Gaussian 09 GINC-KIMIK2191 EGARCIAP Opt freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 222.17729999999997 1 1 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4444;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7287,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8903,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9394;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4484,2.3873;.2067,-5.4543,-1.0613; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-77677.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/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 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4271 1.3965 1.0896 1.424 1.4195 1.3765 1.0829 1.3835 1.0863 1.4137 1.0847 1.409 1.0827 1.3412 1.4355 1.4348 1.3663 1.0864 1.3662 1.0828 1.4354 1.0817 1.4377 1.0818 1.3441 1.0951 1.095 1.0896 1.4358 1.4681 1.4679 1.0952 1.0941 1.0883 1.0946 1.0949 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4504 113.9857 114.5631 125.0289 117.5286 117.4146 120.9687 120.1485 118.7807 122.0543 118.9765 118.9473 120.4229 121.2424 118.3224 119.2193 119.6937 121.0842 119.8231 115.4539 124.7108 118.0865 125.4513 116.4334 122.372 118.5843 119.0166 121.7945 119.7149 118.3818 120.5724 119.1083 120.3193 121.1265 118.8127 120.0356 117.5403 121.3211 121.1261 110.0288 109.7863 110.8594 109.7849 110.8427 105.4432 120.8424 120.648 118.507 110.9348 110.7171 108.9469 109.1967 108.5411 108.4407 110.801 110.8005 109.0001 109.1635 108.4906 108.524 119.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 19.4735 -162.5017 -160.8887 17.1361 -169.4702 12.5588 10.8936 -167.0773 -179.4012 4.3171 2.572 -173.7097 178.2126 -0.0696 -3.6094 178.1084 0.0347 -178.6702 176.3662 -2.3386 1.9697 -178.6256 -179.7476 -0.3429 -1.7678 179.446 176.9743 -1.8119 0.7734 179.4401 -178.6228 0.0439 178.9817 0.2627 177.7197 -0.3653 -4.1261 177.7889 -178.8105 5.0447 3.1886 -172.9562 1.5515 -178.4771 179.6285 -0.4001 0.2719 -177.9041 176.4662 -1.7097 2.0251 -179.2523 -177.9459 0.7767 -2.9358 178.339 175.2181 -3.5072 179.3413 -1.2458 -1.9818 177.4311 60.9802 -61.5166 179.737 64.4647 -56.9399 -176.1098 -114.9605 123.6349 4.4651 -59.7213 61.6072 -179.0367 119.705 -118.9665 0.3896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 216 0.10000e-02 0.10000e-05 F 36 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= 0 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. NBasis= 306 RedAO= T EigKep= 4.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00153 0.01099 0.01215 0.01286 0.01618 0.01701 0.01759 0.01840 0.01884 0.01898 0.01962 0.01982 0.01999 0.02025 0.02067 0.02079 0.02101 0.02115 0.02152 0.02169 0.02177 0.02217 0.02229 0.02261 0.02486 0.02829 0.07202 0.07328 0.07384 0.07452 0.10134 0.10665 0.14319 0.15374 0.15939 0.15971 0.15988 0.15990 0.15994 0.15996 0.15999 0.16000 0.16003 0.16006 0.16018 0.16027 0.16076 0.16139 0.16197 0.16512 0.21854 0.22078 0.22761 0.22893 0.23267 0.23777 0.24077 0.24526 0.24956 0.25072 0.25929 0.29818 0.33404 0.34143 0.34206 0.34231 0.34266 0.34313 0.34433 0.34732 0.34855 0.34912 0.34986 0.35028 0.35122 0.35219 0.35256 0.35441 0.35658 0.35749 0.35845 0.35883 0.36476 0.37213 0.37850 0.38490 0.38928 0.40310 0.40443 0.40567 0.41739 0.44074 0.44605 0.46547 0.47097 0.48678 0.49504 0.51696 0.53960 0.56454 0.57241 -2.87557092e-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 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69388 2.64119 2.05923 2.69203 2.68344 2.59982 2.04648 2.61339 2.05295 2.67283 2.04965 2.66371 2.04610 2.53104 2.71136 2.71006 2.58288 2.05315 2.58250 2.04638 2.71166 2.04420 2.71586 2.04441 2.54182 2.06948 2.06939 2.05889 2.71300 2.77405 2.77369 2.06959 2.06840 2.05664 2.06916 2.06899 2.05652 2.29342 1.98987 1.99989 2.18149 2.05206 2.04912 2.11156 2.09590 2.07385 2.13032 2.07599 2.07647 2.10162 2.11763 2.06370 2.08071 2.08950 2.11293 2.09131 2.01432 2.17733 2.06253 2.18803 2.03211 2.13550 2.07052 2.07669 2.12598 2.08885 2.06643 2.10490 2.07858 2.09969 2.11406 2.07333 2.09546 2.05093 2.11754 2.11450 1.92143 1.91624 1.93425 1.91614 1.93428 1.83997 2.10853 2.10545 2.06918 1.93589 1.93382 1.90223 1.90570 1.89233 1.89290 1.93536 1.93332 1.90309 1.90497 1.89350 1.89267 2.08517 0.33656 -2.84022 -2.81029 0.29612 -2.94679 0.23062 0.20008 -2.90569 -3.13152 0.07665 0.04521 -3.02981 3.11019 -0.00056 -0.06387 3.10856 0.00072 -3.11696 3.07657 -0.04111 0.03535 -3.11658 -3.13710 -0.00584 -0.03089 3.13228 3.08751 -0.03250 0.01300 3.13087 -3.11811 -0.00024 3.12334 0.00453 3.10040 -0.00766 -0.07381 3.10131 -3.12237 0.08706 0.05448 -3.01927 0.03013 -3.11689 3.13808 -0.00894 0.00759 -3.10635 3.08219 -0.03175 0.03399 -3.12964 -3.10211 0.01745 -0.05280 3.11079 3.06080 -0.05880 -3.13541 -0.00066 -0.01666 3.11810 1.06597 -1.07273 3.13826 1.08859 -1.03092 -3.11248 -2.04630 2.11737 0.03581 -1.07201 1.04588 3.12740 2.06290 -2.10240 -0.02088 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -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 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-0.00099 -0.00105 2.69386 2.64122 2.05923 2.69204 2.68346 2.59983 2.04648 2.61339 2.05295 2.67283 2.04965 2.66371 2.04610 2.53105 2.71135 2.71004 2.58289 2.05315 2.58251 2.04638 2.71165 2.04420 2.71585 2.04441 2.54184 2.06947 2.06939 2.05888 2.71306 