Gaussian 16 GINC-CIBELES23 ALCAMI Optimization propamocarb CONF24 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:-1.5857,-.0237,-.3619;-1.2832,2.0884,.3643;2.5073,-.9991,-.1273;.381,.9281,-.6814;2.4296,1.3885,.642;3.2718,.1888,.2215;1.4468,1.864,-.4247;1.8581,-1.5947,1.021;3.3334,-1.9688,-.8113;-2.93,.0014,.0976;-3.5238,-1.3765,-.1142;-.8604,1.0931,-.1729;-4.9701,-1.4316,.3574;1.8927,1.1969,1.5745;3.1226,2.2053,.8631;4.011,-.032,1.0116;3.8501,.4771,-.662;1.0009,2.8107,-.1248;1.9873,2.0515,-1.3579;.6768,-.0016,-.9443;1.2828,-2.4669,.709;1.1585,-.8971,1.4794;2.5701,-1.919,1.7959;4.1659,-2.3453,-.1964;3.7585,-1.5302,-1.7149;2.7305,-2.8261,-1.113;-3.5051,.7548,-.4498;-2.9695,.2755,1.1559;-3.4669,-1.6424,-1.1726;-2.9283,-2.1163,.4267;-5.055,-1.1913,1.4184;-5.5967,-.7255,-.1897;-5.3935,-2.4248,.2125; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484682/Gau-715483.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484682/" 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 CONF24 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 1.4208 1.3451 1.2075 1.4551 1.4473 1.4459 1.4415 1.3516 1.0105 1.5249 1.5263 1.0929 1.0937 1.1043 1.0945 1.0886 1.0946 1.0904 1.0892 1.1012 1.1014 1.0907 1.0906 1.5153 1.0945 1.094 1.5223 1.0928 1.0929 1.0912 1.0911 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 33 116.7498 112.4292 111.145 110.8284 122.198 115.294 118.6251 114.0755 111.6325 107.0555 109.5439 108.458 105.6528 114.7196 111.091 107.4069 109.2512 107.8914 106.0569 113.4731 108.1071 108.9324 110.0101 109.3441 106.7465 109.8058 111.0023 112.9237 107.0849 107.878 107.9245 113.387 110.1802 110.0146 107.7839 107.6724 107.5994 108.0277 110.3409 110.5735 110.4962 110.4178 107.0014 111.218 109.647 109.4422 109.9194 109.8687 106.6362 123.9254 109.9413 126.1301 111.5437 111.5238 111.165 107.4793 107.4484 107.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -175.6729 63.439 -54.7405 0.5664 -178.8176 -68.8991 55.6136 171.1825 166.2051 -69.2822 46.2867 178.858 60.6457 -60.706 -56.0726 -174.2849 64.3634 62.5144 -58.3813 -176.8526 -63.2765 175.8278 57.3565 101.4609 -20.8485 -136.4842 -56.019 -178.3284 66.0359 -169.1026 11.5303 -12.3378 168.2951 -59.4092 175.1127 60.2399 65.4361 -60.0421 -174.9149 -179.3962 55.1257 -59.7471 67.9783 -170.7736 -53.8474 -57.9711 63.277 -179.7968 -172.8256 -51.5775 65.3487 179.9341 -58.2852 58.3554 -59.2745 62.5062 179.1468 58.9048 -179.3144 -62.6738 -59.6212 60.5661 -179.5246 178.7567 -61.0559 58.8533 61.7084 -178.1042 -58.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 628 419 864.8092852592 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= 2.02D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00203 0.00421 0.00472 0.00570 0.00621 0.00924 0.01070 0.01084 0.01865 0.02346 0.02415 0.02861 0.03749 0.03860 0.04404 0.04539 0.04964 0.04985 0.05375 0.05428 0.05541 0.05572 0.05575 0.05803 0.07288 0.07300 0.07562 0.07626 0.07697 0.08232 0.08599 0.09712 0.09841 0.11345 0.12109 0.12533 0.13140 0.13654 0.13942 0.14926 0.15562 0.15992 0.16000 0.16000 0.16003 0.16011 0.16076 0.16130 0.16415 0.17571 0.18553 0.21585 0.22022 0.22423 0.22487 0.23550 0.24192 0.25210 0.26406 0.28733 0.30032 0.30414 0.30745 0.33253 0.33541 0.33575 0.34237 0.34279 0.34302 0.34332 0.34400 0.34483 0.34499 0.34595 0.34683 0.34700 0.34737 0.34759 0.34857 0.34928 0.35015 0.36018 0.37776 0.38320 0.39083 0.39743 0.41826 0.46303 0.48014 0.53090 0.56730 1.00988 -2.22451111e-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 2.72439 2.57683 2.29793 2.78017 2.76310 2.75904 2.75382 2.56940 1.91579 2.89791 2.90119 2.06760 2.07095 2.09143 2.06996 2.06020 2.07022 2.06373 2.06058 2.08800 2.08897 2.06470 2.06457 2.86981 2.06763 2.06742 2.89435 2.06844 2.06897 2.06814 2.06798 2.06474 2.02066 1.96011 1.93694 1.93509 2.11172 2.00871 2.04208 1.98852 1.94172 1.87438 1.90516 1.89536 1.85301 2.00070 1.92881 1.86961 1.90942 1.88850 1.86085 1.97471 1.87417 1.89144 1.92453 1.91590 1.88021 1.91109 1.92893 1.96029 1.87622 1.89227 1.89276 1.96564 1.91854 1.91564 1.88867 1.88687 1.88650 1.87736 1.90588 1.90771 1.94728 1.94803 1.87724 1.94864 1.90002 1.89968 1.92490 1.92432 1.86407 2.15875 1.91962 2.20474 1.94279 1.94224 1.93747 1.87895 1.87987 1.87965 -3.12616 1.04106 -1.00822 0.03609 -3.09318 -1.19522 0.97204 2.99262 2.91096 -1.20496 0.81561 3.13302 1.06939 -1.04691 -0.97215 -3.03577 1.13111 1.08371 -1.02368 -3.09639 -1.10736 3.06844 0.99572 1.64943 -0.47824 -2.50482 -0.96869 -3.09637 1.16023 -2.89256 0.26175 -0.28395 2.87036 -1.03545 3.07022 1.04937 1.12716 -1.05036 -3.07121 -3.13524 0.97043 -1.05041 1.18166 -3.00232 -0.93351 -1.00054 1.09865 -3.11572 -3.01355 -0.91436 1.15446 -3.14006 -1.01084 1.01488 -1.05023 1.07899 3.10471 1.05060 -3.10337 -1.07764 -1.04736 1.04862 -3.14128 3.12100 -1.06621 1.02708 1.06663 -3.12058 -1.02729 -0.00001 -0.00000 0.00001 -0.00000 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0.00006 0.00005 -0.00012 -0.00009 -0.00012 0.00015 0.00017 0.00015 0.00010 0.00009 -0.00015 -0.00015 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00007 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 -0.00007 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 2.72435 2.57681 2.29794 2.78016 2.76308 2.75903 2.75384 2.56944 1.91579 2.89793 2.90119 2.06759 2.07095 2.09143 2.06996 2.06020 2.07021 2.06373 2.06058 2.08801 2.08898 2.06470 2.06457 2.86982 2.06763 2.06743 2.89434 2.06844 2.06897 2.06813 2.06798 2.06474 2.02067 1.96012 1.93696 1.93509 2.11166 2.00871 2.04201 1.98852 1.94171 1.87438 1.90516 1.89536 1.85304 2.00069 1.92882 1.86962 1.90940 1.88850 1.86085 1.97470 1.87415 1.89143 1.92453 1.91591 1.88025 1.91109 1.92894 1.96029 1.87624 1.89226 1.89275 1.96564 1.91854 1.91564 1.88866 1.88687 1.88651 1.87736 1.90590 1.90773 1.94727 1.94802 1.87722 1.94864 1.90001 1.89967 1.92490 1.92433 1.86408 2.15873 1.91962 2.20475 1.94278 1.94223 1.93747 1.87896 1.87988 1.87966 -3.12621 1.04102 -1.00827 0.03610 -3.09318 -1.19524 0.97199 2.99259 2.91091 -1.20504 0.81556 3.13293 1.06929 -1.04700 -0.97219 -3.03583 1.13106 1.08380 -1.02358 -3.09631 -1.10730 3.06850 0.99577 1.64932 -0.47833 -2.50494 -0.96855 -3.09620 1.16038 -2.89246 0.26185 -0.28410 2.87021 -1.03549 3.07019 1.04935 1.12710 -1.05041 -3.07125 -3.13527 0.97040 -1.05044 1.18163 -3.00239 -0.93353 -1.00056 1.09861 -3.11572 -3.01359 -0.91443 1.15443 -3.14009 -1.01088 1.01484 -1.05025 1.07897 3.10469 1.05054 -3.10343 -1.07771 -1.04735 1.04862 -3.14128 3.12102 -1.06619 1.02709 1.06663 -3.12058 -1.02730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000456 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.308159e-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 1.4417 1.3636 1.216 1.4712 1.4622 1.46 1.4573 1.3597 1.0138 1.5335 1.5352 1.0941 1.0959 1.1067 1.0954 1.0902 1.0955 1.0921 1.0904 1.1049 1.1054 1.0926 1.0925 1.5186 1.0941 1.094 1.5316 1.0946 1.0949 1.0944 1.0943 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 115.7754 112.3061 110.9785 110.8726 120.9925 115.0906 117.0027 113.9339 111.2524 107.3943 109.1577 108.5962 106.1696 114.6314 110.5124 107.1207 109.4019 108.203 106.6187 113.1424 107.3819 108.3718 110.2675 109.7729 107.7282 109.4974 110.5198 112.3166 107.4996 108.4191 108.4469 112.6227 109.9241 109.7582 108.2128 108.11 108.0885 107.5646 109.1986 109.3037 111.5707 111.6138 107.5582 111.6487 108.8633 108.8436 110.2886 110.2551 106.8033 123.6871 109.9862 126.3225 111.3136 111.2823 111.0089 107.656 107.7084 107.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.1158 59.6485 -57.7668 2.068 -177.226 -68.4813 55.6937 171.4642 166.7857 -69.0393 46.7312 179.5086 61.2716 -59.9834 -55.7 -173.937 64.808 62.092 -58.6523 -177.4103 -63.4471 175.8086 57.0506 94.5057 -27.401 -143.5157 -55.5021 -177.4087 66.4766 -165.7318 14.9974 -16.2694 164.4598 -59.327 175.9105 60.1245 64.5812 -60.1812 -175.9672 -179.6359 55.6016 -60.1843 67.7044 -172.0205 -53.4863 -57.3269 62.9482 -178.5176 -172.6638 -52.3887 66.1455 -179.912 -57.9169 58.1484 -60.1735 61.8216 177.8869 60.1951 -177.8098 -61.7445 -60.0094 60.0815 -179.9822 178.82 -61.0892 58.8471 61.1133 -178.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0292856408 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:-1.5857,-.0237,-.3619;-1.2832,2.0884,.3643;2.5073,-.9991,-.1272;.381,.9281,-.6814;2.4296,1.3885,.642;3.2718,.1889,.2215;1.4468,1.864,-.4247;1.8581,-1.5948,1.021;3.3334,-1.9688,-.8113;-2.93,.0014,.0976;-3.5238,-1.3765,-.1142;-.8604,1.0931,-.1729;-4.9701,-1.4316,.3574;1.8927,1.1969,1.5745;3.1226,2.2053,.8631;4.011,-.032,1.0116;3.8501,.4771,-.662;1.0009,2.8107,-.1248;1.9873,2.0515,-1.3579;.6768,-.0016,-.9443;1.2828,-2.4669,.709;1.1585,-.8971,1.4794;2.5701,-1.919,1.7959;4.1659,-2.3453,-.1964;3.7585,-1.5302,-1.7149;2.7305,-2.8261,-1.113;-3.5051,.7548,-.4498;-2.9695,.2755,1.1559;-3.4669,-1.6424,-1.1726;-2.9283,-2.1163,.4267;-5.055,-1.1913,1.4184;-5.5967,-.7255,-.1897;-5.3935,-2.4248,.2125; 0.000000 2.253889 0.000000 4.214154 4.913462 0.000000 2.208154 2.282371 2.922746 0.000000 4.373238 3.788395 2.509693 2.482029 0.000000 4.897061 4.937308 1.455092 3.117498 1.524943 0.000000 3.572675 2.850601 3.067622 1.441514 1.526339 2.560115 0.000000 4.029948 4.885181 1.447309 3.383052 3.061087 2.412265 3.771223 0.000000 5.308724 6.257445 1.445920 4.138304 3.768382 2.392883 4.289389 2.381929 0.000000 1.420842 2.671854 5.533139 3.525344 5.562919 6.205894 4.785277 5.130942 6.628521 0.000000 2.376417 4.153893 6.042869 4.569450 6.607575 6.981621 5.941748 5.504636 6.917864 1.515256 0.000000 1.345052 1.207469 3.964929 1.351569 3.402282 4.248345 2.445608 4.005048 5.231668 2.355486 3.632640 0.000000 3.735435 5.097432 7.505565 5.939799 7.924014 8.400820 7.256027 6.862348 8.402500 2.506587 1.522283 4.852335 0.000000 4.163934 3.513618 2.845301 2.728812 1.092921 2.179163 2.154132 2.846161 4.217693 5.183479 6.229883 3.262420 7.449001 0.000000 5.351415 4.435507 3.409915 3.396099 1.093727 2.121333 2.140804 4.008028 4.502363 6.486717 7.613074 4.263177 8.886785 1.742339 0.000000 5.762742 5.739637 2.119697 4.118860 2.157610 1.104266 3.497496 2.660227 2.744665 7.000957 7.736079 5.137999 9.112968 2.512803 2.411826 0.000000 5.467089 5.477259 2.065964 3.498389 2.132841 1.094538 2.784867 3.330618 2.504345 6.839078 7.622982 4.775709 9.081760 3.058001 2.417003 1.756709 0.000000 3.844607 2.445019 4.096796 2.058726 2.156807 3.485846 1.088576 4.632050 5.362396 4.836724 