480598 2.177732 5.230759 1.092676 6.456164 8.159242 8.243303 8.909775 7.303566 8.324534 6.571121 5.937278 5.333870 6.537682 8.216580 8.837146 9.260899 3.795019 3.791311 2.513586 2.517478 1.765414 1.766003 0.000000 C9H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4512,.0982,-1.1063;-1.411,1.8868,.3067;2.3728,-.9509,-.1811;.4732,1.1837,-.8043;2.0583,1.1901,1.1286;3.0011,.0711,.67;1.4155,1.976,-.0232;1.3968,-1.7585,.5489;3.3814,-1.7979,-.8109;-2.8493,-.102,-.8134;-3.0464,-.9007,.4693;-.84,1.1302,-.4556;-4.5284,-1.1718,.7434;1.27,.8025,1.7809;2.646,1.8839,1.7403;3.472,-.3974,1.5554;3.811,.5227,.0868;.8739,2.8384,.3661;2.192,2.347,-.7003;.8625,.3452,-1.2202;.9537,-2.4933,-.1266;.5881,-1.133,.9275;1.8507,-2.2962,1.4009;2.8969,-2.5183,-1.4741;3.9845,-2.3603,-.0746;4.0592,-1.1864,-1.4113;-3.235,-.6454,-1.6785;-3.3481,.8675,-.748;-2.4962,-1.8439,.3839;-2.6069,-.3378,1.2972;-5.0853,-.2369,.8578;-4.9885,-1.7371,-.0736;-4.659,-1.7499,1.6613; 1.1617972 0.4013833 0.3423857 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= 687 RedAO= T EigKep= 1.40D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 762 762 762 762 762 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.191631119324 -615.226648757078 -0.035017637754 -615.226626820341 0.000021936736 -615.226823494881 -0.000196674539 -615.226831330823 -0.000007835943 -615.226834396223 -0.000003065400 -615.226834584494 -0.000000188271 -615.226834603460 -0.000000018966 -615.226834604106 -0.000000000646 -615.226834604203 -0.000000000097 -615.226834604 10 6.123772640560e+02 -3.190919270935e+03 1.084854264727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414393588 LenY= 1413807598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT6880.400S 2024-09-11T10:22:27.000 -19.15222 -19.08567 -14.32265 -14.32052 -10.30440 -10.21761 -10.20231 -10.20195 -10.19503 -10.19242 -10.17435 -10.16620 -10.16172 -1.09434 -1.00385 -0.93650 -0.91832 -0.79271 -0.77783 -0.71609 -0.71366 -0.68289 -0.63762 -0.60548 -0.58217 -0.57219 -0.54217 -0.50016 -0.48951 -0.48031 -0.46720 -0.46231 -0.45454 -0.44627 -0.43435 -0.42290 -0.41277 -0.40576 -0.39923 -0.39054 -0.37871 -0.37763 -0.37182 -0.35692 -0.35411 -0.35060 -0.34444 -0.33367 -0.29238 -0.27744 -0.25706 -0.23230 -0.00522 0.00723 0.01109 0.01513 0.02274 0.02906 0.03330 0.03894 0.04048 0.04418 0.04847 0.05417 0.05679 0.06397 0.06981 0.07095 0.07516 0.07785 0.07901 0.08471 0.09024 0.09105 0.10691 0.10769 0.11274 0.11792 0.12607 0.12840 0.12889 0.13059 0.13905 0.14296 0.14619 0.14860 0.15851 0.16406 0.16732 0.17316 0.17563 0.17763 0.18497 0.18727 0.19228 0.19402 0.19954 0.20530 0.20736 0.21246 0.21338 0.21605 0.22322 0.22402 0.22818 0.23070 0.23481 0.23942 0.24484 0.24637 0.25079 0.26038 0.26055 0.26200 0.26603 0.26934 0.27728 0.28261 0.28633 0.28987 0.29335 0.29790 0.30815 0.31051 0.31592 0.32118 0.32482 0.32876 0.33375 0.34142 0.34331 0.34412 0.35293 0.35538 0.35908 0.36646 0.37521 0.37819 0.38408 0.38822 0.39926 0.40274 0.41234 0.41543 0.42432 0.42522 0.42920 0.43929 0.44854 0.45394 0.46476 0.46575 0.47423 0.47980 0.48522 0.48770 0.49809 0.50938 0.51350 0.51541 0.52586 0.53093 0.53425 0.53906 0.54866 0.55596 0.56647 0.57053 0.57748 0.57845 0.58907 0.59282 0.59566 0.59989 0.60570 0.60822 0.61165 0.62063 0.62442 