2.77403 2.77366 2.06961 2.06838 2.05664 2.06917 2.06899 2.05652 2.29339 1.98989 1.99989 2.18150 2.05207 2.04911 2.11155 2.09591 2.07384 2.13033 2.07599 2.07647 2.10162 2.11760 2.06372 2.08071 2.08949 2.11293 2.09131 2.01431 2.17734 2.06252 2.18803 2.03212 2.13549 2.07053 2.07669 2.12597 2.08886 2.06642 2.10490 2.07857 2.09970 2.11406 2.07331 2.09548 2.05093 2.11754 2.11450 1.92145 1.91625 1.93423 1.91616 1.93426 1.83995 2.10853 2.10545 2.06918 1.93592 1.93381 1.90223 1.90569 1.89237 1.89285 1.93539 1.93332 1.90309 1.90495 1.89353 1.89263 2.08517 0.33640 -2.84035 -2.81043 0.29600 -2.94671 0.23074 0.20014 -2.90559 -3.13145 0.07669 0.04525 -3.02980 3.11014 -0.00058 -0.06389 3.10856 0.00070 -3.11699 3.07658 -0.04112 0.03532 -3.11662 -3.13715 -0.00590 -0.03093 3.13226 3.08750 -0.03250 0.01306 3.13091 -3.11805 -0.00020 3.12328 0.00449 3.10041 -0.00768 -0.07384 3.10125 -3.12239 0.08708 0.05451 -3.01921 0.03011 -3.11694 3.13809 -0.00897 0.00762 -3.10627 3.08218 -0.03171 0.03407 -3.12960 -3.10200 0.01752 -0.05288 3.11074 3.06066 -0.05890 -3.13511 -0.00100 -0.01639 3.11772 1.06596 -1.07275 3.13825 1.08914 -1.03037 -3.11187 -2.04512 2.11855 0.03706 -1.07236 1.04552 3.12698 2.06191 -2.10339 -0.02193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001436 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4255 1.3977 1.0897 1.4246 1.42 1.3758 1.083 1.3829 1.0864 1.4144 1.0846 1.4096 1.0828 1.3394 1.4348 1.4341 1.3668 1.0865 1.3666 1.0829 1.435 1.0817 1.4372 1.0819 1.3451 1.0951 1.0951 1.0895 1.4357 1.468 1.4678 1.0952 1.0945 1.0883 1.095 1.0949 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4032 114.0109 114.5852 124.9904 117.5745 117.4061 120.9832 120.0864 118.8228 122.0582 118.9457 118.9729 120.4138 121.3311 118.2414 119.2161 119.7194 121.0618 119.8234 115.4118 124.7521 118.1743 125.3651 116.4311 122.3552 118.6319 118.9856 121.8095 119.6821 118.3977 120.6019 119.0939 120.3034 121.1269 118.7929 120.0611 117.5095 121.326 121.1522 110.0899 109.7922 110.8242 109.7868 110.826 105.4227 120.8099 120.6335 118.5555 110.9184 110.7995 108.99 109.1884 108.4223 108.4552 110.8877 110.7713 109.0388 109.1468 108.4898 108.4422 119.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 19.2836 -162.7324 -161.0176 16.9664 -168.8387 13.2134 11.4639 -166.484 -179.4228 4.3915 2.5901 -173.5956 178.2008 -0.0321 -3.6596 178.1075 0.0412 -178.5885 176.2742 -2.3555 2.0252 -178.5671 -179.7423 -0.3347 -1.77 179.4664 176.9014 -1.8622 0.7448 179.3856 -178.6546 -0.0138 178.954 0.2595 177.6397 -0.4391 -4.229 177.6921 -178.8984 4.9883 3.1217 -172.9916 1.7264 -178.5845 179.7987 -0.5122 0.4349 -177.9807 176.5963 -1.8193 1.9475 -179.3151 -177.7378 0.9996 -3.0251 178.2352 175.3707 -3.3691 -179.6459 -0.0378 -0.9544 178.6537 61.0755 -61.4631 179.809 62.3715 -59.0674 -178.332 -117.2446 121.3164 2.0518 -61.4216 59.9246 179.1867 118.1952 -120.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0298813636 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0702,-.3967,1.3012;.0286,-1.6703,.665;.5093,-1.8882,-.6575;-.3433,-2.8123,1.4217;.5575,-3.155,-1.194;.9005,-1.0614,-1.2372;-.3186,-4.0879,.8863;-.6841,-2.6779,2.4443;.1274,-4.2695,-.4378;.9427,-3.3287,-2.193;-.6316,-4.9295,1.4911;-.0993,.898,.7786;.0253,1.9985,1.6918;-.2858,1.2333,-.604;.0537,3.2983,1.2716;.1311,1.7849,2.7517;-.2778,2.5287,-1.0379;-.5,.4514,-1.3217;-.0751,3.6181,-.1218;-.4572,2.7286,-2.0858;-.1879,-6.6449,-.3624;-1.2424,-6.5949,-.0716;.438,-6.803,.5221;-.0343,4.8903,-.5534;-.1527,5.2045,-1.9825;.1171,5.9985,.3973;-1.1379,4.9181,-2.3658;.6213,4.6878,-2.5578;-.7081,6.0093,1.1164;1.0651,5.919,.9393;.1743,4.0855,2.0036;-.0387,-7.4597,-1.0702;.1099,6.9387,-.1505;-.0261,6.2766,-2.1203;-.1403,-.4483,2.3873;.2067,-5.4543,-1.0613; 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4.671615 13.583226 13.605811 13.755004 2.093033 2.538008 1.088263 3.280697 3.308176 1.771731 1.771129 3.575554 14.418856 0.000000 7.503709 8.423549 8.314656 9.761748 9.495421 7.452968 10.795853 10.073882 10.680433 9.656539 11.788964 6.113374 5.733097 5.274933 4.516391 6.630928 3.910323 5.900336 3.328014 3.573887 13.039701 13.087128 13.353713 2.092636 1.088328 2.537424 1.771219 1.771071 3.293476 3.295175 4.675661 13.771976 2.082547 0.000000 1.089697 2.117501 3.429828 2.561346 4.542110 3.819067 3.940093 2.295244 4.758911 5.517629 4.596103 2.099566 2.553068 3.433826 3.918276 2.285136 4.541023 3.830324 4.781665 5.495533 6.780359 6.714582 6.649552 6.100089 7.147536 6.756666 7.214490 7.197718 6.630354 6.626523 4.565713 7.818139 7.819929 8.101305 0.000000 5.585621 4.161060 3.599216 3.665488 2.328153 4.449109 2.435806 4.558806 1.339367 2.515512 2.737177 6.616794 7.942718 6.715917 9.053397 8.180321 7.991356 5.948264 9.118279 8.265809 1.435656 2.092427 2.092414 10.352821 10.698127 11.535828 10.511241 10.274963 11.721145 11.544896 10.014304 2.019925 12.415018 11.777994 6.086334 0.000000 1.5992593 0.1368880 0.1274373 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 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. NBasis= 306 RedAO= T EigKep= 4.