6.164879 2.533166 7.340493 2.507449 2.417472 4.293373 3.721850 0.000000 4.250345 3.696438 3.330292 2.073666 2.152852 2.759295 1.094627 4.355561 4.274721 5.522819 6.608352 3.229895 7.967447 3.055815 2.499073 3.748410 2.536305 1.752110 0.000000 2.336346 3.149932 2.239027 1.010451 2.742512 2.851235 2.084145 2.792109 3.308302 3.754218 4.497082 2.038699 5.968775 3.042817 3.757576 3.865630 3.221632 2.947180 2.470637 0.000000 3.917127 5.239631 2.086412 3.777874 4.022921 3.353627 4.479798 1.090396 2.600819 4.920735 4.996932 4.247871 6.347759 3.813650 5.023739 3.669180 4.139770 5.350476 5.018364 3.029495 0.000000 3.418172 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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:1.5429,-.1091,-.4209;1.1172,-2.1977,.3754;-2.3943,1.1002,-.1076;-.4715,-.999,-.7756;-2.4763,-1.3007,.6835;-3.2437,-.0289,.3025;-1.5993,-1.8607,-.4453;-1.6134,1.6398,1.0046;-3.1884,2.1482,-.7423;2.8941,-.2139,.0707;3.5958,1.0979,-.2344;.7508,-1.1999,-.2151;5.0488,1.0875,.2498;-1.8584,-1.1398,1.572;-3.2168,-2.0597,.9601;-3.9042,.2668,1.1399;-3.8977,-.2646,-.5441;-1.1946,-2.8326,-.1623;-2.2029,-2.0009,-1.3487;-.7157,-.0453,-1.0179;-.9953,2.4667,.6486;-.9434,.8788,1.4058;-2.2532,2.0104,1.8257;-3.9436,2.5811,-.0609;-3.7073,1.745,-1.6152;-2.5333,2.9548,-1.0796;3.3901,-1.0583,-.4173;2.8732,-.4194,1.145;3.5566,1.2776,-1.3134;3.0431,1.9138,.2426;5.1066,.9296,1.3312;5.6227,.2906,-.2331;5.5433,2.0356,.0255; 1.1776985 0.3648409 0.3004469 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= 418 418 418 418 418 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= 2.17D-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= 418 418 418 418 418 MxSgAt= 33 MxSgA2= 33. 1 -7.62469774e-01 1.07337284e+00 -5.13548493e-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 0.000427040 -0.012156024 -0.004295009 -0.005753519 0.012952283 0.007423798 -0.002767695 0.000253723 -0.002793678 0.002284398 -0.002962231 -0.004444832 0.001210034 0.002359535 0.003888933 0.005006160 0.005248961 -0.000181029 0.003964196 0.007007207 -0.001179565 -0.006424825 -0.002996061 0.005690501 0.002710713 -0.005119777 -0.006550646 -0.010665574 -0.000497322 0.003289612 0.000626075 -0.002158716 -0.000914617 0.006511090 -0.000149550 -0.002656759 -0.003464214 -0.000762604 0.000904727 -0.000947419 -0.000915817 0.000501061 0.000906653 0.001484011 0.000204984 0.001052037 -0.001261433 0.001695630 0.000228871 0.000108301 -0.000981602 -0.001884269 0.000488364 0.000681028 0.000812242 -0.000285763 -0.001541974 -0.000797413 -0.002382614 0.000218109 -0.000747087 -0.001190709 -0.000764832 -0.000691384 0.001232703 0.000015033 0.002657312 -0.000426208 0.001440152 0.001867208 -0.000237696 0.002613213 0.000554026 0.000919473 -0.001277679 -0.001091588 -0.001243023 -0.000263624 0.001461782 0.001338384 -0.000879800 0.002161881 0.001003226 0.000354710 0.000958937 0.000497719 -0.001505772 0.001720097 -0.000214191 0.000722154 0.000077057 0.000586870 0.002238854 -0.001136620 0.001627777 -0.001242963 -0.000826200 -0.002148800 -0.000408114 0.012952283 0.003263463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.185954306201 -615.185957000391 -0.000002694190 -615.185957009190 -0.000000008799 -615.185957030284 -0.000000021094 -615.185957030999 -0.000000000715 -615.185957031328 -0.000000000329 -615.185957031360 -0.000000000032 -615.185957031 7 6.125115331250e+02 -3.161143144882e+03 1.069837833108e+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) PT18398.800S 2024-09-11T08:53:35.000 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 -0.135230 -0.360030 -0.058404 -0.282641 -0.210219 -0.336573 -0.298534 -0.395998 -0.301116 -0.157584 -0.118026 0.172495 -0.536895 0.151982 0.148145 0.134179 0.138537 0.188445 0.140373 0.314603 0.141018 0.143285 0.128763 0.120688 0.136258 0.135876 0.152434 0.153631 0.140514 0.137740 0.134039 0.136197 0.142047 -0.00000 -19.15186 -19.08536 -14.32261 -14.32093 -10.30612 -10.21957 -10.20396 -10.20300 -10.19679 -10.19437 -10.17599 -10.17136 -10.16510 -1.09741 -1.00601 -0.93811 -0.91935 -0.79680 -0.78006 -0.71734 -0.71445 -0.68449 -0.63805 -0.59983 -0.58346 -0.57429 -0.54799 -0.50012 -0.49308 -0.48638 -0.47428 -0.46432 -0.45097 -0.44330 -0.43616 -0.42785 -0.41351 -0.40385 -0.39399 -0.38909 -0.37952 -0.37472 -0.37400 -0.36906 -0.35278 -0.34559 -0.34177 -0.34100 -0.29508 -0.27596 -0.25536 -0.23253 -0.00436 0.00706 0.01198 0.01669 0.02196 0.03092 0.03519 0.04087 0.04341 0.04487 0.04635 0.05070 0.05845 0.06366 0.06862 0.07368 0.07653 0.08023 0.08338 0.08523 0.08950 0.09262 0.10564 0.10686 0.11099 0.11891 0.12230 0.12803 0.13192 0.13475 0.13786 0.14126 0.15148 0.16080 0.16374 0.16867 0.17233 0.17629 0.18013 0.18390 0.19327 0.19646 0.19702 0.20128 0.20556 0.21204 0.21414 0.21927 0.22283 0.22453 0.22519 0.23328 0.23447 0.23752 0.24625 0.24818 0.25159 0.25575 0.25835 0.25994 0.26703 0.27616 0.27818 0.27844 0.28387 0.29390 0.30078 0.30361 0.30697 0.30866 0.31426 0.32344 0.33070 0.33706 0.34514 0.35223 0.36364 0.36832 0.37914 0.38693 0.39395 0.40376 0.41013 0.41954 0.42693 0.44166 0.45264 0.46248 0.46992 0.47673 0.49859 0.50279 0.51001 0.51822 0.52526 0.53393 0.55433 0.56015 0.56452 0.57018 0.57302 0.58245 0.59049 0.61056 0.62028 0.62405 0.63013 0.64136 0.65045 0.65185 0.65542 0.66207 0.67357 0.68019 0.68453 0.68933 0.69487 0.70627 0.71368 0.71486 0.72434 0.72881 0.73275 0.73764 0.74295 0.75098 0.75351 0.76254 0.76368 0.78567 0.79648 0.81502 0.83344 0.86456 0.87515 0.89040 0.91357 0.94252 0.94888 0.95087 0.97460 0.98617 0.99656 1.01118 1.02897 1.04300 1.05818 1.08271 1.09405 1.10346 1.13091 1.14610 1.16823 1.19086 1.19941 1.20811 1.20872 1.23161 1.24819 1.25838 1.27248 1.29525 1.30751 1.34420 1.35524 1.37612 1.38963 1.40261 1.42882 1.44669 1.45773 1.45895 1.47196 1.48404 1.50669 1.51368 1.52887 1.53229 1.53567 1.54594 1.55362 1.55903 1.57424 1.58643 1.59262 1.60157 1.60626 1.60868 1.61411 1.62155 1.62724 1.64183 1.65408 1.66293 1.67123 1.67782 1.68862 1.69380 1.69714 1.71081 1.71320 1.72592 1.74299 1.75084 1.76500 1.77361 1.79720 1.80132 1.80983 1.81269 1.82525 1.84316 1.85010 1.87136 1.88669 1.89337 1.91447 1.94450 1.94958 1.98822 1.99851 2.01812 2.03325 2.06340 2.06890 2.08756 2.10093 2.11318 2.12514 2.14232 2.14582 2.15195 2.16492 2.17638 2.19788 2.20581 2.26791 2.28405 2.30072 2.30509 2.31184 2.34009 2.35099 2.39390 2.42027 2.43850 2.44676 2.45038 2.45821 2.47450 2.48066 2.49690 2.50349 2.51001 2.52299 2.52651 2.53156 2.53904 2.56719 2.57546 2.58245 2.59311 2.59994 2.61425 2.62666 2.63609 2.64080 2.64797 2.65895 2.66529 2.68155 2.69085 2.70504 2.71271 2.73378 2.73677 2.75496 2.76258 2.77853 2.79175 2.81060 2.81871 2.84533 2.84801 2.86210 2.88714 2.90538 2.90961 2.93554 2.95158 2.96952 3.00326 3.03083 3.05935 3.07465 3.08752 3.10494 3.11147 3.13399 3.19241 3.23618 3.33209 3.35772 3.37910 3.39159 3.43612 3.52533 3.60028 3.63171 3.67494 3.71144 3.75655 3.77079 3.77515 3.78856 3.80581 3.80841 3.81861 3.82917 3.83290 3.83930 3.87043 3.87383 4.03661 4.07747 4.11141 4.11428 4.18002 4.22724 4.31571 4.34486 4.84371 4.85791 4.86279 4.94164 5.02562 5.10417 5.25262 5.43101 5.71708 5.88493 23.84209 23.85929 23.86672 23.89399 23.90623 23.92723 23.93662 23.96180 23.96906 35.51650 35.61745 49.93161 50.04528 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 -0.146836 -0.349996 -0.076165 -0.246648 -0.189542 -0.349630 -0.299618 -0.392257 -0.301432 -0.170039 -0.112031 0.140851 -0.542786 0.152475 0.148523 0.135636 0.139262 0.187330 0.141704 0.309237 0.142922 0.145491 0.129421 0.121599 0.137395 0.137192 0.156615 0.155807 0.141923 0.138193 0.135164 0.137285 0.142954 -0.00000 -7.46236992e-01 1.06416560e+00 -2.54902525e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8967 2.7048 -0.0648 3.3042 -72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509 8.5880 -6.3621 -2.2259 4.9973 0.2670 1.7509 12.4581 15.0623 -1.6542 -14.7780 -0.9157 -8.2250 0.4742 -0.3204 -8.0478 4.5772 -3812.9638 -1133.8860 -305.1964 7.8158 5.5382 32.8388 3.1486 10.0054 -5.2930 -824.5045 -689.3618 -238.9457 -1.2178 -5.1869 -3.4751 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.185957 4.892E-9 3.93E-6 5.8414626,-4.2184756,-1.6229871,4.3782665,-0.3175058,-1.3898617 C01 [X(C9H20N2O2)] 0.813701 -1.0132118 -0.0355009 -0.000007301 0.000002762 0.000003550 -0.000004823 0.000007026 0.000006549 0.000002002 -0.000000245 0.000003917 0.000010338 -0.000007690 -0.000010150 -0.000001206 0.000005212 0.000006950 -0.000001756 -0.000007327 -0.000007743 0.000006056 0.000011638 -0.000000830 -0.000001805 0.000002256 -0.000005433 -0.000003301 0.000002065 -0.000002086 0.000015941 0.000002675 -0.000004373 -0.000005701 -0.000005220 0.000000413 -0.000003361 -0.000009657 -0.000004103 -0.000001747 -0.000000055 0.000000553 0.000000054 -0.000001644 -0.000003116 0.000000435 -0.000000925 -0.000001784 0.000000061 0.000001692 0.000002663 -0.000000957 -0.000000168 0.000001573 -0.000001862 -0.000002917 0.000002231 -0.000001246 -0.000003243 0.000001465 -0.000005071 0.000000333 0.000004061 0.000000462 -0.000000342 -0.000000557 0.000001933 0.000000188 0.000000878 0.000001504 -0.000001633 0.000001626 0.000001470 -0.000002105 0.000001563 0.000000443 0.000000577 0.000002147 -0.000000695 -0.000000054 0.000000728 -0.000002116 0.000001346 0.000000481 -0.000002540 0.000001167 0.000001718 0.000000081 0.000001669 -0.000000432 0.000000740 0.000001427 -0.000000007 0.000001617 0.000000573 -0.000000757 0.000001704 0.000000595 -0.000000945 0.000000649 0.000000027 -0.000000750 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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; Gaussian 16 GINC-CIBELES23 ALCAMI Optimization propamocarb CONF24 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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; Optimization propamocarb CONF24 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 1.4417 1.3636 1.216 1.4712 1.4622 1.46 1.4573 1.3597 1.0138 1.5335 1.5352 1.0941 1.0959 1.1067 1.0954 1.0902 1.0955 1.0921 1.0904 1.1049 1.1054 1.0926 1.0925 1.5186 1.0941 1.094 1.5316 1.0946 1.0949 1.0944 1.0943 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 115.7754 112.3061 110.9785 110.8726 120.9925 115.0906 117.0027 113.9339 111.2524 107.3943 109.1577 108.5962 106.1696 114.6314 110.5124 107.1207 109.4019 108.203 106.6187 113.1424 107.3819 108.3718 110.2675 109.7729 107.7282 109.4974 110.5198 112.3166 107.4996 108.4191 108.4469 