0.62859 0.63198 0.63472 0.64445 0.65210 0.65511 0.65875 0.66305 0.67201 0.67864 0.68425 0.69040 0.69438 0.70088 0.70713 0.71082 0.71724 0.72488 0.72843 0.73457 0.73842 0.74749 0.75278 0.76648 0.77706 0.78115 0.78610 0.79144 0.80329 0.80971 0.81775 0.82538 0.83422 0.84199 0.85197 0.85721 0.86285 0.86729 0.87447 0.88096 0.88742 0.90592 0.91357 0.92614 0.93923 0.94584 0.95277 0.96249 0.96584 0.98065 0.99459 0.99783 1.00725 1.02481 1.03021 1.04377 1.04741 1.05345 1.06054 1.06177 1.07302 1.08136 1.08521 1.09354 1.09608 1.10382 1.11140 1.11621 1.12356 1.12585 1.13898 1.14125 1.14662 1.14856 1.16465 1.17044 1.17580 1.17938 1.18159 1.19213 1.19277 1.20163 1.21584 1.22027 1.22669 1.22988 1.23444 1.24575 1.25202 1.25717 1.26278 1.26668 1.27399 1.28446 1.29551 1.30102 1.30777 1.32144 1.32422 1.33150 1.33429 1.34468 1.34668 1.35368 1.36115 1.36436 1.36794 1.38205 1.38827 1.39628 1.40649 1.42076 1.42357 1.43343 1.43669 1.44274 1.44705 1.45687 1.45735 1.46722 1.47214 1.48079 1.49222 1.49446 1.50269 1.51050 1.51502 1.51621 1.52357 1.52826 1.54547 1.55270 1.55905 1.56888 1.57348 1.58759 1.59781 1.61669 1.62315 1.63387 1.64523 1.65644 1.65777 1.66880 1.68888 1.69399 1.72106 1.73077 1.73943 1.77587 1.79472 1.81361 1.82053 1.83568 1.84257 1.85724 1.87779 1.89089 1.90960 1.91565 1.92958 1.93417 1.94373 1.94852 1.96108 1.97728 1.98865 2.00404 2.00880 2.03576 2.04515 2.04905 2.06068 2.06768 2.07264 2.08031 2.09939 2.11764 2.12834 2.14456 2.15964 2.17671 2.20255 2.21465 2.23504 2.24859 2.25590 2.27879 2.28546 2.29072 2.30806 2.32768 2.34188 2.35695 2.37061 2.38852 2.42887 2.44717 2.45253 2.46940 2.50221 2.53529 2.56983 2.60166 2.62173 2.64930 2.66125 2.68229 2.70123 2.70858 2.73277 2.77711 2.78395 2.80232 2.80863 2.82670 2.83670 2.85869 2.86849 2.87778 2.89540 2.90288 2.92022 2.92544 2.93377 2.94201 2.94968 2.96347 2.96823 2.97009 2.98285 2.99329 3.01299 3.01926 3.02787 3.03644 3.04438 3.05268 3.06181 3.07045 3.08220 3.09322 3.10907 3.11302 3.12524 3.13221 3.13809 3.14805 3.17271 3.18171 3.19132 3.19526 3.21345 3.22679 3.23177 3.23990 3.24571 3.25418 3.26173 3.26752 3.27258 3.28471 3.29988 3.30862 3.31470 3.32955 3.34095 3.35609 3.36238 3.37134 3.39179 3.39655 3.40530 3.42059 3.44579 3.45074 3.46867 3.49644 3.53045 3.54514 3.57039 3.57329 3.58006 3.58904 3.61497 3.62016 3.66091 3.66159 3.66678 3.67443 3.69247 3.70899 3.72137 3.74973 3.75412 3.76996 3.80441 3.80769 3.83505 3.84690 3.86572 3.87418 3.88416 3.89269 3.90402 3.91043 3.93547 3.94315 3.96637 3.98080 3.99137 3.99533 4.02415 4.04501 4.05698 4.06741 4.09391 4.10716 4.14221 4.15143 4.16135 4.16851 4.19912 4.23157 4.23819 4.24801 4.27498 4.29022 4.29735 4.30313 4.30772 4.30825 4.31762 4.33367 4.33912 4.35228 4.36131 4.37143 4.37460 4.39012 4.40302 4.41529 4.43824 4.44958 4.45193 4.45799 4.46941 4.48178 4.49469 4.52579 4.53934 4.55128 4.55441 4.56266 4.56844 4.57220 4.57698 4.58861 4.60311 4.62134 4.62356 4.62998 4.63611 4.67065 4.68151 4.68225 4.68599 4.70187 4.71325 4.72759 4.74048 4.75494 4.78394 4.80905 4.82184 4.85638 4.89994 4.94559 4.96893 4.97278 4.98163 5.01838 5.02955 5.04161 5.10424 5.12282 5.13404 5.16525 5.22721 5.24693 5.29984 5.31128 5.34728 5.40110 5.44517 5.47895 5.50252 5.52087 5.54803 5.57564 5.58433 5.61749 5.63126 5.67134 5.72845 