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 -2.52221853e-01 1.77987898e+00 3.12030263e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 7 6 6 1 1 1 1 1 1 1 1 1 8 0.000021471 -0.001115544 -0.000352457 0.000004848 0.000795738 0.000460375 -0.000057788 -0.000534001 -0.000347624 0.000077504 -0.000497323 -0.000041960 0.000097409 0.000661666 -0.000155914 0.000061394 0.000020333 0.000035998 -0.000099740 0.000427241 0.000393085 -0.000013739 0.000027775 0.000031902 0.000074087 -0.001184839 -0.000572845 -0.000015772 -0.000113359 0.000077933 -0.000046639 -0.000010919 0.000003525 0.000029301 0.000680093 -0.000134125 0.000006693 -0.000359272 -0.000280725 0.000043176 -0.000155098 0.000382693 -0.000035545 0.000169614 -0.000304323 0.000015121 0.000035766 0.000073125 0.000079266 0.000281528 0.000180406 -0.000033942 -0.000061033 0.000014750 -0.000045879 -0.000597773 0.000223773 -0.000014299 -0.000000019 -0.000032249 0.000058004 -0.000024319 -0.000128869 -0.000074657 0.000025648 -0.000076671 0.000103205 -0.000007418 0.000003142 0.000052061 0.000502293 -0.000156804 -0.000018718 -0.000060768 0.000164790 -0.000004816 -0.000138259 -0.000080265 -0.000079616 0.000026466 -0.000071568 0.000063408 0.000060297 -0.000071610 -0.000042733 0.000030928 0.000065087 0.000091487 0.000019879 0.000023697 -0.000033374 0.000069679 -0.000008262 0.000006906 0.000063842 0.000009545 -0.000008866 0.000043135 0.000054770 0.000014475 0.000064426 -0.000088856 -0.000142938 -0.000085313 0.000044764 -0.000130753 0.000938909 0.000661763 0.001184839 0.000285509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.366023252481 -750.366029011011 -0.000005758531 -750.366029072720 -0.000000061709 -750.366029072226 0.000000000494 -750.366029075095 -0.000000002869 -750.366029075199 -0.000000000105 -750.366029075189 0.000000000010 -750.366029075 7 7.430368731736e+02 -4.076270888229e+03 1.406106265693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1118184364. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 4399209553 LenX= 4399209553 LenY= 4399115476 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT11364.100S 2024-07-12T08:58:39.000 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 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.248288 0.164787 -0.172542 -0.173811 -0.177732 0.176141 -0.194663 0.178946 0.403629 0.176659 0.180285 0.179018 -0.169692 -0.173135 -0.184100 0.181567 -0.183202 0.181696 0.399161 0.181053 -0.240215 0.182853 0.183383 -0.452932 -0.337138 -0.337063 0.199163 0.198992 0.199066 0.199197 0.180207 0.197962 0.197944 0.198114 0.191907 -0.487213 1.00000 -10.26336 -10.25148 -10.25123 -10.24471 -10.24401 -10.24389 -10.24224 -10.24126 -10.23842 -10.23440 -10.23207 -10.22850 -10.22669 -1.10987 -1.00898 -0.90828 -0.89201 -0.83581 -0.80195 -0.79850 -0.78915 -0.76279 -0.75473 -0.72521 -0.67618 -0.65897 -0.64490 -0.62872 -0.60770 -0.57262 -0.56666 -0.54090 -0.53657 -0.51554 -0.50822 -0.49987 -0.49955 -0.48309 -0.48146 -0.46992 -0.46396 -0.45591 -0.44943 -0.44512 -0.43822 -0.42804 -0.42434 -0.41798 -0.41381 -0.41141 -0.39294 -0.37621 -0.37510 -0.36116 -0.34658 -0.30299 -0.29662 -0.28866 -0.24206 -0.14021 -0.04261 -0.04022 -0.03825 0.01947 0.06024 0.06828 0.07525 0.07942 0.08865 0.09468 0.10471 0.10794 0.11905 0.12172 0.13109 0.13184 0.13855 0.14187 0.14405 0.14472 0.15000 0.15198 0.16465 0.16503 0.18299 0.19589 0.21302 0.21324 0.22055 0.23693 0.25865 0.27662 0.28457 0.28705 0.30452 0.32291 0.34452 0.36184 0.37771 0.42558 0.43847 0.45641 0.46352 0.46997 0.47203 0.48485 0.48920 0.49280 0.49984 0.51143 0.51753 0.52405 0.52545 0.52981 0.53711 0.54480 0.54807 0.55063 0.55791 0.55961 0.56584 0.57096 0.57453 0.59013 0.59805 0.60668 0.62210 0.63461 0.64306 0.65732 0.66087 0.67478 0.70100 0.70370 0.71455 0.74203 0.75077 0.76521 0.77135 0.78983 0.79391 0.79729 0.80007 0.81773 0.82550 0.82820 0.83964 0.84119 0.84255 0.85101 0.85986 0.86576 0.88304 0.88921 0.89885 0.90989 0.91408 0.91741 0.92334 0.93013 0.93632 0.94315 0.96395 0.96545 0.97020 0.99327 1.00755 1.01430 1.02834 1.05501 1.06164 1.08319 1.10001 1.13065 1.13587 1.14471 1.15563 1.17596 1.20167 1.22162 1.22529 1.25469 1.28376 1.29731 1.32689 1.33079 1.33875 1.35769 1.36542 1.38008 1.39103 1.40515 1.41424 1.42190 1.42573 1.44235 1.45081 1.46710 1.47179 1.48513 1.49699 1.55416 1.57345 1.61265 1.65545 1.69918 1.72636 1.74026 1.77267 1.79650 1.80583 1.81342 1.82219 1.83677 1.84424 1.86021 1.86698 1.86987 1.88022 1.91437 1.92245 1.92950 1.94007 1.94550 1.96380 1.97614 1.98300 2.01037 2.02709 2.02732 2.05972 2.06526 2.06800 2.07353 2.09174 2.11094 2.11533 2.11858 2.12286 2.16299 2.17340 2.18111 2.19941 2.22145 2.25244 2.25666 2.27997 2.28113 2.29018 2.29747 2.30703 2.32195 2.32875 2.35193 2.39055 2.46964 2.47396 2.50394 2.51004 2.51419 2.52442 2.55322 2.59179 2.60073 2.61452 2.62224 2.64363 2.65867 2.68737 2.73320 2.76364 2.77830 2.80479 2.84314 2.86917 2.89314 2.94035 2.95172 3.08567 3.15468 3.21581 3.36329 3.38629 3.98110 3.99999 4.03137 4.05174 4.07782 4.08251 4.09916 4.14649 4.20257 4.24077 4.27523 4.28798 4.30065 4.32655 4.40196 4.49551 4.67485 4.75529 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 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.247821 0.164930 -0.172310 -0.173314 -0.177651 0.176477 -0.194705 0.179167 0.403793 0.176836 0.180472 0.178231 -0.169788 -0.173666 -0.184286 0.181306 -0.183372 0.181610 0.399014 0.180702 -0.240366 0.183186 0.183677 -0.453212 -0.337040 -0.336912 0.198797 0.198725 0.198717 0.198926 0.179962 0.198254 0.197744 0.197971 