112.6227 109.9241 109.7582 108.2128 108.11 108.0885 107.5646 109.1986 109.3037 111.5707 111.6138 107.5582 111.6487 108.8633 108.8436 110.2886 110.2551 106.8033 123.6871 109.9862 126.3225 111.3136 111.2823 111.0089 107.656 107.7084 107.696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -179.1158 59.6485 -57.7668 2.068 -177.226 -68.4813 55.6937 171.4642 166.7857 -69.0393 46.7312 179.5086 61.2716 -59.9834 -55.7 -173.937 64.808 62.092 -58.6523 -177.4103 -63.4471 175.8086 57.0506 94.5057 -27.401 -143.5157 -55.5021 -177.4087 66.4766 -165.7318 14.9974 -16.2694 164.4598 -59.327 175.9105 60.1245 64.5812 -60.1812 -175.9672 -179.6359 55.6016 -60.1843 67.7044 -172.0205 -53.4863 -57.3269 62.9482 -178.5176 -172.6638 -52.3887 66.1455 -179.912 -57.9169 58.1484 -60.1735 61.8216 177.8869 60.1951 -177.8098 -61.7445 -60.0094 60.0815 -179.9822 178.82 -61.0892 58.8471 61.1133 -178.7958 -58.8596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00202 0.00222 0.00309 0.00359 0.00404 0.00507 0.00541 0.00631 0.00955 0.01671 0.01783 0.02590 0.03599 0.03854 0.03913 0.03931 0.04409 0.04566 0.04573 0.04581 0.04730 0.04774 0.05516 0.06161 0.06171 0.06189 0.06222 0.06276 0.06846 0.07212 0.07927 0.08380 0.08864 0.09694 0.10416 0.10630 0.11847 0.12157 0.12471 0.12769 0.13263 0.13758 0.13949 0.14372 0.16073 0.16151 0.16300 0.16677 0.17057 0.18146 0.19389 0.20221 0.20665 0.21896 0.22539 0.23289 0.23546 0.24384 0.26072 0.27253 0.28807 0.29533 0.29680 0.30024 0.30253 0.30955 0.32137 0.32321 0.32490 0.32641 0.32683 0.32932 0.33010 0.33247 0.33253 0.33385 0.33441 0.33586 0.33636 0.33656 0.34071 0.34155 0.34734 0.35467 0.35903 0.36245 0.36329 0.44358 0.45221 0.47823 0.50924 0.81976 Angle between quadratic step and forces= 71.90 degrees. 1 2 0.00014860 0.00000001 0.00000001 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 2.72439 2.57683 2.29793 2.78017 2.76310 2.75904 2.75382 2.56940 1.91579 2.89791 2.90119 2.06760 2.07095 2.09143 2.06996 2.06020 2.07022 2.06373 2.06058 2.08800 2.08897 2.06470 2.06457 2.86981 2.06763 2.06742 2.89435 2.06844 2.06897 2.06814 2.06798 2.06474 2.02066 1.96011 1.93694 1.93509 2.11172 2.00871 2.04208 1.98852 1.94172 1.87438 1.90516 1.89536 1.85301 2.00070 1.92881 1.86961 1.90942 1.88850 1.86085 1.97471 1.87417 1.89144 1.92453 1.91590 1.88021 1.91109 1.92893 1.96029 1.87622 1.89227 1.89276 1.96564 1.91854 1.91564 1.88867 1.88687 1.88650 1.87736 1.90588 1.90771 1.94728 1.94803 1.87724 1.94864 1.90002 1.89968 1.92490 1.92432 1.86407 2.15875 1.91962 2.20474 1.94279 1.94224 1.93747 1.87895 1.87987 1.87965 -3.12616 1.04106 -1.00822 0.03609 -3.09318 -1.19522 0.97204 2.99262 2.91096 -1.20496 0.81561 3.13302 1.06939 -1.04691 -0.97215 -3.03577 1.13111 1.08371 -1.02368 -3.09639 -1.10736 3.06844 0.99572 1.64943 -0.47824 -2.50482 -0.96869 -3.09637 1.16023 -2.89256 0.26175 -0.28395 2.87036 -1.03545 3.07022 1.04937 1.12716 -1.05036 -3.07121 -3.13524 0.97043 -1.05041 1.18166 -3.00232 -0.93351 -1.00054 1.09865 -3.11572 -3.01355 -0.91436 1.15446 -3.14006 -1.01084 1.01488 -1.05023 1.07899 3.10471 1.05060 -3.10337 -1.07764 -1.04736 1.04862 -3.14128 3.12100 -1.06621 1.02708 1.06663 -3.12058 -1.02729 -0.00001 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00001 -0.00007 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00008 -0.00010 -0.00008 -0.00010 -0.00012 -0.00010 -0.00020 -0.00023 -0.00021 -0.00016 -0.00018 -0.00017 0.00015 0.00015 0.00014 0.00011 0.00011 0.00010 -0.00010 -0.00008 -0.00011 0.00015 0.00017 0.00014 0.00005 0.00005 -0.00018 -0.00018 -0.00001 -0.00002 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 -0.00003 -0.00007 -0.00000 -0.00000 -0.00004 0.00002 -0.00003 -0.00007 -0.00001 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00008 -0.00008 -0.00009 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00001 -0.00007 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00008 -0.00010 -0.00008 -0.00010 -0.00012 -0.00010 -0.00020 -0.00023 -0.00021 -0.00016 -0.00018 -0.00017 0.00015 0.00015 0.00014 0.00011 0.00011 0.00010 -0.00010 -0.00008 -0.00011 0.00015 0.00017 0.00014 0.00005 0.00005 -0.00018 -0.00018 -0.00001 -0.00002 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00000 -0.00003 -0.00007 -0.00000 -0.00000 -0.00004 0.00002 -0.00003 -0.00007 -0.00001 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00008 -0.00008 -0.00009 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 2.72434 2.57681 2.29794 2.78015 2.76308 2.75903 2.75385 2.56943 1.91578 2.89794 2.90119 2.06759 2.07094 2.09143 2.06996 2.06020 2.07021 2.06373 2.06057 2.08801 2.08898 2.06470 2.06457 2.86983 2.06763 2.06743 2.89434 2.06844 2.06897 2.06813 2.06798 2.06474 2.02067 1.96013 1.93697 1.93508 2.11166 2.00872 2.04201 1.98852 1.94171 1.87438 1.90515 1.89537 1.85304 2.00070 1.92883 1.86962 1.90939 1.88849 1.86085 1.97469 1.87414 1.89143 1.92453 1.91591 1.88026 1.91109 1.92894 1.96029 1.87624 1.89226 1.89275 1.96564 1.91854 1.91564 1.88867 1.88687 1.88652 1.87735 1.90590 1.90773 1.94727 1.94802 1.87722 1.94864 1.90001 1.89966 1.92491 1.92433 1.86408 2.15873 1.91962 2.20475 1.94277 1.94223 1.93747 1.87896 1.87988 1.87966 -3.12622 1.04100 -1.00828 0.03604 -3.09323 -1.19530 0.97194 2.99254 2.91086 -1.20508 0.81551 3.13281 1.06916 -1.04712 -0.97230 -3.03595 1.13095 1.08386 -1.02352 -3.09626 -1.10725 3.06855 0.99582 1.64933 -0.47831 -2.50493 -0.96855 -3.09619 1.16038 -2.89251 0.26180 -0.28413 2.87018 -1.03546 3.07020 1.04937 1.12712 -1.05040 -3.07123 -3.13525 0.97042 -1.05042 1.18164 -3.00239 -0.93352 -1.00054 1.09861 -3.11570 -3.01358 -0.91443 1.15445 -3.14012 -1.01090 1.01481 -1.05027 1.07895 3.10466 1.05052 -3.10345 -1.07774 -1.04736 1.04861 -3.14129 3.12101 -1.06620 1.02708 1.06662 -3.12059 -1.02731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000536 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.130990e-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 1.4417 1.3636 1.216 1.4712 1.4622 1.46 1.4573 1.3597 1.0138 1.5335 1.5352 1.0941 1.0959 1.1067 1.0954 1.0902 1.0955 1.0921 1.0904 1.1049 1.1054 1.0926 1.0925 1.5186 1.0941 1.094 1.5316 1.0946 1.0949 1.0944 1.0943 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 115.7754 112.3061 110.9785 110.8726 120.9925 115.0906 117.0027 113.9339 111.2524 107.3943 109.1577 108.5962 106.1696 114.6314 110.5124 107.1207 109.4019 108.203 106.6187 113.1424 107.3819 108.3718 110.2675 109.7729 107.7282 109.4974 110.5198 112.3166 107.4996 108.4191 108.4469 112.6227 109.9241 109.7582 108.2128 108.11 108.0885 107.5646 109.1986 109.3037 111.5707 111.6138 107.5582 111.6487 108.8633 108.8436 110.2886 110.2551 106.8033 123.6871 109.9862 126.3225 111.3136 111.2823 111.0089 107.656 107.7084 107.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.1158 59.6485 -57.7668 2.068 -177.226 -68.4813 55.6937 171.4642 166.7857 -69.0393 46.7312 179.5086 61.2716 -59.9834 -55.7 -173.937 64.808 62.092 -58.6523 -177.4103 -63.4471 175.8086 57.0506 94.5057 -27.401 -143.5157 -55.5021 -177.4087 66.4766 -165.7318 14.9974 -16.2694 164.4598 -59.327 175.9105 60.1245 64.5812 -60.1812 -175.9672 -179.6359 55.6016 -60.1843 67.7044 -172.0205 -53.4863 -57.3269 62.9482 -178.5176 -172.6638 -52.3887 66.1455 -179.912 -57.9169 58.1484 -60.1735 61.8216 177.8869 60.1951 -177.8098 -61.7445 -60.0094 60.0815 -179.9822 178.82 -61.0892 58.8471 61.1133 -178.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 863.6374828103 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 -0.0296611929 0.000000 2.275411 0.000000 4.130678 4.841574 0.000000 2.230583 2.299147 2.924024 0.000000 4.335100 3.716575 2.529167 2.497823 0.000000 4.841650 4.871075 1.471203 3.128651 1.533510 0.000000 3.597500 2.857757 3.084315 1.457259 1.535241 2.572707 0.000000 3.879816 4.751710 1.462170 3.381699 3.081171 2.436254 3.788876 0.000000 5.252051 6.218903 1.460020 4.157755 3.799284 2.415395 4.322543 2.406412 0.000000 1.441683 2.680642 5.452202 3.558117 5.513410 6.145027 4.813441 4.962470 6.575529 0.000000 2.388753 4.168505 5.991468 4.607912 6.592836 6.952481 5.982218 5.381859 6.883774 1.518636 0.000000 1.363597 1.216013 3.897934 1.359670 3.351383 4.194710 2.452111 3.891105 5.196617 2.376457 3.657045 0.000000 3.764730 5.125004 7.451737 5.989896 7.906826 8.367518 7.305644 6.727544 8.364285 2.523548 1.531622 4.890881 0.000000 4.074633 3.377215 2.850585 2.730331 1.094125 2.182918 2.157906 2.847405 4.235054 5.069278 6.165898 3.163131 7.376854 0.000000 5.326002 4.375452 3.435304 3.416777 1.095899 2.134818 2.151983 4.032201 4.539291 6.445241 7.603176 4.226377 8.872931 1.750980 0.000000 5.678750 5.645632 2.128474 4.129699 2.168894 1.106735 3.514455 2.674158 2.755816 6.898660 7.670022 5.065198 9.034498 2.520032 2.432554 0.000000 5.444164 5.452682 2.076802 3.511587 2.144989 1.095377 2.799952 3.353025 2.522616 6.819738 7.622593 4.753038 9.082817 3.066393 2.439026 1.765828 0.000000 3.870168 2.456991 4.112128 2.064313 2.169125 3.503720 1.090211 4.641062 5.396305 4.861053 6.196960 2.540362 7.383585 2.512857 2.438548 4.317871 3.747966 0.000000 4.297771 3.746304 3.345711 2.080888 2.166807 2.774606 1.095513 4.374922 4.307384 5.584634 6.668550 3.263656 8.042462 3.064482 2.522312 3.772211 2.556213 1.765239 0.000000 2.337024 3.151802 2.226816 1.013790 2.751442 2.852135 2.098647 2.781336 3.316867 3.774148 4.528754 2.031789 6.009968 3.035028 3.771712 3.862637 3.224509 2.954770 2.479055 0.000000 3.771161 5.127864 2.096780 3.783365 4.048159 3.376870 4.504232 1.092078 2.616440 4.758962 4.871526 4.151990 6.212334 3.821567 5.051766 3.680036 4.160061 5.364768 5.040569 3.027508 0.000000 3.239570 3.843578 2.108242 2.916737 2.760643 2.707898 3.370695 1.090410 3.356480 4.207545 4.831454 3.133472 6.106300 2.222422 3.741818 3.035040 3.719817 4.036923 4.179280 2.603910 1.760051 0.000000 4.893861 5.583138 2.141435 4.358564 3.509554 2.731252 4.535406 1.104921 2.736428 5.875586 6.267962 4.847114 7.526933 3.184879 4.271159 2.497222 3.673592 5.341102 5.115589 3.830873 1.782136 1.781100 0.000000 6.121138 6.974183 2.143663 5.038103 4.216031 2.726460 5.037110 2.729677 1.105433 7.388064 7.685834 6.029647 9.120894 4.567181 4.807004 2.607540 2.886719 6.072504 5.067788 4.270002 3.034592 3.748361 2.596578 0.000000 5.694620 6.540940 2.100627 4.324861 4.009484 2.653149 4.337445 3.355438 1.092593 7.089303 7.460575 5.523351 8.976631 4.679661 4.620501 3.132823 2.285174 5.420289 4.045485 3.537184 3.605630 4.185249 3.744930 1.780653 0.000000 