5.74916 5.76007 5.77282 5.78416 5.78576 5.81040 5.81546 5.82006 5.82621 5.85021 5.86655 5.87740 5.88783 5.91732 5.92598 5.94855 6.02018 6.06016 6.15548 6.33330 6.38582 6.46803 6.71731 7.01705 7.10712 7.17565 7.20593 7.21798 7.23688 7.26382 7.29588 7.31364 7.32644 7.33282 7.36117 7.39117 7.39803 7.40092 7.42592 7.46885 7.51049 7.53693 7.56726 7.66748 7.71915 7.74680 7.75472 7.76568 7.81036 7.90160 7.94849 7.97495 7.98237 8.02320 8.03019 8.04984 8.07585 8.09919 8.11532 8.13339 8.16073 8.20894 8.22511 8.30019 8.33973 8.40344 8.44496 8.51294 8.57364 8.59643 10.45192 10.62962 10.64288 10.67589 10.74762 10.83436 11.23459 11.28353 11.32924 11.38468 14.44143 14.44772 14.47535 14.48991 14.58756 14.71785 14.83592 14.99827 15.12358 15.20850 24.22928 24.27646 24.34797 24.36633 24.40058 24.44403 24.51712 24.52447 25.21274 35.99599 36.15105 50.24120 50.51896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.621017 -0.739552 -0.538784 -0.802487 -0.115139 -0.183551 0.013417 -0.357710 -0.104670 0.121608 -0.148210 1.028686 -0.626552 0.150147 0.129972 0.125449 0.149709 0.160524 0.144176 0.256759 0.155540 0.174351 0.133289 0.135417 0.120417 0.134433 0.147381 0.176886 0.150457 0.178618 0.158409 0.150633 0.141394 -0.00000 2.1279 -2.3350 0.0295 3.1593 -75.2368 -85.4036 -83.9391 5.5456 1.1968 -0.1879 6.2897 -3.8771 -2.4126 5.5456 1.1968 -0.1879 -5.0822 -3.2598 -3.8362 12.5056 -1.0988 -10.8560 -1.1610 -0.3581 -5.9641 5.1704 -3334.6738 -1022.4706 -417.6624 4.1120 2.4417 19.2020 7.5336 -1.1365 6.8387 -736.1000 -621.9147 -235.2138 4.9253 6.3988 1.6197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-11T00:00:00.000 0 Single Point propamocarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2268346 RMSD=4.953e-09 Dipole=0.860637,-0.8853075,0.1430828 Quadrupole=4.5043228,-2.7219401,-1.7823827,4.3658242,-0.0493696,-0.0850653 PG=C01 [X(C9H20N2O2)] 0 -1.4730400319 -0.1585281018 -1.0398975627 0 -1.4383523913 1.8491527859 0.0397156973 0 2.4019095454 -0.9521783132 -0.0731917465 0 0.4304964509 1.0020952423 -0.9940253045 0 2.0699960987 1.3771650027 0.8553481349 0 3.0278719914 0.2149105916 0.5667989271 0 1.3741427722 1.9373732301 -0.3934471879 0 1.4685172788 -1.6402581333 0.8174135463 0 3.413465129 -1.8751140084 -0.5795308236 0 -2.8565239751 -0.3332807404 -0.6708973108 0 -2.9957520771 -0.9003856814 0.7366161718 0 -0.8702224103 0.9832450947 -0.598308293 0 -4.4617434386 -1.1499125938 1.1020874105 0 1.3112038873 1.0929200439 1.5904467087 0 2.6569991628 2.178696761 1.3178951145 0 3.5359831712 -0.0826480783 1.5040445762 0 3.8086424394 0.5746010603 -0.1121474154 0 0.8218808311 2.8430317418 -0.1418870884 0 2.1209782595 2.2006669061 -1.1498031663 0 0.8292770347 0.1122000105 -1.2708874765 0 1.0252994625 -2.4902854027 0.2944271683 0 0.6551563043 -0.9751201535 1.1082832589 0 1.9605339327 -2.0121094566 1.73427636 0 2.9287799018 -2.7096610926 -1.0916012559 0 4.0518599918 -2.2883572277 0.2228368567 0 4.0575712227 -1.3636592781 -1.298806213 0 -3.2528021421 -1.0266177819 -1.4155880967 0 -3.3781239477 0.6224914283 -0.7580807314 0 -2.4241177537 -1.832686629 0.7978423163 0 -2.5472856921 -0.1931598271 1.4394932576 0 -5.0390802468 -0.2209815826 1.0709984296 0 -4.930460035 -1.8580147458 0.411001641 0 -4.5508002219 -1.5620554089 2.1101287077