0.191988 -0.486042 1.00000 -2.51894421e-01 1.71882819e+00 3.08947131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6403 4.3688 0.7853 4.4848 -106.3447 11.9836 -85.2303 3.9063 -1.0660 -10.7489 -46.4809 71.8474 -25.3665 3.9063 -1.0660 -10.7489 5.9476 54.0173 5.7036 -18.9265 -3.9423 -3.8787 -0.1257 27.5321 -13.7442 11.1052 -177.5423 -5029.1972 -810.4043 30.7852 24.0444 184.1654 -208.2664 13.4641 -5.3991 -1632.2252 -180.2206 -1534.3149 12.5060 13.4616 8.1151 0 -750.3660291 3.476E-9 5.692E-6 -34.5574223,53.4167723,-18.85935,2.9042505,-0.7925314,-7.9915165 C01 [X(C16H18N1O1)] -0.2192285 1.7150049 0.3335525 -0.000002783 -0.000015505 -0.000000721 0.000004743 0.000016163 0.000001255 -0.000002425 0.000004049 0.000000284 -0.000000044 -0.000006760 0.000000303 -0.000000363 -0.000007795 -0.000002415 -0.000000820 -0.000001097 -0.000002243 -0.000002955 -0.000001672 0.000000917 -0.000000928 -0.000000614 -0.000001281 -0.000003457 0.000005936 0.000001330 -0.000001888 0.000003270 -0.000001226 0.000000230 0.000001081 -0.000001096 0.000001462 0.000011081 -0.000008961 0.000000681 -0.000006183 0.000001266 0.000001292 -0.000006588 0.000009048 0.000001317 0.000003741 -0.000003789 0.000001341 -0.000000170 0.000001269 0.000001088 0.000009517 0.000003022 0.000000081 0.000001512 -0.000001740 0.000001349 -0.000013801 0.000004684 0.000000446 -0.000000242 0.000000168 -0.000010379 -0.000023061 0.000014753 0.000000227 0.000002039 -0.000004890 -0.000001598 0.000001307 -0.000005317 0.000009673 0.000012578 -0.000004923 -0.000002537 -0.000000770 0.000009068 -0.000007492 -0.000006550 -0.000003727 -0.000001102 0.000000266 0.000001137 -0.000000483 0.000001536 0.000000552 0.000002304 0.000002135 0.000002891 0.000002707 -0.000000963 0.000004469 0.000001279 -0.000001172 0.000002658 -0.000002473 0.000002584 -0.000003555 0.000003843 0.000000593 0.000002382 0.000005400 0.000000177 0.000002029 -0.000002119 0.000001157 -0.000000225 0.000004380 0.000012220 -0.000017377 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0867,-.3979,1.3057;.0191,-1.6694,.6699;.5102,-1.8844,-.6499;-.3551,-2.8138,1.4226;.5656,-3.1495,-1.1876;.9047,-1.0553,-1.2242;-.3238,-4.0879,.8857;-.7036,-2.6812,2.443;.1326,-4.2666,-.4359;.9595,-3.3224,-2.1833;-.6396,-4.9315,1.4866;-.111,.898,.7826;.0175,1.9989,1.6938;-.2966,1.2318,-.5997;.0521,3.2982,1.2709;.1214,1.7874,2.7544;-.2859,2.5269,-1.0357;-.513,.449,-1.316;-.0774,3.6167,-.1222;-.4637,2.7252,-2.0843;-.175,-6.6432,-.3692;-1.2325,-6.5987,-.088;.4443,-6.8017,.5198;-.0318,4.8891,-.5558;-.1732,5.2026,-1.9829;.1524,5.9957,.3907;-1.1548,4.8917,-2.3562;.6077,4.7078,-2.5689;-.6723,6.0355,1.1099;1.0973,5.8892,.9334;.1736,4.0862,2.002;-.0159,-7.4544,-1.079;.1756,6.9339,-.1601;-.0779,6.278,-2.1204;-.1668,-.4502,2.3912;.2201,-5.4484,-1.0602; Gaussian 09 GINC-KIMIK2191 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 0 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.0867,-.3979,1.3057;.0191,-1.6694,.6699;.5102,-1.8844,-.6499;-.3551,-2.8138,1.4226;.5656,-3.1495,-1.1876;.9047,-1.0553,-1.2242;-.3238,-4.0879,.8857;-.7036,-2.6812,2.443;.1326,-4.2666,-.4359;.9595,-3.3224,-2.1833;-.6396,-4.9315,1.4866;-.111,.898,.7826;.0175,1.9989,1.6938;-.2966,1.2318,-.5997;.0521,3.2982,1.2709;.1214,1.7874,2.7544;-.2859,2.5269,-1.0357;-.513,.449,-1.316;-.0774,3.6167,-.1222;-.4637,2.7252,-2.0843;-.175,-6.6432,-.3692;-1.2325,-6.5987,-.088;.4443,-6.8017,.5198;-.0318,4.8891,-.5558;-.1732,5.2026,-1.9829;.1524,5.9957,.3907;-1.1548,4.8917,-2.3562;.6077,4.7078,-2.5689;-.6723,6.0355,1.1099;1.0973,5.8892,.9334;.1736,4.0862,2.002;-.0159,-7.4544,-1.079;.1756,6.9339,-.1601;-.0779,6.278,-2.1204;-.1668,-.4502,2.3912;.22,-5.4484,-1.0602; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 2 0 0 1 1 1 1 1 1 1 1 1 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-77678.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 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 24 24 25 25 25 26 26 26 2 12 35 3 4 5 6 7 8 9 10 9 11 36 13 14 15 16 17 18 19 31 19 20 24 22 23 32 36 25 26 27 28 34 29 30 33 1.4255 1.3977 1.0897 1.4246 1.42 1.3758 1.083 1.3829 1.0864 1.4144 1.0846 1.4096 1.0828 1.3394 1.4348 1.4341 1.3668 1.0865 1.3666 1.0829 1.435 1.0817 1.4372 1.0819 1.3451 1.0951 1.0951 1.0895 1.4357 1.468 1.4678 1.0952 1.0945 1.0883 1.095 1.0949 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 32 19 19 25 24 24 24 27 27 28 24 24 24 29 29 30 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 12 35 35 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 36 36 13 14 14 15 16 16 17 18 18 19 31 31 19 20 20 17 24 24 23 32 36 32 36 36 25 26 26 27 28 34 28 34 34 29 30 33 30 33 33 21 131.4032 114.0109 114.5852 124.9904 117.5745 117.4061 120.9832 120.0864 118.8228 122.0582 118.9457 118.9729 120.4138 121.3311 118.2414 119.2161 119.7194 121.0618 119.8234 115.4118 124.7521 118.1743 125.3651 116.4311 122.3552 118.6319 118.9856 121.8095 119.6821 118.3977 120.6019 119.0939 120.3034 121.1269 118.7929 120.0611 117.5095 121.326 121.1522 110.0899 109.7922 110.8242 109.7868 110.826 105.4227 120.8099 120.6335 118.5555 110.9184 110.7995 108.99 109.1884 108.4223 108.4552 110.8877 110.7713 109.0388 109.1468 108.4898 108.4422 119.4717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 35 35 2 2 35 35 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 