5.141699 6.480136 2.098505 4.469391 4.606614 3.364110 4.946070 2.630516 1.092524 6.389121 6.459735 5.366013 7.921040 4.924667 5.456450 3.745794 3.537304 6.010657 4.973967 3.508289 2.364413 3.607678 3.067770 1.779440 1.768788 0.000000 2.076785 2.663153 6.181797 3.878650 5.973643 6.751688 5.053572 5.859717 7.325556 1.094141 2.173747 2.650766 2.793007 5.613402 6.822785 7.575430 7.331926 4.922648 5.747853 4.271330 5.726611 5.084824 6.804007 8.194804 7.724395 7.185424 0.000000 2.078017 2.615042 5.623636 3.900278 5.441185 6.187045 4.960859 4.938573 6.848186 1.094031 2.174197 2.638877 2.793777 4.805123 6.309730 6.812065 6.980104 4.907156 5.872591 4.206952 4.851981 4.039794 5.713774 7.544915 7.456984 6.750160 1.765297 0.000000 2.602820 4.569537 6.074460 4.658089 6.857887 7.110730 6.098035 5.677429 6.824887 2.139907 1.094573 3.900843 2.169466 6.594804 7.885752 7.918574 7.650879 6.386953 6.627381 4.482167 5.097407 5.272920 6.644143 7.714949 7.285144 6.320947 2.507481 3.064437 0.000000 2.604504 4.542221 5.509157 4.676971 6.402425 6.580465 6.022679 4.726427 6.313260 2.139859 1.094851 3.893496 2.169252 5.925922 7.449167 7.196065 7.317034 6.375848 6.736378 4.422206 4.096313 4.279856 5.528721 7.025081 7.003448 5.824839 3.064247 2.507398 1.757745 0.000000 4.104740 5.158371 7.639588 6.266862 7.930515 8.467883 7.477361 6.765310 8.636647 2.791336 2.182228 5.089047 1.094410 7.269861 8.851651 9.037166 9.274664 7.489331 8.318598 6.353565 6.329481 6.050694 7.455162 9.304372 9.329040 8.263287 3.155245 2.615782 3.085099 2.532126 0.000000 4.103637 5.182781 8.058789 6.252749 8.304537 8.888337 7.538602 7.464135 9.019177 2.791392 2.181776 5.094793 1.094330 7.827566 9.224083 9.625351 9.541594 7.499011 8.230197 6.395613 7.022203 6.793090 8.320227 9.838180 9.543276 8.621776 2.614980 3.156409 2.531826 3.084695 1.766859 0.000000 4.560966 6.134629 7.993666 6.784427 8.710733 9.030544 8.149826 7.234202 8.766122 3.475685 2.177061 5.787392 1.092614 8.201184 9.715125 9.676040 9.733794 8.314708 8.842282 6.677850 6.582384 6.732105 8.001683 9.502947 9.399441 8.203517 3.795374 3.796000 2.512806 2.512519 1.766063 1.765859 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:1.5429,-.1091,-.4209;1.1172,-2.1977,.3754;-2.3943,1.1002,-.1076;-.4715,-.999,-.7756;-2.4763,-1.3007,.6835;-3.2437,-.0289,.3025;-1.5993,-1.8607,-.4453;-1.6134,1.6398,1.0046;-3.1884,2.1482,-.7423;2.8941,-.2139,.0707;3.5958,1.0979,-.2344;.7508,-1.1999,-.2151;5.0488,1.0875,.2498;-1.8584,-1.1398,1.572;-3.2168,-2.0597,.9601;-3.9042,.2668,1.1399;-3.8977,-.2646,-.5441;-1.1946,-2.8326,-.1623;-2.2029,-2.0009,-1.3487;-.7157,-.0453,-1.0179;-.9953,2.4667,.6486;-.9434,.8788,1.4058;-2.2532,2.0104,1.8257;-3.9436,2.5811,-.0609;-3.7073,1.745,-1.6152;-2.5333,2.9548,-1.0796;3.3901,-1.0583,-.4173;2.8732,-.4194,1.145;3.5566,1.2776,-1.3134;3.0431,1.9138,.2426;5.1066,.9296,1.3312;5.6227,.2906,-.2331;5.5433,2.0356,.0255; 1.1776985 0.3648409 0.3004469 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= 2.17D-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= 418 418 418 418 418 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.185957031365 -615.185957031 1 6.125115328101e+02 -3.161143135845e+03 1.069837824386e+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= 830000000 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 80.50% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 9.41D+01 1.94D+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= 1.30D+01 6.56D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.05D-01 3.90D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.89D-04 1.93D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.97D-07 7.04D-05. 70 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.09D-10 2.02D-06. 12 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.95D-13 8.04D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 5.50D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 580 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.843 2.313 133.404 3.710 -2.512 112.806 187.801 -1.235 181.499 6.584 -7.589 170.749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13354.200S 2024-09-11T09:21:36.000 -19.15186 -19.08536 -14.32261 -14.32093 -10.30612 -10.21957 -10.20396 -10.20300 -10.19679 -10.19437 -10.17599 -10.17136 -10.16510 -1.09741 -1.00601 -0.93811 -0.91935 -0.79680 -0.78006 -0.71734 -0.71445 -0.68449 -0.63805 -0.59983 -0.58346 -0.57429 -0.54799 -0.50012 -0.49308 -0.48638 -0.47428 -0.46432 -0.45097 -0.44330 -0.43616 -0.42785 -0.41351 -0.40385 -0.39399 -0.38909 -0.37952 -0.37472 -0.37400 -0.36906 -0.35278 -0.34559 -0.34177 -0.34100 -0.29508 -0.27596 -0.25536 -0.23253 -0.00436 0.00706 0.01198 0.01669 0.02196 0.03092 0.03519 0.04087 0.04341 0.04487 0.04635 0.05070 0.05845 0.06366 0.06862 0.07368 0.07653 0.08023 0.08338 0.08523 0.08950 0.09262 0.10564 0.10686 0.11099 0.11891 0.12230 0.12803 0.13192 0.13475 0.13786 0.14126 0.15148 0.16080 0.16374 0.16867 0.17233 0.17629 0.18013 0.18390 0.19327 0.19646 0.19702 0.20128 0.20556 0.21204 0.21414 0.21927 0.22283 0.22453 0.22519 0.23328 0.23447 0.23752 0.24625 0.24818 0.25159 0.25575 0.25835 0.25994 0.26703 0.27616 0.27818 0.27844 0.28387 0.29390 0.30078 0.30361 0.30697 0.30866 0.31426 0.32344 0.33070 0.33706 0.34514 0.35223 0.36364 0.36832 0.37914 0.38693 0.39395 0.40376 0.41013 0.41954 0.42693 0.44166 0.45264 0.46248 0.46992 0.47673 0.49859 0.50279 0.51001 0.51822 0.52526 0.53393 0.55433 0.56015 0.56452 0.57018 0.57302 0.58245 0.59049 0.61056 0.62028 0.62405 0.63013 0.64136 0.65045 0.65185 0.65542 0.66207 0.67357 0.68019 0.68453 0.68933 0.69487 0.70627 0.71368 0.71486 0.72434 0.72881 0.73275 0.73764 0.74295 0.75098 0.75351 0.76254 0.76368 0.78567 0.79648 0.81502 0.83344 0.86456 0.87515 0.89040 0.91357 0.94252 0.94888 0.95087 0.97460 0.98617 0.99656 1.01118 1.02897 1.04300 1.05818 1.08271 1.09405 1.10346 1.13091 1.14610 1.16823 1.19086 1.19941 1.20811 1.20872 1.23161 1.24819 1.25838 1.27248 1.29525 1.30751 1.34420 1.35524 1.37612 1.38963 1.40261 1.42882 1.44669 1.45773 1.45895 1.47196 1.48404 1.50669 1.51368 1.52887 1.53229 1.53567 1.54594 1.55362 1.55903 1.57424 1.58643 1.59262 1.60157 1.60626 1.60868 1.61411 1.62155 1.62724 1.64183 1.65408 1.66293 1.67123 1.67782 1.68862 1.69380 1.69714 1.71081 1.71320 1.72592 1.74299 1.75084 1.76500 1.77361 1.79720 1.80132 1.80983 1.81269 1.82525 1.84316 1.85010 1.87136 1.88669 1.89337 1.91447 1.94450 1.94958 1.98822 1.99851 2.01812 2.03325 2.06340 2.06890 2.08756 2.10093 2.11318 2.12514 2.14232 2.14582 2.15195 2.16492 2.17638 2.19788 2.20581 2.26791 2.28405 2.30072 2.30509 2.31184 2.34009 2.35099 2.39390 2.42027 2.43850 2.44676 2.45038 2.45821 2.47450 2.48066 2.49690 2.50349 2.51001 2.52299 2.52651 2.53156 2.53904 2.56719 2.57546 2.58245 2.59311 2.59994 2.61425 2.62666 2.63609 2.64080 2.64797 2.65895 2.66529 2.68155 2.69085 2.70504 2.71271 2.73378 2.73677 2.75496 2.76258 2.77853 2.79175 2.81060 2.81871 2.84533 2.84801 2.86210 2.88714 2.90538 2.90961 2.93554 2.95158 2.96952 3.00326 3.03083 3.05935 3.07465 3.08752 3.10494 3.11147 3.13399 3.19241 3.23618 3.33209 3.35772 3.37910 3.39159 3.43612 3.52533 3.60028 3.63171 3.67494 3.71144 3.75655 3.77079 3.77515 3.78856 3.80581 3.80841 3.81861 3.82917 3.83290 3.83930 3.87043 3.87383 4.03661 4.07747 4.11141 4.11428 4.18002 4.22724 4.31571 4.34486 4.84371 4.85791 4.86279 4.94164 5.02562 5.10417 5.25262 5.43101 5.71708 5.88493 23.84209 23.85929 23.86672 23.89399 23.90623 23.92723 23.93662 23.96180 23.96906 35.51650 35.61745 49.93161 50.04528 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 -0.146837 -0.349996 -0.076164 -0.246648 -0.189541 -0.349630 -0.299618 -0.392257 -0.301432 -0.170039 -0.112031 0.140852 -0.542786 0.152475 0.148523 0.135636 0.139262 0.187330 0.141704 0.309237 0.142922 0.145491 0.129421 0.121599 0.137395 0.137192 0.156615 0.155807 0.141923 0.138193 0.135164 0.137285 0.142954 -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 -0.146837 -0.349996 -0.076164 0.062589 0.111457 -0.074732 0.029416 0.025577 0.094754 0.142384 0.168085 0.140852 -0.127383 0.00000 -7.46237874e-01 1.06416512e+00 -2.54893759e-02 1.58842718e+02 2.31289552e+00 1.33404149e+02 3.70983101e+00 -2.51238566e+00 1.12805979e+02 -6.8655 -2.1961 0.0002 0.0004 0.0008 3.8192 19.2211 34.7846 45.2549 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 19.1670 34.7794 45.2373 66.5538 79.3639 99.9434 120.9478 143.4657 170.4864 231.7832 240.6403 252.0027 266.4908 289.7192 317.4646 340.4816 379.7726 410.7619 416.6813 457.2383 534.9902 555.9157 661.2130 746.0686 771.8368 777.7523 789.6711 871.1821 887.8194 905.7875 920.8848 935.2749 980.7854 1004.2483 1041.8973 1053.0675 1059.9549 1082.7812 1111.3665 1122.1106 1150.5657 1155.1550 1184.5222 1185.1007 1199.4620 1253.8916 1275.5528 1276.1966 1284.2269 1301.1765 1320.8510 1336.4320 1339.1788 1380.3994 1400.9142 1414.6199 1418.5037 1427.3303 1445.0473 1472.1996 1480.3400 1489.0466 1492.2765 1495.6201 1497.4835 1502.3246 1505.9737 1506.7231 1508.0282 1513.8296 1521.9103 1556.5128 1769.5810 2899.9279 2916.2949 2927.0423 3020.1603 3023.3353 3026.3147 3027.9856 3033.0221 3034.8985 3051.2208 3054.9634 3068.3860 3072.1134 3073.1806 3090.5144 3092.0255 3096.9826 3109.7765 3114.2434 3541.7176 3.6426 2.4085 3.0930 2.2293 4.4144 3.4816 3.6631 2.6588 3.1495 1.4833 1.1116 1.3990 1.7354 2.3304 2.8275 4.0940 2.6649 2.1941 2.1284 2.4266 2.2465 2.9373 1.8814 2.1830 1.5957 1.8685 3.7208 2.1893 2.7210 1.1511 1.6638 1.9113 4.0742 2.3196 3.1922 2.7080 1.7624 2.1997 1.6215 1.3984 2.2773 3.8957 1.6212 1.6113 1.8262 2.0467 1.2470 1.6224 1.6665 1.6955 1.0748 1.2393 1.3237 1.3656 1.3142 1.3607 1.2539 1.4036 1.1528 1.1734 1.0686 1.0538 1.0903 1.0669 1.0471 1.0378 1.0788 1.0616 1.0863 1.0551 1.0940 1.7113 9.9611 1.0725 1.0607 1.0616 1.0363 1.0712 1.0591 1.0627 1.0882 1.0567 1.1032 1.0706 1.0873 1.0836 1.1058 1.1059 1.1005 1.1037 1.0949 1.1009 1.0769 0.0008 0.0017 0.0037 0.0058 0.0164 0.0205 0.0316 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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 -615.185957 2.298E-9 3.917E-6 0.2950971 0.3108158 -614.8751412 -614.8741971 -614.9359601 5.8414653,-4.2184772,-1.6229881,4.3782686,-0.3175102,-1.3898646 C01 [X(C9H20N2O2)] 0.8137019 -1.0132112 -0.0355 -1.6211913 -0.5737475 0.1252756 -0.8707583 -0.9923321 -0.0354257 0.1296353 -0.0696873 -0.3256018 -0.9147784 0.1543808 0.1540972 0.1725885 -1.0363263 -0.2820922 0.2659331 -0.3419022 -0.5310323 -0.7451771 0.096021 -0.0626599 0.1378617 -0.691493 0.0070107 -0.101538 0.0412847 -0.5932219 -1.5130859 0.0280107 0.1211687 -0.0650225 -0.4859264 0.0160801 0.4250035 -0.0134286 -0.5985869 0.0428358 0.0047005 -0.0077451 -0.0367773 0.0434333 0.020014 -0.0503997 -0.0118522 0.03088 0.3737138 0.1109928 0.1590241 0.0895269 0.462182 0.020287 0.1753247 0.0041802 0.2701678 0.5448232 0.1441642 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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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; 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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; 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 CONF24 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 52 863.6374828103 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 -0.0296611929 0.000000 2.275411 0.000000 4.130678 4.841574 0.000000 2.230583 2.299147 2.924024 0.000000 4.335100 3.716575 2.529167 2.497823 0.000000 4.841650 4.871075 1.471203 3.128651 1.533510 0.000000 3.597500 2.857757 3.084315 1.457259 1.535241 2.572707 0.000000 3.879816 4.751710 1.462170 3.381699 3.081171 2.436254 3.788876 0.000000 5.252051 6.218903 1.460020 4.157755 3.799284 2.415395 4.322543 2.406412 0.000000 1.441683 2.680642 5.452202 3.558117 5.513410 6.145027 4.813441 4.962470 6.575529 0.000000 2.388753 4.168505 5.991468 4.607912 6.592836 6.952481 5.982218 5.381859 6.883774 1.518636 0.000000 1.363597 1.216013 3.897934 1.359670 3.351383 4.194710 2.452111 3.891105 5.196617 2.376457 3.657045 0.000000 3.764730 5.125004 7.451737 5.989896 7.906826 8.367518 7.305644 6.727544 8.364285 2.523548 1.531622 4.890881 0.000000 4.074633 3.377215 2.850585 2.730331 1.094125 2.182918 2.157906 2.847405 4.235054 5.069278 6.165898 3.163131 7.376854 0.000000 5.326002 4.375452 3.435304 3.416777 1.095899 2.134818 2.151983 4.032201 4.539291 6.445241 7.603176 4.226377 8.872931 1.750980 0.000000 5.678750 5.645632 2.128474 4.129699 2.168894 1.106735 3.514455 2.674158 2.755816 6.898660 7.670022 5.065198 9.034498 2.520032 2.432554 0.000000 5.444164 5.452682 2.076802 3.511587 2.144989 1.095377 2.799952 3.353025 2.522616 6.819738 7.622593 4.753038 9.082817 3.066393 2.439026 1.765828 0.000000 3.870168 2.456991 4.112128 2.064313 2.169125 3.503720 1.090211 4.641062 5.396305 4.861053 6.196960 2.540362 7.383585 2.512857 2.438548 4.317871 3.747966 0.000000 4.297771 3.746304 3.345711 2.080888 2.166807 2.774606 1.095513 4.374922 4.307384 5.584634 6.668550 3.263656 8.042462 3.064482 2.522312 3.772211 2.556213 1.765239 0.000000 2.337024 3.151802 2.226816 1.013790 2.751442 2.852135 2.098647 2.781336 3.316867 3.774148 4.528754 2.031789 6.009968 3.035028 3.771712 3.862637 3.224509 2.954770 2.479055 0.000000 3.771161 5.127864 2.096780 3.783365 4.048159 3.376870 4.504232 1.092078 2.616440 4.758962 4.871526 4.151990 6.212334 3.821567 5.051766 3.680036 4.160061 5.364768 5.040569 3.027508 0.000000 3.239570 3.843578 2.108242 2.916737 2.760643 2.707898 3.370695 1.090410 3.356480 4.207545 4.831454 3.133472 6.106300 2.222422 3.741818 3.035040 3.719817 4.036923 4.179280 2.603910 1.760051 0.000000 4.893861 5.583138 2.141435 4.358564 3.509554 2.731252 4.535406 1.104921 2.736428 5.875586 6.267962 4.847114 7.526933 3.184879 4.271159 2.497222 3.673592 5.341102 5.115589 3.830873 1.782136 1.781100 0.000000 6.121138 6.974183 2.143663 5.038103 4.216031 2.726460 5.037110 2.729677 1.105433 7.388064 7.685834 6.029647 9.120894 4.567181 4.807004 2.607540 2.886719 6.072504 5.067788 4.270002 3.034592 3.748361 2.596578 0.000000 5.694620 6.540940 2.100627 4.324861 4.009484 2.653149 4.337445 3.355438 1.092593 7.089303 7.460575 5.523351 8.976631 4.679661 4.620501 3.132823 2.285174 5.420289 4.045485 3.537184 3.605630 4.185249 3.744930 1.780653 0.000000 5.141699 6.480136 2.098505 4.469391 4.606614 3.364110 4.946070 2.630516 1.092524 6.389121 6.459735 5.366013 7.921040 4.924667 5.456450 3.745794 3.537304 6.010657 4.973967 3.508289 2.364413 3.607678 3.067770 1.779440 1.768788 0.000000 2.076785 2.663153 6.181797 3.878650 5.973643 6.751688 5.053572 5.859717 7.325556 1.094141 2.173747 2.650766 2.793007 5.613402 6.822785 7.575430 7.331926 4.922648 5.747853 4.271330 5.726611 5.084824 6.804007 8.194804 7.724395 7.185424 0.000000 2.078017 2.615042 5.623636 3.900278 5.441185 6.187045 4.960859 4.938573 6.848186 1.094031 2.174197 2.638877 2.793777 4.805123 6.309730 6.812065 6.980104 4.907156 5.872591 4.206952 4.851981 4.039794 5.713774 7.544915 7.456984 6.750160 1.765297 0.000000 2.602820 4.569537 6.074460 4.658089 6.857887 7.110730 6.098035 5.677429 6.824887 2.139907 1.094573 3.900843 2.169466 6.594804 7.885752 7.918574 7.650879 6.386953 6.627381 4.482167 5.097407 5.272920 6.644143 7.714949 7.285144 6.320947 2.507481 3.064437 0.000000 2.604504 4.542221 5.509157 4.676971 6.402425 6.580465 6.022679 4.726427 6.313260 2.139859 1.094851 3.893496 2.169252 5.925922 7.449167 7.196065 7.317034 6.375848 6.736378 4.422206 4.096313 4.279856 5.528721 7.025081 7.003448 5.824839 3.064247 2.507398 1.757745 0.000000 4.104740 5.158371 7.639588 6.266862 7.930515 8.467883 7.477361 6.765310 8.636647 2.791336 2.182228 5.089047 1.094410 7.269861 8.851651 9.037166 9.274664 7.489331 8.318598 6.353565 6.329481 6.050694 7.455162 9.304372 9.329040 8.263287 3.155245 2.615782 3.085099 2.532126 0.000000 4.103637 5.182781 8.058789 6.252749 8.304537 8.888337 7.538602 7.464135 9.019177 2.791392 2.181776 5.094793 1.094330 7.827566 9.224083 9.625351 9.541594 7.499011 8.230197 6.395613 7.022203 6.793090 8.320227 9.838180 9.543276 8.621776 2.614980 3.156409 2.531826 3.084695 1.766859 0.000000 4.560966 6.134629 7.993666 6.784427 8.710733 9.030544 8.149826 7.234202 8.766122 3.475685 2.177061 5.787392 1.092614 8.201184 9.715125 9.676040 9.733794 8.314708 8.842282 6.677850 6.582384 6.732105 8.001683 9.502947 9.399441 8.203517 3.795374 3.796000 2.512806 2.512519 1.766063 1.765859 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:1.5429,-.1091,-.4209;1.1172,-2.1977,.3754;-2.3943,1.1002,-.1076;-.4715,-.999,-.7756;-2.4763,-1.3007,.6835;-3.2437,-.0289,.3025;-1.5993,-1.8607,-.4453;-1.6134,1.6398,1.0046;-3.1884,2.1482,-.7423;2.8941,-.2139,.0707;3.5958,1.0979,-.2344;.7508,-1.1999,-.2151;5.0488,1.0875,.2498;-1.8584,-1.1398,1.572;-3.2168,-2.0597,.9601;-3.9042,.2668,1.1399;-3.8977,-.2646,-.5441;-1.1946,-2.8326,-.1623;-2.2029,-2.0009,-1.3487;-.7157,-.0453,-1.0179;-.9953,2.4667,.6486;-.9434,.8788,1.4058;-2.2532,2.0104,1.8257;-3.9436,2.5811,-.0609;-3.7073,1.745,-1.6152;-2.5333,2.9548,-1.0796;3.3901,-1.0583,-.4173;2.8732,-.4194,1.145;3.5566,1.2776,-1.3134;3.0431,1.9138,.2426;5.1066,.9296,1.3312;5.6227,.2906,-.2331;5.5433,2.0356,.0255; 1.1776985 0.3648409 0.3004469 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= 2.17D-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= 418 418 418 418 418 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.185957031388 -615.185957031 1 6.125115317471e+02 -3.161143131161e+03 1.069837820765e+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. PT118.800S 2024-09-11T09:21:52.000 -19.15186 -19.08536 -14.32261 -14.32093 -10.30612 -10.21957 -10.20396 -10.20300 -10.19679 -10.19437 -10.17599 -10.17136 -10.16510 -1.09741 -1.00601 -0.93811 -0.91935 -0.79680 -0.78006 -0.71734 -0.71445 -0.68449 -0.63805 -0.59983 -0.58346 -0.57429 -0.54799 -0.50012 -0.49308 -0.48638 -0.47428 -0.46432 -0.45097 -0.44330 -0.43616 -0.42785 -0.41351 -0.40385 -0.39399 -0.38909 -0.37952 -0.37472 -0.37400 -0.36906 -0.35278 -0.34559 -0.34177 -0.34100 -0.29508 -0.27596 -0.25536 -0.23253 -0.00436 0.00706 0.01198 0.01669 0.02196 0.03092 0.03519 0.04087 0.04341 0.04487 0.04635 0.05070 0.05845 0.06366 0.06862 0.07368 0.07653 0.08023 0.08338 0.08523 0.08950 0.09262 0.10564 0.10686 0.11099 0.11891 0.12230 0.12803 0.13192 0.13475 0.13786 0.14126 0.15148 0.16080 0.16374 0.16867 0.17233 0.17629 0.18013 0.18390 0.19327 0.19646 0.19702 0.20128 0.20556 0.21204 0.21414 0.21927 0.22283 0.22453 0.22519 0.23328 0.23447 0.23752 0.24625 0.24818 0.25159 0.25575 0.25835 0.25994 0.26703 0.27616 0.27818 0.27844 0.28387 0.29390 0.30078 0.30361 0.30697 0.30866 0.31426 0.32344 0.33070 0.33706 0.34514 0.35223 0.36364 0.36832 0.37914 0.38693 0.39395 0.40376 0.41013 0.41954 0.42693 0.44166 0.45264 0.46248 0.46992 0.47673 0.49859 0.50279 0.51001 0.51822 0.52526 0.53393 0.55433 0.56015 0.56452 0.57018 0.57302 0.58245 0.59049 0.61056 0.62028 0.62405 0.63013 0.64136 0.65045 0.65185 0.65542 0.66207 0.67357 0.68019 0.68453 0.68933 0.69487 0.70627 0.71368 0.71486 0.72434 0.72881 0.73275 0.73764 0.74295 0.75098 0.75351 0.76254 0.76368 0.78567 0.79648 0.81502 0.83344 0.86456 0.87515 0.89040 0.91357 0.94252 0.94888 0.95087 0.97460 0.98617 0.99656 1.01118 1.02897 1.04300 1.05818 1.08271 1.09405 1.10346 1.13091 1.14610 1.16823 1.19086 1.19941 1.20811 1.20872 1.23161 1.24819 1.25838 1.27248 1.29525 1.30751 1.34420 1.35524 1.37612 1.38963 1.40261 1.42882 1.44669 1.45773 1.45895 1.47196 1.48404 1.50669 1.51368 1.52887 1.53229 1.53567 1.54594 1.55362 1.55903 1.57424 1.58643 1.59262 1.60157 1.60626 1.60868 1.61411 1.62155 1.62724 1.64183 1.65408 1.66293 1.67123 1.67782 1.68862 1.69380 1.69714 1.71081 1.71320 1.72592 1.74299 1.75084 1.76500 1.77361 1.79720 1.80132 1.80983 1.81269 1.82525 1.84316 1.85010 1.87136 1.88669 1.89337 1.91447 1.94450 1.94958 1.98822 1.99851 2.01812 2.03325 2.06340 2.06890 2.08756 2.10093 2.11318 2.12514 2.14232 2.14582 2.15195 2.16492 2.17638 2.19788 2.20581 2.26791 2.28405 2.30072 2.30509 2.31184 2.34009 2.35099 2.39390 2.42027 2.43850 2.44676 2.45038 2.45821 2.47450 2.48066 2.49690 2.50349 2.51001 2.52299 2.52651 2.53156 2.53904 2.56719 2.57546 2.58245 2.59311 2.59994 2.61425 2.62666 2.63609 2.64080 2.64797 2.65895 2.66529 2.68155 2.69085 2.70504 2.71271 2.73378 2.73677 2.75496 2.76258 2.77853 2.79175 2.81060 2.81871 2.84533 2.84801 2.86210 2.88714 2.90538 2.90961 2.93554 2.95158 2.96952 3.00326 3.03083 3.05935 3.07465 3.08752 3.10494 3.11147 3.13399 3.19241 3.23618 3.33209 3.35772 3.37910 3.39159 3.43612 3.52533 3.60028 3.63171 3.67494 3.71144 3.75655 3.77079 3.77515 3.78856 3.80581 3.80841 3.81861 3.82917 3.83290 3.83930 3.87043 3.87383 4.03661 4.07747 4.11141 4.11428 4.18002 4.22724 4.31571 4.34486 4.84371 4.85791 4.86279 4.94164 5.02562 5.10417 5.25262 5.43101 5.71708 5.88493 23.84209 23.85929 23.86672 23.89399 23.90623 23.92723 23.93662 