31 31 14 14 20 20 15 15 17 17 22 23 32 19 19 19 26 26 26 19 19 19 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 36 36 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 36 36 36 25 25 25 25 25 25 26 26 26 26 26 26 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 36 7 36 5 36 5 36 21 21 15 16 15 16 17 18 17 18 19 31 19 31 19 20 19 20 17 24 17 24 15 24 15 24 25 26 25 26 9 9 9 27 28 34 27 28 34 29 30 33 29 30 33 19.2836 -162.7324 -161.0176 16.9664 -168.8387 13.2134 11.4639 -166.484 -179.4228 4.3915 2.5901 -173.5956 178.2008 -0.0321 -3.6596 178.1075 0.0412 -178.5885 176.2742 -2.3555 2.0252 -178.5671 -179.7423 -0.3347 -1.77 179.4664 176.9014 -1.8622 0.7448 179.3856 -178.6546 -0.0138 178.954 0.2595 177.6397 -0.4391 -4.229 177.6921 -178.8984 4.9883 3.1217 -172.9916 1.7264 -178.5845 179.7987 -0.5122 0.4349 -177.9807 176.5963 -1.8193 1.9475 -179.3151 -177.7378 0.9996 -3.0251 178.2352 175.3707 -3.3691 -179.6459 -0.0378 -0.9544 178.6537 61.0755 -61.4631 179.809 62.3715 -59.0674 -178.332 -117.2446 121.3164 2.0518 -61.4216 59.9246 179.1867 118.1952 -120.4586 -1.1965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00127 0.00147 0.00555 0.00745 0.00921 0.01065 0.01272 0.01293 0.01439 0.01556 0.01790 0.01809 0.01960 0.02066 0.02078 0.02082 0.02232 0.02344 0.02389 0.02461 0.02566 0.02671 0.02799 0.02944 0.03008 0.03100 0.03477 0.06366 0.06378 0.06425 0.06494 0.08882 0.08939 0.11414 0.11900 0.12141 0.12212 0.12290 0.12511 0.12833 0.12999 0.13159 0.13242 0.13364 0.14414 0.16235 0.16901 0.17406 0.17612 0.18278 0.18528 0.18617 0.18817 0.18994 0.19081 0.19537 0.19744 0.20381 0.20683 0.21097 0.22004 0.25494 0.28225 0.28750 0.31649 0.32699 0.33334 0.33406 0.33742 0.33815 0.33871 0.34044 0.34276 0.34965 0.35089 0.35397 0.35754 0.35945 0.36041 0.36088 0.36302 0.36330 0.36816 0.36868 0.37046 0.37179 0.37328 0.37932 0.38760 0.38878 0.40596 0.42033 0.43750 0.44763 0.45896 0.46319 0.52307 0.53439 0.54979 0.55528 0.57070 0.59672 Angle between quadratic step and forces= 75.59 degrees. 1 2 0.00049878 0.00000018 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.69388 2.64119 2.05923 2.69203 2.68344 2.59982 2.04648 2.61339 2.05295 2.67283 2.04965 2.66371 2.04610 2.53104 2.71136 2.71006 2.58288 2.05315 2.58250 2.04638 2.71166 2.04420 2.71586 2.04441 2.54182 2.06948 2.06939 2.05889 2.71300 2.77405 2.77369 2.06959 2.06840 2.05664 2.06916 2.06899 2.05652 2.29342 1.98987 1.99989 2.18149 2.05206 2.04912 2.11156 2.09590 2.07385 2.13032 2.07599 2.07647 2.10162 2.11763 2.06370 2.08071 2.08950 2.11293 2.09131 2.01432 2.17733 2.06253 2.18803 2.03211 2.13550 2.07052 2.07669 2.12598 2.08885 2.06643 2.10490 2.07858 2.09969 2.11406 2.07333 2.09546 2.05093 2.11754 2.11450 1.92143 1.91624 1.93425 1.91614 1.93428 1.83997 2.10853 2.10545 2.06918 1.93589 1.93382 1.90223 1.90570 1.89233 1.89290 1.93536 1.93332 1.90309 1.90497 1.89350 1.89267 2.08517 0.33656 -2.84022 -2.81029 0.29612 -2.94679 0.23062 0.20008 -2.90569 -3.13152 0.07665 0.04521 -3.02981 3.11019 -0.00056 -0.06387 3.10856 0.00072 -3.11696 3.07657 -0.04111 0.03535 -3.11658 -3.13710 -0.00584 -0.03089 3.13228 3.08751 -0.03250 0.01300 3.13087 -3.11811 -0.00024 3.12334 0.00453 3.10040 -0.00766 -0.07381 3.10131 -3.12237 0.08706 0.05448 -3.01927 0.03013 -3.11689 3.13808 -0.00894 0.00759 -3.10635 3.08219 -0.03175 0.03399 -3.12964 -3.10211 0.01745 -0.05280 3.11079 3.06080 -0.05880 -3.13541 -0.00066 -0.01666 3.11810 1.06597 -1.07273 3.13826 1.08859 -1.03092 -3.11248 -2.04630 2.11737 0.03581 -1.07201 1.04588 3.12740 2.06290 -2.10240 -0.02088 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00009 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00007 -0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00005 -0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00045 -0.00037 -0.00042 -0.00035 -0.00006 -0.00004 -0.00009 -0.00006 0.00007 0.00004 0.00000 -0.00004 -0.00004 -0.00005 0.00003 0.00002 -0.00002 -0.00005 0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00006 -0.00012 -0.00001 -0.00007 0.00002 0.00005 0.00001 0.00003 0.00010 0.00007 0.00016 0.00013 -0.00009 -0.00005 -0.00011 -0.00008 0.00045 -0.00034 0.00042 -0.00037 -0.00002 -0.00003 -0.00003 0.00056 0.00055 0.00064 0.00133 0.00133 0.00141 -0.00057 -0.00057 -0.00064 -0.00134 -0.00135 -0.00142 -0.00004 0.00004 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00009 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00007 -0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00005 -0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00045 -0.00037 -0.00042 -0.00035 -0.00006 -0.00004 -0.00009 -0.00006 0.00007 0.00004 0.00000 -0.00004 -0.00004 -0.00005 0.00003 0.00002 -0.00002 -0.00005 0.00002 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00006 -0.00012 -0.00001 -0.00007 0.00002 0.00005 0.00001 0.00003 0.00010 0.00007 0.00016 0.00013 -0.00009 -0.00005 -0.00011 -0.00008 0.00045 -0.00034 0.00042 -0.00037 -0.00002 -0.00003 -0.00003 0.00056 0.00055 0.00064 0.00133 0.00133 0.00141 -0.00057 -0.00057 -0.00064 -0.00134 -0.00135 -0.00142 2.69384 2.64122 2.05923 2.69204 2.68348 2.59982 2.04647 2.61338 2.05295 2.67284 2.04964 2.66371 2.04610 2.53104 2.71135 2.71003 2.58289 2.05316 2.58251 2.04637 2.71165 2.04420 2.71584 2.04442 2.54185 2.06946 2.06938 2.05888 