23.96180 23.96906 35.51650 35.61745 49.93161 50.04528 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 -0.146836 -0.349996 -0.076165 -0.246648 -0.189542 -0.349630 -0.299618 -0.392257 -0.301432 -0.170039 -0.112031 0.140851 -0.542786 0.152475 0.148523 0.135636 0.139262 0.187330 0.141704 0.309237 0.142922 0.145491 0.129421 0.121599 0.137395 0.137192 0.156615 0.155807 0.141923 0.138193 0.135164 0.137285 0.142954 -0.00000 -1.8967 2.7048 -0.0648 3.3042 -72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509 8.5880 -6.3621 -2.2259 4.9973 0.2670 1.7509 12.4581 15.0623 -1.6542 -14.7780 -0.9157 -8.2249 0.4742 -0.3204 -8.0478 4.5772 -3812.9637 -1133.8859 -305.1964 7.8158 5.5382 32.8388 3.1486 10.0054 -5.2930 -824.5045 -689.3618 -238.9457 -1.2178 -5.1869 -3.4751 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction propamocarb CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.185957 RMSD=3.065e-09 Dipole=0.8137013,-1.0132123,-0.0355006 Quadrupole=5.8414625,-4.2184744,-1.6229881,4.378266,-0.3175046,-1.3898615 PG=C01 [X(C9H20N2O2)] 0 -1.5411614055 -0.0464802666 -0.3715615988 0 -1.2356600383 2.0719744036 0.4006533843 0 2.4730051271 -0.9929037377 -0.1407925628 0 0.402028456 0.9703297443 -0.7785130418 0 2.4149849882 1.4145829621 0.6320776189 0 3.2554946988 0.192683672 0.2420023968 0 1.4779829996 1.9067246395 -0.4800329712 0 1.7544076492 -1.5732632912 0.9926713995 0 3.3196461076 -1.9918266358 -0.7865564316 0 -2.8849414496 -0.0263626591 0.1502637336 0 -3.5056904348 -1.3837535122 -0.1297644998 0 -0.8179419725 1.0953971841 -0.1913738997 0 -4.94499538 -1.4644537513 0.3876848924 0 1.8291545501 1.2208967791 1.5356253878 0 3.1101259961 2.2227068923 0.8864564265 0 3.9526285754 -0.0522193441 1.0659498342 0 3.8733034465 0.4637043327 -0.6209645858 0 1.0168335842 2.8523915035 -0.1943488638 0 2.0506122532 2.0787070795 -1.3980022042 0 0.7027259271 0.0327415307 -1.0199253476 0 1.1840787748 -2.4418224699 0.6565706755 0 1.0451390953 -0.8544782298 1.4041086294 0 2.4354944999 -1.8944272784 1.8012660539 0 4.1167595612 -2.3687390803 -0.1198255633 0 3.7911443364 -1.5627739258 -1.673891107 0 2.7114560466 -2.8423480788 -1.103300379 0 -3.4460984286 0.779760427 -0.3318291685 0 -2.8533702311 0.1888635009 1.2224509228 0 -3.4790941191 -1.5693725488 -1.2081560411 0 -2.8900874938 -2.1577956703 0.3399062134 0 -4.9886471629 -1.3018043055 1.4690608419 0 -5.5806684822 -0.7108448506 -0.0872383314 0 -5.3811154324 -2.4447391731 0.1811757875 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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; 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 CONF24 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 52 863.6374828103 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 -0.0296611929 0.000000 2.275411 0.000000 4.130678 4.841574 0.000000 2.230583 2.299147 2.924024 0.000000 4.335100 3.716575 2.529167 2.497823 0.000000 4.841650 4.871075 1.471203 3.128651 1.533510 0.000000 3.597500 2.857757 3.084315 1.457259 1.535241 2.572707 0.000000 3.879816 4.751710 1.462170 3.381699 3.081171 2.436254 3.788876 0.000000 5.252051 6.218903 1.460020 4.157755 3.799284 2.415395 4.322543 2.406412 0.000000 1.441683 2.680642 5.452202 3.558117 5.513410 6.145027 4.813441 4.962470 6.575529 0.000000 2.388753 4.168505 5.991468 4.607912 6.592836 6.952481 5.982218 5.381859 6.883774 1.518636 0.000000 1.363597 1.216013 3.897934 1.359670 3.351383 4.194710 2.452111 3.891105 5.196617 2.376457 3.657045 0.000000 3.764730 5.125004 7.451737 5.989896 7.906826 8.367518 7.305644 6.727544 8.364285 2.523548 1.531622 4.890881 0.000000 4.074633 3.377215 2.850585 2.730331 1.094125 2.182918 2.157906 2.847405 4.235054 5.069278 6.165898 3.163131 7.376854 0.000000 5.326002 4.375452 3.435304 3.416777 1.095899 2.134818 2.151983 4.032201 4.539291 6.445241 7.603176 4.226377 8.872931 1.750980 0.000000 5.678750 5.645632 2.128474 4.129699 2.168894 1.106735 3.514455 2.674158 2.755816 6.898660 7.670022 5.065198 9.034498 2.520032 2.432554 0.000000 5.444164 5.452682 2.076802 3.511587 2.144989 1.095377 2.799952 3.353025 2.522616 6.819738 7.622593 4.753038 9.082817 3.066393 2.439026 1.765828 0.000000 3.870168 2.456991 4.112128 2.064313 2.169125 3.503720 1.090211 4.641062 5.396305 4.861053 6.196960 2.540362 7.383585 2.512857 2.438548 4.317871 3.747966 0.000000 4.297771 3.746304 3.345711 2.080888 2.166807 2.774606 1.095513 4.374922 4.307384 5.584634 6.668550 3.263656 8.042462 3.064482 2.522312 3.772211 2.556213 1.765239 0.000000 2.337024 3.151802 2.226816 1.013790 2.751442 2.852135 2.098647 2.781336 3.316867 3.774148 4.528754 2.031789 6.009968 3.035028 3.771712 3.862637 3.224509 2.954770 2.479055 0.000000 3.771161 5.127864 2.096780 3.783365 4.048159 3.376870 4.504232 1.092078 2.616440 4.758962 4.871526 4.151990 6.212334 3.821567 5.051766 3.680036 4.160061 5.364768 5.040569 3.027508 0.000000 3.239570 3.843578 2.108242 2.916737 2.760643 2.707898 3.370695 1.090410 3.356480 4.207545 4.831454 3.133472 6.106300 2.222422 3.741818 3.035040 3.719817 4.036923 4.179280 2.603910 1.760051 0.000000 4.893861 5.583138 2.141435 4.358564 3.509554 2.731252 4.535406 1.104921 2.736428 5.875586 6.267962 4.847114 7.526933 3.184879 4.271159 2.497222 3.673592 5.341102 5.115589 3.830873 1.782136 1.781100 0.000000 6.121138 6.974183 2.143663 5.038103 4.216031 2.726460 5.037110 2.729677 1.105433 7.388064 7.685834 6.029647 9.120894 4.567181 4.807004 2.607540 2.886719 6.072504 5.067788 4.270002 3.034592 3.748361 2.596578 0.000000 5.694620 6.540940 2.100627 4.324861 4.009484 2.653149 4.337445 3.355438 1.092593 7.089303 7.460575 5.523351 8.976631 4.679661 4.620501 3.132823 2.285174 5.420289 4.045485 3.537184 3.605630 4.185249 3.744930 1.780653 0.000000 5.141699 6.480136 2.098505 4.469391 4.606614 3.364110 4.946070 2.630516 1.092524 6.389121 6.459735 5.366013 7.921040 4.924667 5.456450 3.745794 3.537304 6.010657 4.973967 3.508289 2.364413 3.607678 3.067770 1.779440 1.768788 0.000000 2.076785 2.663153 6.181797 3.878650 5.973643 6.751688 5.053572 5.859717 7.325556 1.094141 2.173747 2.650766 2.793007 5.613402 6.822785 7.575430 7.331926 4.922648 5.747853 4.271330 5.726611 5.084824 6.804007 8.194804 7.724395 7.185424 0.000000 2.078017 2.615042 5.623636 3.900278 5.441185 6.187045 4.960859 4.938573 6.848186 1.094031 2.174197 2.638877 2.793777 4.805123 6.309730 6.812065 6.980104 4.907156 5.872591 4.206952 4.851981 4.039794 5.713774 7.544915 7.456984 6.750160 1.765297 0.000000 2.602820 4.569537 6.074460 4.658089 6.857887 7.110730 6.098035 5.677429 6.824887 2.139907 1.094573 3.900843 2.169466 6.594804 7.885752 7.918574 7.650879 6.386953 6.627381 4.482167 5.097407 5.272920 6.644143 7.714949 7.285144 6.320947 2.507481 3.064437 0.000000 2.604504 4.542221 5.509157 4.676971 6.402425 6.580465 6.022679 4.726427 6.313260 2.139859 1.094851 3.893496 2.169252 5.925922 7.449167 7.196065 7.317034 6.375848 6.736378 4.422206 4.096313 4.279856 5.528721 7.025081 7.003448 5.824839 3.064247 2.507398 1.757745 0.000000 4.104740 5.158371 7.639588 6.266862 7.930515 8.467883 7.477361 6.765310 8.636647 2.791336 2.182228 5.089047 1.094410 7.269861 8.851651 9.037166 9.274664 7.489331 8.318598 6.353565 6.329481 6.050694 7.455162 9.304372 9.329040 8.263287 3.155245 2.615782 3.085099 2.532126 0.000000 4.103637 5.182781 8.058789 6.252749 8.304537 8.888337 7.538602 7.464135 9.019177 2.791392 2.181776 5.094793 1.094330 7.827566 9.224083 9.625351 9.541594 7.499011 8.230197 6.395613 7.022203 6.793090 8.320227 9.838180 9.543276 8.621776 2.614980 3.156409 2.531826 3.084695 1.766859 0.000000 4.560966 6.134629 7.993666 6.784427 8.710733 9.030544 8.149826 7.234202 8.766122 3.475685 2.177061 5.787392 1.092614 8.201184 9.715125 9.676040 9.733794 8.314708 8.842282 6.677850 6.582384 6.732105 8.001683 9.502947 9.399441 8.203517 3.795374 3.796000 2.512806 2.512519 1.766063 1.765859 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:1.5429,-.1091,-.4209;1.1172,-2.1977,.3754;-2.3943,1.1002,-.1076;-.4715,-.999,-.7756;-2.4763,-1.3007,.6835;-3.2437,-.0289,.3025;-1.5993,-1.8607,-.4453;-1.6134,1.6398,1.0046;-3.1884,2.1482,-.7423;2.8941,-.2139,.0707;3.5958,1.0979,-.2344;.7508,-1.1999,-.2151;5.0488,1.0875,.2498;-1.8584,-1.1398,1.572;-3.2168,-2.0597,.9601;-3.9042,.2668,1.1399;-3.8977,-.2646,-.5441;-1.1946,-2.8326,-.1623;-2.2029,-2.0009,-1.3487;-.7157,-.0453,-1.0179;-.9953,2.4667,.6486;-.9434,.8788,1.4058;-2.2532,2.0104,1.8257;-3.9436,2.5811,-.0609;-3.7073,1.745,-1.6152;-2.5333,2.9548,-1.0796;3.3901,-1.0583,-.4173;2.8732,-.4194,1.145;3.5566,1.2776,-1.3134;3.0431,1.9138,.2426;5.1066,.9296,1.3312;5.6227,.2906,-.2331;5.5433,2.0356,.0255; 1.1776985 0.3648409 0.3004469 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= 2.17D-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= 418 418 418 418 418 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.185957031388 -615.185957031 1 6.125115317471e+02 -3.161143131161e+03 1.069837820765e+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 5.4391 227.95 0.0189 0.000 52 53 0.69450 -614.986072927 2 Singlet-A 5.8789 210.90 0.0029 0.000 52 54 0.54089 52 55 0.40728 52 56 -0.16219 3 Singlet-A 5.9493 208.40 0.0053 0.000 51 53 -0.10968 52 54 -0.22640 52 55 0.46987 52 56 0.44521 4 Singlet-A 6.0849 203.76 0.0745 0.000 51 53 0.33948 52 54 0.21630 52 55 -0.16102 52 56 0.39609 52 57 -0.37466 5 Singlet-A 6.1749 200.79 0.0064 0.000 51 53 0.57798 51 57 0.10980 52 54 -0.16285 52 55 0.22926 52 56 -0.18439 52 57 0.15561 6 Singlet-A 6.3190 196.21 0.0110 0.000 52 54 0.27490 52 55 -0.13451 52 56 0.26814 52 57 0.54228 52 62 -0.14541 7 Singlet-A 6.5148 190.31 0.0210 0.000 51 54 -0.11514 52 58 0.61861 52 62 -0.13039 52 63 -0.18947 52 64 -0.10845 8 Singlet-A 6.5343 189.74 0.0261 0.000 51 54 0.59681 51 55 0.26557 51 56 -0.14398 52 60 -0.11205 9 Singlet-A 6.6183 187.34 0.0104 0.000 51 54 -0.14560 51 55 0.50536 51 56 0.33976 52 59 -0.10826 52 60 -0.20292 10 Singlet-A 6.6459 186.56 0.0318 0.000 51 56 0.19783 51 57 -0.13429 52 59 0.56967 52 62 -0.15400 52 63 0.14430 52 64 -0.17379 PT6313.500S 2024-09-11T09:35:06.000 -19.15186 -19.08536 -14.32261 -14.32093 -10.30612 -10.21957 -10.20396 -10.20300 -10.19679 -10.19437 -10.17599 -10.17136 -10.16510 -1.09741 -1.00601 -0.93811 -0.91935 -0.79680 -0.78006 -0.71734 -0.71445 -0.68449 -0.63805 -0.59983 -0.58346 -0.57429 -0.54799 -0.50012 -0.49308 -0.48638 -0.47428 -0.46432 -0.45097 -0.44330 -0.43616 -0.42785 -0.41351 -0.40385 -0.39399 -0.38909 -0.37952 -0.37472 -0.37400 -0.36906 -0.35278 -0.34559 -0.34177 -0.34100 -0.29508 -0.27596 -0.25536 -0.23253 -0.00436 0.00706 0.01198 0.01669 0.02196 0.03092 0.03519 0.04087 0.04341 0.04487 0.04635 0.05070 0.05845 0.06366 0.06862 0.07368 0.07653 0.08023 0.08338 0.08523 0.08950 0.09262 0.10564 0.10686 0.11099 0.11891 0.12230 0.12803 0.13192 0.13475 0.13786 0.14126 0.15148 0.16080 0.16374 0.16867 0.17233 0.17629 0.18013 0.18390 0.19327 0.19646 0.19702 0.20128 0.20556 0.21204 0.21414 0.21927 0.22283 0.22453 0.22519 0.23328 0.23447 0.23752 0.24625 0.24818 0.25159 0.25575 0.25835 0.25994 0.26703 0.27616 0.27818 0.27844 0.28387 0.29390 0.30078 0.30361 0.30697 0.30866 0.31426 0.32344 0.33070 0.33706 0.34514 0.35223 0.36364 0.36832 0.37914 0.38693 0.39395 0.40376 0.41013 0.41954 0.42693 0.44166 0.45264 0.46248 0.46992 0.47673 0.49859 0.50279 0.51001 0.51822 0.52526 0.53393 0.55433 0.56015 0.56452 0.57018 0.57302 0.58245 0.59049 0.61056 0.62028 0.62405 0.63013 0.64136 0.65045 0.65185 0.65542 0.66207 0.67357 0.68019 0.68453 0.68933 0.69487 0.70627 0.71368 0.71486 0.72434 0.72881 0.73275 0.73764 0.74295 0.75098 0.75351 0.76254 0.76368 0.78567 0.79648 0.81502 0.83344 0.86456 0.87515 0.89040 0.91357 0.94252 0.94888 0.95087 0.97460 0.98617 0.99656 1.01118 1.02897 1.04300 1.05818 1.08271 1.09405 1.10346 1.13091 1.14610 1.16823 1.19086 1.19941 1.20811 1.20872 1.23161 1.24819 1.25838 1.27248 1.29525 1.30751 1.34420 1.35524 1.37612 1.38963 1.40261 1.42882 1.44669 1.45773 1.45895 1.47196 1.48404 1.50669 1.51368 1.52887 1.53229 1.53567 1.54594 1.55362 1.55903 1.57424 1.58643 1.59262 1.60157 1.60626 1.60868 1.61411 1.62155 1.62724 1.64183 1.65408 1.66293 1.67123 1.67782 1.68862 1.69380 1.69714 1.71081 1.71320 1.72592 1.74299 1.75084 1.76500 1.77361 1.79720 1.80132 1.80983 1.81269 1.82525 1.84316 1.85010 1.87136 1.88669 1.89337 1.91447 1.94450 1.94958 1.98822 1.99851 2.01812 2.03325 2.06340 2.06890 2.08756 2.10093 2.11318 2.12514 2.14232 2.14582 2.15195 2.16492 2.17638 2.19788 2.20581 2.26791 2.28405 2.30072 2.30509 2.31184 2.34009 2.35099 2.39390 2.42027 2.43850 2.44676 2.45038 2.45821 2.47450 2.48066 2.49690 2.50349 2.51001 2.52299 2.52651 2.53156 2.53904 2.56719 2.57546 2.58245 2.59311 2.59994 2.61425 2.62666 2.63609 2.64080 2.64797 2.65895 2.66529 2.68155 2.69085 2.70504 2.71271 2.73378 2.73677 2.75496 2.76258 2.77853 2.79175 2.81060 2.81871 2.84533 2.84801 2.86210 2.88714 2.90538 2.90961 2.93554 2.95158 2.96952 3.00326 3.03083 3.05935 3.07465 3.08752 3.10494 3.11147 3.13399 3.19241 3.23618 3.33209 3.35772 3.37910 3.39159 3.43612 3.52533 3.60028 3.63171 3.67494 3.71144 3.75655 3.77079 3.77515 3.78856 3.80581 3.80841 3.81861 3.82917 3.83290 3.83930 3.87043 3.87383 4.03661 4.07747 4.11141 4.11428 4.18002 4.22724 4.31571 4.34486 4.84371 4.85791 4.86279 4.94164 5.02562 5.10417 5.25262 5.43101 5.71708 5.88493 23.84209 23.85929 23.86672 23.89399 23.90623 23.92723 23.93662 23.96180 23.96906 35.51650 35.61745 49.93161 50.04528 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 -0.146836 -0.349996 -0.076165 -0.246648 -0.189542 -0.349630 -0.299618 -0.392257 -0.301432 -0.170039 -0.112031 0.140851 -0.542786 0.152475 0.148523 0.135636 0.139262 0.187330 0.141704 0.309237 0.142922 0.145491 0.129421 0.121599 0.137395 0.137192 0.156615 0.155807 0.141923 0.138193 0.135164 0.137285 0.142954 -0.00000 -1.8967 2.7048 -0.0648 3.3042 -72.6908 -87.6409 -83.5047 4.9973 0.2670 1.7509 8.5880 -6.3621 -2.2259 4.9973 0.2670 1.7509 12.4581 15.0623 -1.6542 -14.7780 -0.9157 -8.2249 0.4742 -0.3204 -8.0478 4.5772 -3812.9637 -1133.8859 -305.1964 7.8158 5.5382 32.8388 3.1486 10.0054 -5.2930 -824.5045 -689.3618 -238.9457 -1.2178 -5.1869 -3.4751 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum propamocarb CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.185957 RMSD=3.065e-09 PG=C01 [X(C9H20N2O2)] 0 -1.5411614055 -0.0464802666 -0.3715615988 0 -1.2356600383 2.0719744036 0.4006533843 0 2.4730051271 -0.9929037377 -0.1407925628 0 0.402028456 0.9703297443 -0.7785130418 0 2.4149849882 1.4145829621 0.6320776189 0 3.2554946988 0.192683672 0.2420023968 0 1.4779829996 1.9067246395 -0.4800329712 0 1.7544076492 -1.5732632912 0.9926713995 0 3.3196461076 -1.9918266358 -0.7865564316 0 -2.8849414496 -0.0263626591 0.1502637336 0 -3.5056904348 -1.3837535122 -0.1297644998 0 -0.8179419725 1.0953971841 -0.1913738997 0 -4.94499538 -1.4644537513 0.3876848924 0 1.8291545501 1.2208967791 1.5356253878 0 3.1101259961 2.2227068923 0.8864564265 0 3.9526285754 -0.0522193441 1.0659498342 0 3.8733034465 0.4637043327 -0.6209645858 0 1.0168335842 2.8523915035 -0.1943488638 0 2.0506122532 2.0787070795 -1.3980022042 0 0.7027259271 0.0327415307 -1.0199253476 0 1.1840787748 -2.4418224699 0.6565706755 0 1.0451390953 -0.8544782298 1.4041086294 0 2.4354944999 -1.8944272784 1.8012660539 0 4.1167595612 -2.3687390803 -0.1198255633 0 3.7911443364 -1.5627739258 -1.673891107 0 2.7114560466 -2.8423480788 -1.103300379 0 -3.4460984286 0.779760427 -0.3318291685 0 -2.8533702311 0.1888635009 1.2224509228 0 -3.4790941191 -1.5693725488 -1.2081560411 0 -2.8900874938 -2.1577956703 0.3399062134 0 -4.9886471629 -1.3018043055 1.4690608419 0 -5.5806684822 -0.7108448506 -0.0872383314 0 -5.3811154324 -2.4447391731 0.1811757875 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:-1.5412,-.0465,-.3716;-1.2357,2.072,.4007;2.473,-.9929,-.1408;.402,.9703,-.7785;2.415,1.4146,.6321;3.2555,.1927,.242;1.478,1.9067,-.48;1.7544,-1.5733,.9927;3.3196,-1.9918,-.7866;-2.8849,-.0264,.1503;-3.5057,-1.3838,-.1298;-.8179,1.0954,-.1914;-4.945,-1.4645,.3877;1.8292,1.2209,1.5356;3.1101,2.2227,.8865;3.9526,-.0522,1.0659;3.8733,.4637,-.621;1.0168,2.8524,-.1943;2.0506,2.0787,-1.398;.7027,.0327,-1.0199;1.1841,-2.4418,.6566;1.0451,-.8545,1.4041;2.4355,-1.8944,1.8013;4.1168,-2.3687,-.1198;3.7911,-1.5628,-1.6739;2.7115,-2.8423,-1.1033;-3.4461,.7798,-.3318;-2.8534,.1889,1.2225;-3.4791,-1.5694,-1.2082;-2.8901,-2.1578,.3399;-4.9886,-1.3018,1.4691;-5.5807,-.7108,-.0872;-5.3811,-2.4447,.1812; 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 CONF24 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 52 863.6374828103 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 -0.0296611929 0.000000 2.275411 0.000000 4.130678 4.841574 0.000000 2.230583 2.299147 2.924024 0.000000 4.335100 3.716575 2.529167 2.497823 0.000000 4.841650 4.871075 1.471203 3.128651 1.533510 0.000000 3.597500 2.857757 3.084315 1.457259 1.535241 2.572707 0.000000 3.879816 4.751710 1.462170 3.381699 3.081171 2.436254 3.788876 0.000000 5.252051 6.218903 1.460020 4.157755 3.799284 2.415395 4.322543 2.406412 0.000000 1.441683 2.680642 5.452202 3.558117 5.513410 6.145027 4.813441 4.962470 6.575529 0.000000 2.388753 4.168505 5.991468 4.607912 6.592836 6.952481 5.982218 5.381859 6.883774 1.518636 0.000000 1.363597 1.216013 3.897934 1.359670 3.351383 4.194710 2.452111 3.891105 5.196617 2.376457 3.657045 0.000000 3.764730 5.125004 7.451737 5.989896 7.906826 8.367518 7.305644 6.727544 8.364285 2.523548 1.531622 4.890881 0.000000 4.074633 3.377215 2.850585 2.730331 1.094125 2.182918 2.157906 2.847405 4.235054 5.069278 6.165898 3.163131 7.376854 0.000000 5.326002 4.375452 3.435304 3.416777 1.095899 2.134818 2.151983 4.032201 4.539291 6.445241 7.603176 4.226377 8.872931 1.750980 0.000000 5.678750 5.645632 2.128474 4.129699 2.168894 1.106735 3.514455 2.674158 2.755816 6.898660 7.670022 5.065198 9.034498 2.520032 2.432554 0.000000 5.444164 5.452682 2.076802 3.511587 2.144989 1.095377 2.799952 3.353025 2.522616 6.819738 7.622593 4.753038 9.082817 3.066393 2.439026 1.765828 0.000000 3.870168 2.456991 4.112128 2.064313 2.169125 3.503720 1.090211 4.641062 5.396305 4.861053 6.196960 2.540362 7.383585 2.512857 2.438548 4.317871 3.747966 0.000000 4.297771 3.746304 3.345711 2.080888 2.166807 2.774606 1.095513 4.374922 4.307384 5.584634 6.668550 3.263656 8.042462 3.064482 2.522312 3.772211 2.556213 1.765239 0.000000 2.337024 3.151802 2.226816 1.013790 2.751442 2.852135 2.098647 2.781336 3.316867 3.774148 4.528754 2.031789 6.009968 3.035028 3.771712 3.862637 3.224509 2.954770 2.479055 0.000000 3.771161 5.127864 2.096780 3.783365 4.048159 3.376870 4.504232 1.092078 2.616440 4.758962 4.871526 4.151990 6.212334 3.821567 5.051766 3.680036 4.160061 5.364768 5.040569 3.027508 0.000000 3.239570 3.843578 2.108242 2.916737 2.760643 2.707898 3.370695 1.090410 3.356480 4.207545 4.831454 3.133472 6.106300 2.222422 3.741818 3.035040 3.719817 4.036923 4.179280 2.603910 1.760051 0.000000 4.893861 5.583138 2.141435 4.358564 3.509554 2.731252 4.535406 1.104921 2.736428 5.875586 6.267962 4.847114 7.526933 3.184879 4.271159 2.497222 3.673592 5.341102 5.115589 3.830873 1.782136 1.781100 0.000000 6.121138 6.974183 2.143663 5.038103 4.216031 2.726460 5.037110 2.729677 1.105433 7.388064 7.685834 6.029647 9.120894 4.567181 4.807004 2.607540 2.886719 6.072504 5.067788 4.270002 3.034592 3.748361 2.596578 0.000000 5.694620 6.540940 2.100627 4.324861 4.009484 2.653149 4.337445 3.355438 1.092593 7.089303 7.460575 5.523351 8.976631 4.679661 4.620501 3.132823 2.285174 5.420289 4.045485 3.537184 3.605630 4.185249 3.744930 1.780653 0.000000 5.141699 6.480136 2.098505 4.469391 4.606614 3.364110 4.946070 2.630516 1.092524 6.389121 6.459735 5.366013 7.921040 4.924667 5.456450 3.745794 3.537304 6.010657 4.973967 3.508289 2.364413 3.607678 3.067770 1.779440 1.768788 0.000000 2.076785 2.663153 6.181797 3.878650 5.973643 6.751688 5.053572 5.859717 7.325556 1.094141 2.173747 2.650766 2.793007 5.613402 6.822785 7.575430 7.331926 4.922648 5.747853 4.271330 5.726611 5.084824 6.804007 8.194804 7.724395 7.185424 0.000000 2.078017 2.615042 5.623636 3.900278 5.441185 6.187045 4.960859 4.938573 6.848186 1.094031 2.174197 2.638877 2.793777 4.805123 6.309730 6.812065 6.980104 4.907156 5.872591 4.206952 4.851981 4.039794 5.713774 7.544915 7.456984 6.750160 1.765297 0.000000 2.602820 4.569537 6.074460 4.658089 6.857887 7.110730 6.098035 5.677429 6.824887 2.139907 1.094573 3.900843 2.169466 6.594804 7.885752 7.918574 7.650879 6.386953 6.627381 4.482167 5.097407 5.272920 6.644143 7.714949 7.285144 6.320947 2.507481 3.064437 0.000000 2.604504 4.542221 5.509157 4.676971 6.402425 6.580465 6.022679 4.726427 6.313260 2.139859 1.094851 3.893496 2.169252 5.925922 7.449167 7.196065 7.317034 6.375848 6.736378 4.422206 4.096313 4.279856 5.528721 7.025081 7.003448 5.824839 3.064247 