2.71309 2.77402 2.77366 2.06961 2.06838 2.05664 2.06917 2.06899 2.05652 2.29350 1.98985 1.99983 2.18157 2.05202 2.04909 2.11156 2.09594 2.07381 2.13035 2.07598 2.07646 2.10163 2.11760 2.06372 2.08071 2.08949 2.11294 2.09131 2.01431 2.17735 2.06248 2.18808 2.03211 2.13550 2.07053 2.07668 2.12597 2.08888 2.06640 2.10489 2.07857 2.09971 2.11407 2.07331 2.09548 2.05093 2.11754 2.11450 1.92148 1.91626 1.93421 1.91617 1.93425 1.83994 2.10853 2.10545 2.06918 1.93592 1.93381 1.90223 1.90569 1.89238 1.89283 1.93540 1.93331 1.90309 1.90495 1.89354 1.89262 2.08516 0.33612 -2.84059 -2.81071 0.29577 -2.94685 0.23058 0.19999 -2.90575 -3.13144 0.07668 0.04521 -3.02985 3.11015 -0.00061 -0.06384 3.10858 0.00070 -3.11700 3.07659 -0.04112 0.03530 -3.11664 -3.13713 -0.00588 -0.03090 3.13227 3.08754 -0.03248 0.01304 3.13091 -3.11807 -0.00020 3.12334 0.00453 3.10042 -0.00770 -0.07382 3.10126 -3.12237 0.08708 0.05451 -3.01923 0.03007 -3.11700 3.13807 -0.00901 0.00761 -3.10630 3.08219 -0.03172 0.03409 -3.12957 -3.10195 0.01758 -0.05288 3.11074 3.06068 -0.05888 -3.13496 -0.00100 -0.01624 3.11772 1.06595 -1.07277 3.13823 1.08914 -1.03037 -3.11184 -2.04497 2.11870 0.03723 -1.07258 1.04531 3.12675 2.06155 -2.10375 -0.02230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002120 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.652624e-08 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0298933707 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.425542 0.000000 2.527961 1.424559 0.000000 2.433664 1.420017 2.430653 0.000000 3.770124 2.437195 1.375766 2.788138 0.000000 2.795610 2.179199 1.082951 3.418351 2.121809 0.000000 3.721470 2.452284 2.812377 1.382947 2.443458 3.893313 0.000000 2.624415 2.165620 3.416771 1.086376 3.874475 4.321835 2.132668 0.000000 4.248365 2.825140 2.421455 2.408824 1.414403 3.395611 1.409573 3.391278 0.000000 4.671260 3.428943 2.149645 3.871618 1.084626 2.462249 3.413484 4.957782 2.151461 0.000000 4.570834 3.426732 3.895079 2.137653 3.432103 4.975749 1.082751 2.445988 2.175819 4.314426 0.000000 1.397656 2.573131 3.190598 3.774512 4.552164 2.978999 4.991546 3.989791 5.312017 5.268268 5.895614 0.000000 2.430173 3.808451 4.562418 4.834720 5.925289 4.316239 6.149688 4.794158 6.618554 6.650974 6.964543 1.434791 0.000000 2.516009 3.182483 3.219352 4.523291 4.503898 2.657841 5.523283 4.973395 5.517578 4.982623 6.515864 1.434102 2.438661 0.000000 3.698776 5.003856 5.546038 6.127420 6.919601 5.089732 7.405677 6.139792 7.755366 7.522447 8.261500 2.454745 1.366801 2.809036 0.000000 2.630116 4.037957 5.022265 4.813771 6.333295 4.952193 6.181431 4.554762 6.843228 7.155011 6.879720 2.175553 1.086482 3.425411 2.118449 0.000000 3.751822 4.539920 4.499158 5.879775 5.741969 3.779618 6.888369 6.276934 6.832802 6.089559 7.881327 2.447507 2.796607 1.366598 2.455536 3.883012 0.000000 2.787849 2.952000 2.633539 4.262724 3.758912 2.069181 5.046488 4.895297 4.840305 4.140566 6.067973 2.183425 3.426684 1.082896 3.889619 4.331501 2.109001 0.000000 4.260906 5.345912 5.557478 6.619277 6.879677 4.899632 7.774151 6.828973 7.892322 7.312606 8.716393 2.865473 2.433948 2.442052 1.434951 3.414766 1.437172 3.413043 0.000000 4.624665 5.208718 4.924881 6.556744 6.031255 4.111541 7.433658 7.055659 7.208223 6.213626 8.450283 3.417916 3.877215 2.112391 3.442634 4.963329 1.081857 2.402876 2.189422 0.000000 6.466636 5.084919 4.816058 4.231667 3.663871 5.755096 2.850676 4.887281 2.397309 3.950378 2.567036 7.628921 8.886971 7.879288 10.078295 8.995568 9.194963 7.163082 10.263284 9.528457 0.000000 6.457955 5.141867 5.057381 4.168502 4.042138 6.048747 2.842077 4.693835 2.724479 4.464183 2.368566 7.629918 8.868737 7.902764 10.071926 8.957588 9.223366 7.189935 10.280470 9.566124 1.095121 0.000000 6.473650 5.152060 5.054903 4.166145 4.033381 6.022789 2.843980 4.689841 2.727082 4.435929 2.367878 7.724126 8.888731 8.144850 10.135289 8.880870 9.485527 7.540478 10.451110 9.918015 1.095077 1.795090 0.000000 5.605371 6.672210 6.795802 7.959521 8.085513 6.054730 9.096730 8.170261 9.157985 8.429724 10.049147 4.210296 3.662879 3.667143 2.423894 4.538907 2.423782 4.530324 1.345072 2.684226 11.534682 11.559808 11.749781 0.000000 6.495233 7.368772 7.243629 8.711747 8.422414 6.395285 9.724531 9.056725 9.599676 8.602312 10.721753 5.116838 4.880450 4.206683 3.776973 5.847480 2.840663 4.812202 2.446794 2.496453 11.955228 11.999309 12.277955 1.467964 0.000000 6.463070 7.671257 7.956527 8.884226 9.289582 7.272563 10.106957 8.957214 10.295539 9.700700 11.010501 5.119471 4.206007 4.886396 2.839252 4.826725 3.776092 5.841308 2.444487 4.147399 12.665900 12.679263 12.801287 1.467772 2.523716 0.000000 6.521445 7.319991 7.183232 8.619363 8.305795 6.394507 9.582988 8.976815 9.445595 8.483597 10.560645 5.185647 5.113181 4.149268 4.141470 6.114165 2.844411 4.607728 2.788712 2.290214 11.745673 11.712326 12.147531 2.121875 1.095181 3.236171 0.000000 6.446899 7.176677 6.866548 8.569391 7.977959 5.925397 9.495661 9.024164 9.236687 8.047201 10.531834 5.124829 5.084997 4.096144 4.127961 6.091209 2.811670 4.578593 2.765187 2.305130 11.588651 11.720839 11.917852 2.119921 1.094548 3.259598 1.784781 0.000000 6.462944 7.748348 8.198818 8.860560 9.548624 7.629876 10.131932 8.818090 10.448520 10.053808 10.973552 5.178444 4.136578 5.112691 2.836175 4.623929 4.130765 6.092564 2.779001 4.604815 12.774378 12.703194 12.899150 2.121151 3.241663 1.094951 3.681674 4.115160 0.000000 6.408389 7.639626 7.954914 8.836956 9.299480 7.274531 10.077959 8.886691 10.293042 9.725592 10.973181 5.137583 4.108395 5.097539 2.814229 4.592724 4.134684 6.103175 2.767454 4.642638 12.663989 12.744327 12.714374 2.119645 3.254352 1.094863 4.109540 3.728461 1.784389 0.000000 4.545211 5.909686 6.541681 6.944439 7.917228 6.113716 8.264948 6.838180 8.701380 8.545254 9.068924 3.425230 2.115693 3.890665 1.081742 2.419309 3.445291 4.970846 2.189911 4.353842 10.993777 10.977724 10.991561 2.688763 4.152896 2.498570 4.626787 4.633330 2.304672 2.290403 0.000000 7.448895 6.043678 5.611192 5.282746 4.345303 6.466577 3.909944 5.971635 3.255349 4.386802 3.651814 8.557846 9.851550 8.703907 11.006521 10.006219 9.985040 7.922546 11.112469 10.238902 1.089517 1.787278 1.787182 12.354561 12.690224 13.531132 12.464080 12.268991 13.682076 13.540312 11.946215 0.000000 7.481455 8.644632 8.838237 9.889652 10.143149 8.092683 11.082609 9.999942 11.204009 10.483315 12.006848 6.115803 5.274154 5.738485 3.909215 5.914728 4.516749 6.622990 3.327095 4.671615 13.583226 13.605811 13.755004 2.093033 2.538008 1.088263 3.280697 3.308176 1.771731 1.771129 3.575554 14.418856 0.000000 7.503709 8.423549 8.314656 9.761748 9.495421 7.452968 10.795853 10.073882 10.680433 9.656539 11.788964 6.113374 5.733097 5.274933 4.516391 6.630928 3.910323 5.900336 3.328014 3.573887 13.039701 13.087128 13.353713 2.092636 1.088328 2.537424 1.771219 1.771071 3.293476 3.295175 4.675661 13.771976 2.082547 0.000000 1.089697 2.117501 3.429828 2.561346 4.542110 3.819067 3.940093 2.295244 4.758911 5.517629 4.596103 2.099566 2.553068 3.433826 3.918276 2.285136 4.541023 3.830324 4.781665 5.495533 6.780359 6.714582 6.649552 6.100089 7.147536 6.756666 7.214490 7.197718 6.630354 6.626523 4.565713 7.818139 7.819929 8.101305 0.000000 5.585621 4.161060 3.599216 3.665488 2.328153 4.449109 2.435806 4.558806 1.339367 2.515512 2.737177 6.616794 7.942718 6.715917 9.053397 8.180321 7.991356 5.948264 9.118279 8.265809 1.435656 2.092427 2.092414 10.352821 10.698127 11.535828 10.511241 10.274963 11.721145 11.544896 10.014304 2.019925 12.415018 11.777994 6.086334 0.000000 1.5992593 0.1368880 0.1274373 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. NBasis= 306 RedAO= T EigKep= 4.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -750.366029075211 -750.366029075 1 7.430368714732e+02 -4.076270888647e+03 1.406106267812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1118184364. IVT= 556390 IEndB= 556390 NGot= 5502926848 MDV= 4399209553 LenX= 4399209553 LenY= 4399115476 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502926178 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1119693560. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.77D+03 4.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.14D+02 3.40D+00. 108 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.68D+00 1.88D-01. 108 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.02D-03 5.09D-03. 108 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.74D-06 1.78D-04. 75 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 4.53D-09 4.65D-06. 6 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.22D-12 1.39D-07. 2 vectors produced by pass 7 Test12= 1.55D-14 1.00D-09 XBig12= 3.14D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 623 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.807 1.045 739.236 -11.420 -19.636 212.282 125.948 0.029 906.140 -18.309 -30.643 288.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3012.700S 2024-07-12T09:00:47.000 -10.26336 -10.25148 -10.25123 -10.24471 -10.24401 -10.24389 -10.24224 -10.24126 -10.23842 -10.23440 -10.23207 -10.22850 -10.22669 -1.10987 -1.00898 -0.90828 -0.89201 -0.83581 -0.80195 -0.79850 -0.78915 -0.76279 -0.75473 -0.72521 -0.67618 -0.65897 -0.64490 -0.62872 -0.60770 -0.57262 -0.56666 -0.54090 -0.53657 -0.51554 -0.50822 -0.49987 -0.49955 -0.48309 -0.48146 -0.46992 -0.46396 -0.45591 -0.44943 -0.44512 -0.43822 -0.42804 -0.42434 -0.41798 -0.41381 -0.41141 -0.39294 -0.37621 -0.37510 -0.36116 -0.34658 -0.30299 -0.29662 -0.28866 -0.24206 -0.14021 -0.04261 -0.04022 -0.03825 0.01947 0.06024 0.06828 0.07525 0.07942 0.08865 0.09468 0.10471 0.10794 0.11905 0.12172 0.13109 0.13184 0.13855 0.14187 0.14405 0.14472 0.15000 0.15198 0.16465 0.16503 0.18299 0.19589 0.21302 0.21324 0.22055 0.23693 0.25865 0.27662 0.28457 0.28705 0.30452 0.32291 0.34452 0.36184 0.37771 0.42558 0.43847 0.45641 0.46352 0.46997 0.47203 0.48485 0.48920 0.49280 0.49984 0.51143 0.51753 0.52405 0.52545 0.52981 0.53711 0.54480 0.54807 0.55063 0.55791 0.55961 0.56584 0.57096 0.57453 0.59013 0.59805 0.60668 0.62210 0.63461 0.64306 0.65732 0.66087 0.67478 0.70100 0.70370 0.71455 0.74203 0.75077 0.76521 0.77135 0.78983 0.79391 0.79729 0.80007 0.81773 0.82550 0.82820 0.83964 0.84119 0.84255 0.85101 0.85986 0.86576 0.88304 0.88921 0.89885 0.90989 0.91408 0.91741 0.92334 0.93013 0.93632 0.94315 0.96395 0.96545 0.97020 0.99327 1.00755 1.01430 1.02834 1.05501 1.06164 1.08319 1.10001 1.13065 1.13587 1.14471 1.15563 1.17596 1.20167 1.22162 1.22529 1.25469 1.28376 1.29731 1.32689 1.33079 1.33875 1.35769 1.36542 1.38008 1.39103 