2.507398 1.757745 0.000000 4.104740 5.158371 7.639588 6.266862 7.930515 8.467883 7.477361 6.765310 8.636647 2.791336 2.182228 5.089047 1.094410 7.269861 8.851651 9.037166 9.274664 7.489331 8.318598 6.353565 6.329481 6.050694 7.455162 9.304372 9.329040 8.263287 3.155245 2.615782 3.085099 2.532126 0.000000 4.103637 5.182781 8.058789 6.252749 8.304537 8.888337 7.538602 7.464135 9.019177 2.791392 2.181776 5.094793 1.094330 7.827566 9.224083 9.625351 9.541594 7.499011 8.230197 6.395613 7.022203 6.793090 8.320227 9.838180 9.543276 8.621776 2.614980 3.156409 2.531826 3.084695 1.766859 0.000000 4.560966 6.134629 7.993666 6.784427 8.710733 9.030544 8.149826 7.234202 8.766122 3.475685 2.177061 5.787392 1.092614 8.201184 9.715125 9.676040 9.733794 8.314708 8.842282 6.677850 6.582384 6.732105 8.001683 9.502947 9.399441 8.203517 3.795374 3.796000 2.512806 2.512519 1.766063 1.765859 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:1.5429,-.1091,-.4209;1.1172,-2.1977,.3754;-2.3943,1.1002,-.1076;-.4715,-.999,-.7756;-2.4763,-1.3007,.6835;-3.2437,-.0289,.3025;-1.5993,-1.8607,-.4453;-1.6134,1.6398,1.0046;-3.1884,2.1482,-.7423;2.8941,-.2139,.0707;3.5958,1.0979,-.2344;.7508,-1.1999,-.2151;5.0488,1.0875,.2498;-1.8584,-1.1398,1.572;-3.2168,-2.0597,.9601;-3.9042,.2668,1.1399;-3.8977,-.2646,-.5441;-1.1946,-2.8326,-.1623;-2.2029,-2.0009,-1.3487;-.7157,-.0453,-1.0179;-.9953,2.4667,.6486;-.9434,.8788,1.4058;-2.2532,2.0104,1.8257;-3.9436,2.5811,-.0609;-3.7073,1.745,-1.6152;-2.5333,2.9548,-1.0796;3.3901,-1.0583,-.4173;2.8732,-.4194,1.145;3.5566,1.2776,-1.3134;3.0431,1.9138,.2426;5.1066,.9296,1.3312;5.6227,.2906,-.2331;5.5433,2.0356,.0255; 1.1776985 0.3648409 0.3004469 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= 1.41D-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= 751 751 751 751 751 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.191008833271 -615.225980483096 -0.034971649824 -615.225969153911 0.000011329184 -615.226149126406 -0.000179972495 -615.226157053751 -0.000007927345 -615.226160040688 -0.000002986937 -615.226160227481 -0.000000186792 -615.226160245288 -0.000000017807 -615.226160245985 -0.000000000697 -615.226160246111 -0.000000000126 -615.226160246 10 6.123730179741e+02 -3.161191505417e+03 1.069984505579e+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. PT4292.900S 2024-09-11T09:44:08.000 -19.15195 -19.08398 -14.32189 -14.32085 -10.30304 -10.21753 -10.20243 -10.20139 -10.19526 -10.19278 -10.17447 -10.17017 -10.16369 -1.09399 -1.00259 -0.93656 -0.91756 -0.79549 -0.77891 -0.71636 -0.71293 -0.68321 -0.63699 -0.59892 -0.58260 -0.57325 -0.54630 -0.49925 -0.49227 -0.48562 -0.47348 -0.46346 -0.45022 -0.44260 -0.43540 -0.42695 -0.41282 -0.40327 -0.39321 -0.38831 -0.37888 -0.37419 -0.37327 -0.36825 -0.35208 -0.34484 -0.34139 -0.34037 -0.29493 -0.27530 -0.25560 -0.23290 -0.00544 0.00615 0.01113 0.01525 0.02095 0.02960 0.03343 0.03981 0.04194 0.04365 0.04590 0.04935 0.05761 0.06274 0.06706 0.07211 0.07450 0.07789 0.08132 0.08301 0.08730 0.09019 0.10340 0.10485 0.10785 0.11618 0.11961 0.12560 0.12927 0.13180 0.13518 0.13827 0.14754 0.15716 0.16039 0.16385 0.16781 0.17053 0.17660 0.17885 0.18526 0.19009 0.19181 0.19636 0.19890 0.20491 0.20726 0.21236 0.21447 0.21676 0.21771 0.22369 0.22573 0.22817 0.23583 0.23874 0.24201 0.24434 0.24997 0.25064 0.25783 0.26464 0.26794 0.26881 0.27282 0.28110 0.28909 0.29286 0.29413 0.29764 0.29917 0.31000 0.31458 0.31726 0.32357 0.32869 0.33287 0.33707 0.33855 0.34238 0.34735 0.35189 0.35866 0.36728 0.37381 0.37721 0.38347 0.38827 0.39997 0.40371 0.41168 0.41316 0.41811 0.42672 0.43027 0.43901 0.44619 0.45303 0.45510 0.46329 0.47154 0.48011 0.48175 0.48889 0.50002 0.50739 0.51345 0.51721 0.52202 0.52813 0.53276 0.53369 0.55024 0.55705 0.56478 0.56691 0.56822 0.57870 0.58415 0.58653 0.59296 0.59649 0.60183 0.60596 0.61171 0.61642 0.61822 0.62621 0.63163 0.63459 0.64097 0.64491 0.64613 0.65509 0.65825 0.66703 0.67370 0.67779 0.68771 0.69370 0.69902 0.70163 0.70743 0.71507 0.71925 0.72896 0.73382 0.74941 0.75091 0.75582 0.76771 0.76879 0.77543 0.78772 0.79131 0.80669 0.81123 0.81460 0.81982 0.82836 0.84539 0.84896 0.85450 0.86020 0.86673 0.87131 0.87772 0.88902 0.90334 0.91349 0.92466 0.93253 0.94347 0.94846 0.96405 0.96871 0.97828 0.99337 0.99803 1.01241 1.01780 1.02707 1.03393 1.04506 1.05686 1.05825 1.06210 1.06901 1.07700 1.08050 1.08699 1.09352 1.10367 1.10754 1.11470 1.11847 1.12762 1.13348 1.13549 1.13928 1.14711 1.15211 1.16654 1.17402 1.18000 1.18791 1.19253 1.19704 1.20521 1.20642 1.21100 1.21553 1.22048 1.22694 1.22846 1.24112 1.24756 1.25491 1.25849 1.26446 1.27469 1.28640 1.29007 1.29696 1.30764 1.31163 1.31653 1.32559 1.32790 1.33640 1.34154 1.34566 1.35046 1.35338 1.37883 1.38315 1.38619 1.40226 1.41395 1.42019 1.42548 1.43565 1.43747 1.44156 1.44705 1.45272 1.46180 1.46896 1.47950 1.48379 1.48736 1.49395 1.49738 1.50773 1.50953 1.51568 1.52590 1.54071 1.54472 1.54692 1.55752 1.57297 1.58127 1.60269 1.61161 1.61518 1.62269 1.64165 1.64647 1.65312 1.66304 1.69101 1.69618 1.71158 1.73324 1.75112 1.77407 1.78520 1.80300 1.80830 1.82433 1.82890 1.85326 1.86395 1.87954 1.89537 1.90279 1.91102 1.92681 1.93733 1.94983 1.95450 1.97850 1.99877 2.01315 2.01884 2.03567 2.04001 2.04809 2.06148 2.06409 2.07942 2.08431 2.08771 2.10139 2.11879 2.14029 2.14619 2.14700 2.19315 2.20511 2.22767 2.24188 2.25240 2.26795 2.26955 2.28374 2.29017 2.30465 2.31372 2.32431 2.36984 2.38770 2.41255 2.44575 2.46794 2.48635 2.50203 2.53245 2.56320 2.59168 2.61524 2.63665 2.65368 2.68149 2.69655 2.70653 2.74460 2.77285 2.78045 2.79697 2.80607 2.81491 2.82918 2.85509 2.86846 2.88064 2.88678 2.89259 2.91363 2.92348 2.92705 2.93945 2.94827 2.95726 2.96562 2.97006 2.97540 2.98332 2.99959 3.00061 3.01191 3.02110 3.03834 3.04378 3.05886 3.06538 3.07776 3.08967 3.09363 3.11667 3.11883 3.14264 3.14962 3.15851 3.17203 3.18410 3.19217 3.20175 3.21074 3.21347 3.22601 3.23527 3.24141 3.24787 3.26334 3.27403 3.27912 3.29012 3.29187 3.30878 3.31616 3.32373 3.33804 3.35188 3.36360 3.37938 3.39427 3.40522 3.41721 3.44431 3.45168 3.46773 3.48071 3.50187 3.51309 3.53686 3.55331 3.56300 3.57095 3.58212 3.60095 3.61444 3.64284 3.65215 3.67117 3.67370 3.68082 3.68756 3.71829 3.73606 3.75051 3.76880 3.79413 3.80290 3.84028 3.84456 3.86417 3.87302 3.88084 3.88918 3.90240 3.91721 3.93503 3.94822 3.95539 3.96547 3.98182 3.99580 4.01157 4.02916 4.04506 4.08197 4.08720 4.10677 4.13033 4.14363 4.15931 4.17809 4.20360 4.22936 4.23866 4.24615 4.27111 4.28580 4.28965 4.29359 4.30184 4.30518 4.31546 4.32816 4.33595 4.34510 4.35487 4.36284 4.37325 4.39168 4.40264 4.41576 4.42082 4.44127 4.44332 4.44704 4.46115 4.48352 4.50602 4.52247 4.52816 4.53740 4.54192 4.55151 4.56396 4.56836 4.57144 4.57518 4.61347 4.62735 4.63402 4.64060 4.64630 4.67086 4.67756 4.67780 4.68917 4.70089 4.70926 4.72443 4.73127 4.76640 4.78364 4.78912 4.81953 4.85987 4.89171 4.94345 4.96521 4.97528 4.98079 5.01002 5.02322 5.02980 5.10160 5.12042 5.13060 5.17750 5.21580 5.24867 5.27269 5.27856 5.32930 5.40346 5.42474 5.47511 5.49517 5.52163 5.54698 5.57542 5.59498 5.61237 5.63113 5.64518 5.71921 5.73925 5.75797 5.76771 5.78233 5.78520 5.78970 5.81159 5.81806 5.82584 5.85137 5.86450 5.88127 5.90283 5.91538 5.92458 5.94540 6.01391 6.05581 6.15419 6.33036 6.37928 6.45714 6.72855 7.03181 7.11168 7.15071 7.19824 7.21612 7.23617 7.25981 7.29038 7.30340 7.32339 7.34446 7.35878 7.38867 7.39697 7.41511 7.42709 7.46275 7.50927 7.51858 7.54102 7.64470 7.72137 7.75149 7.76332 7.80946 7.82137 7.87869 7.94881 7.97549 7.98149 8.02627 8.03274 8.04753 8.08064 8.09937 8.12048 8.13035 8.15203 8.20193 8.22335 8.30815 8.31582 8.40818 8.44520 8.48047 8.57687 8.62842 10.44526 10.62849 10.64067 10.67681 10.74758 10.83785 11.22985 11.28072 11.32810 11.38633 14.42091 14.44183 14.47434 14.49744 14.55759 14.71455 14.83628 15.01832 15.11670 15.23183 24.21953 24.27350 24.34761 24.36481 24.40499 24.44389 24.51637 24.53530 25.20174 35.99432 36.15023 50.24321 50.51214 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 -0.572607 -0.753476 -0.528765 -0.832867 -0.074026 -0.181342 0.007741 -0.347448 -0.113611 -0.094744 -0.019934 1.096904 -0.584415 0.142837 0.127812 0.125486 0.148973 0.165493 0.144012 0.264755 0.158615 0.161738 0.133074 0.122134 0.134794 0.136253 0.156767 0.159910 0.131467 0.132102 0.154112 0.155634 0.142624 0.00000 -1.8773 2.6927 -0.1247 3.2848 -73.0000 -87.4897 -83.2646 4.9701 0.2166 1.7260 8.2514 -6.2383 -2.0132 4.9701 0.2166 1.7260 12.2003 14.2218 -1.8963 -14.2464 -0.9948 -8.1257 0.5396 -0.5631 -7.9198 4.4403 -3815.5735 -1132.8387 -304.7232 7.2314 5.1356 31.5247 3.2228 9.7394 -5.0485 -824.7733 -689.2185 -238.3641 -1.0923 -5.1381 -3.3913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-11T00:00:00.000 0 Single Point propamocarb CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2261602 RMSD=4.405e-09 Dipole=0.805209,-1.0091359,-0.0589172 Quadrupole=5.5972009,-4.1301669,-1.467034,4.3366887,-0.2718968,-1.3673791 PG=C01 [X(C9H20N2O2)] 0 -1.5411614055 -0.0464802666 -0.3715615988 0 -1.2356600383 2.0719744036 0.4006533843 0 2.4730051271 -0.9929037377 -0.1407925628 0 0.402028456 0.9703297443 -0.7785130418 0 2.4149849882 1.4145829621 0.6320776189 0 3.2554946988 0.192683672 0.2420023968 0 1.4779829996 1.9067246395 -0.4800329712 0 1.7544076492 -1.5732632912 0.9926713995 0 3.3196461076 -1.9918266358 -0.7865564316 0 -2.8849414496 -0.0263626591 0.1502637336 0 -3.5056904348 -1.3837535122 -0.1297644998 0 -0.8179419725 1.0953971841 -0.1913738997 0 -4.94499538 -1.4644537513 0.3876848924 0 1.8291545501 1.2208967791 1.5356253878 0 3.1101259961 2.2227068923 0.8864564265 0 3.9526285754 -0.0522193441 1.0659498342 0 3.8733034465 0.4637043327 -0.6209645858 0 1.0168335842 2.8523915035 -0.1943488638 0 2.0506122532 2.0787070795 -1.3980022042 0 0.7027259271 0.0327415307 -1.0199253476 0 1.1840787748 -2.4418224699 0.6565706755 0 1.0451390953 -0.8544782298 1.4041086294 0 2.4354944999 -1.8944272784 1.8012660539 0 4.1167595612 -2.3687390803 -0.1198255633 0 3.7911443364 -1.5627739258 -1.673891107 0 2.7114560466 -2.8423480788 -1.103300379 0 -3.4460984286 0.779760427 -0.3318291685 0 -2.8533702311 0.1888635009 1.2224509228 0 -3.4790941191 -1.5693725488 -1.2081560411 0 -2.8900874938 -2.1577956703 0.3399062134 0 -4.9886471629 -1.3018043055 1.4690608419 0 -5.5806684822 -0.7108448506 -0.0872383314 0 -5.3811154324 -2.4447391731 0.1811757875