1.40515 1.41424 1.42190 1.42573 1.44235 1.45081 1.46710 1.47179 1.48513 1.49699 1.55416 1.57345 1.61265 1.65545 1.69918 1.72636 1.74026 1.77267 1.79650 1.80583 1.81342 1.82219 1.83677 1.84424 1.86021 1.86698 1.86987 1.88022 1.91437 1.92245 1.92950 1.94007 1.94550 1.96380 1.97614 1.98300 2.01037 2.02709 2.02732 2.05972 2.06526 2.06800 2.07353 2.09174 2.11094 2.11533 2.11858 2.12286 2.16299 2.17340 2.18111 2.19941 2.22145 2.25244 2.25666 2.27997 2.28113 2.29018 2.29747 2.30703 2.32195 2.32875 2.35193 2.39055 2.46964 2.47396 2.50394 2.51004 2.51419 2.52442 2.55322 2.59179 2.60073 2.61452 2.62224 2.64363 2.65867 2.68737 2.73320 2.76364 2.77830 2.80479 2.84314 2.86917 2.89314 2.94035 2.95172 3.08567 3.15468 3.21581 3.36329 3.38629 3.98110 3.99999 4.03137 4.05174 4.07782 4.08251 4.09916 4.14649 4.20257 4.24077 4.27523 4.28798 4.30065 4.32655 4.40196 4.49551 4.67485 4.75529 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 34 35 36 C C C C C H C H C H H C C C C H C H C H C H H N C C H H H H H H H H H O -0.247821 0.164930 -0.172311 -0.173314 -0.177651 0.176477 -0.194705 0.179167 0.403793 0.176836 0.180472 0.178231 -0.169788 -0.173666 -0.184286 0.181306 -0.183372 0.181610 0.399015 0.180702 -0.240366 0.183186 0.183677 -0.453212 -0.337040 -0.336912 0.198797 0.198725 0.198717 0.198926 0.179962 0.198254 0.197744 0.197971 0.191988 -0.486041 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 13 14 15 17 19 21 24 25 26 36 C C C C C C C C C C C C C C N C C O -0.055834 0.164930 0.004166 0.005853 -0.000815 -0.014234 0.403793 0.178231 0.011518 0.007944 -0.004324 -0.002670 0.399015 0.324751 -0.453212 0.258453 0.258475 -0.486041 1.00000 -2.51893707e-01 1.71882548e+00 3.08945338e-01 9.58067200e+01 1.04538399e+00 7.39236404e+02 -1.14202322e+01 -1.96358545e+01 2.12281699e+02 -3.5764 -0.0007 -0.0004 -0.0003 3.9796 13.7295 34.0901 37.4499 64.8030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8105 37.4238 64.7281 86.4033 110.9150 130.5525 146.2595 166.0164 195.2133 205.3542 214.2494 240.4448 273.6690 295.4380 320.0865 338.1558 386.9323 419.6505 432.7126 451.3090 476.2997 498.2232 530.5696 537.3801 547.4804 599.6446 632.9720 644.5087 727.8352 742.6417 748.9425 781.8701 804.7128 824.5925 836.0341 848.1042 862.0936 893.2485 949.0057 955.5104 979.1673 983.7239 997.0643 1003.8231 1007.7071 1019.2509 1043.7750 1082.8531 1134.1084 1154.6385 1161.6804 1180.9814 1183.5757 1209.3147 1212.7111 1219.3600 1248.6926 1268.1377 1273.8344 1298.1578 1332.3621 1357.0050 1376.7208 1389.1211 1410.6030 1441.2525 1470.0519 1482.0669 1497.4719 1499.6584 1513.2055 1518.9137 1520.5673 1521.9508 1523.9561 1526.8164 1544.3189 1553.4258 1564.5398 1571.1174 1588.5955 1617.9443 1648.7007 1683.2636 3056.4185 3059.1867 3063.9642 3124.6200 3125.5633 3131.4089 3163.5696 3187.0087 3187.1473 3197.6566 3203.7398 3204.6648 3226.0009 3237.0500 3244.9803 3248.0803 3254.4939 3256.9096 4.1126 4.0092 3.7890 2.7055 2.7680 3.7617 1.2360 3.2857 3.7476 1.4113 2.8126 1.6017 1.9472 3.8384 3.9557 3.4940 3.0136 4.1006 3.1737 3.3932 4.1161 3.6851 2.8815 2.5911 2.5174 4.9821 7.0662 6.4364 4.2820 4.0309 4.5565 5.0600 1.2991 1.3036 3.7371 1.7762 1.8955 5.2814 1.4382 3.0058 1.3394 1.3203 1.4092 2.8900 1.2965 2.9114 5.8583 1.6985 1.2289 1.3478 1.4766 1.2663 1.7267 1.4151 1.4052 1.3358 1.2069 1.9371 1.7745 2.1641 3.3240 1.5009 2.0483 2.9230 2.3847 2.3122 1.1562 2.1470 1.2760 1.5012 1.0387 1.4587 1.0446 1.0547 1.0848 1.5884 1.7045 1.4432 4.0823 2.9615 4.3390 4.0521 4.9826 5.5571 1.0323 1.0361 1.0387 1.1050 1.1072 1.1086 1.0880 1.1013 1.1037 1.0989 1.0904 1.0908 1.0892 1.0907 1.0928 1.0915 1.0921 1.0940 0.0028 0.0033 0.0094 0.0119 0.0201 0.0378 0.0156 0.0534 0.0841 0.0351 0.0761 0.0546 0.0859 0.1974 0.2388 0.2354 0.2658 0.4255 0.3501 0.4072 0.5502 0.5389 0.4779 0.4409 0.4446 1.0555 1.6680 1.5753 1.3365 1.3098 1.5058 1.8225 0.4956 0.5223 1.5390 0.7527 0.8300 2.4828 0.7632 1.6169 0.7566 0.7528 0.8254 1.7158 0.7757 1.7820 3.7604 1.1734 0.9313 1.0587 1.1741 1.0406 1.4251 1.2194 1.2176 1.1702 1.1087 1.8354 1.6965 2.1488 3.4767 1.6284 2.2874 3.3232 2.7957 2.8298 1.4722 2.7785 1.6859 1.9891 1.4014 1.9828 1.4230 1.4394 1.4844 2.1817 2.3951 2.0519 5.8874 4.3070 6.4516 6.2496 7.9798 9.2769 5.6818 5.7129 5.7454 6.3565 6.3726 6.4045 6.4158 6.5907 6.6055 6.6203 6.5939 6.6001 6.6788 6.7336 6.7795 6.7844 6.8153 6.8374 0.4470 1.6591 0.6877 0.3696 0.7219 9.9549 1.9642 5.5492 2.2668 0.2378 0.3857 1.0220 15.7087 5.5604 1.8818 5.2130 35.5162 83.2661 20.4371 84.0286 1.3766 4.7018 202.5834 23.1282 27.0316 25.9141 0.4620 15.6634 44.2088 3.8867 57.4313 18.5276 18.9896 12.5367 21.3207 160.9701 48.7242 71.6405 189.0998 13.4453 18.5557 28.2139 84.5716 1.7490 0.1138 2.5891 212.1496 33.1059 0.4353 5.7051 85.3084 1.1023 13.3439 1342.3269 675.8957 126.5247 282.5519 6.1268 33.6360 94.8129 1482.4993 309.2762 60.0033 37.2271 443.5201 1312.8712 18.8322 686.5757 40.2300 5.1337 0.9517 26.2603 11.1964 25.1633 14.3314 206.2187 114.0210 877.4438 0.3122 625.9677 100.5241 648.1527 1418.2166 213.1714 122.5876 39.1702 126.2400 1.8974 29.9603 27.3596 8.3358 1.1009 21.2357 31.8082 5.3738 9.3473 6.1894 0.8866 13.6322 6.1597 6.6574 6.2088 0.01 0.00 0.12 0.03 0.01 0.09 0.13 0.06 0.13 -0.07 -0.01 0.01 0.13 0.09 0.07 0.22 0.08 0.21 -0.08 0.02 -0.05 -0.14 -0.04 -0.01 0.02 0.07 -0.02 0.21 0.12 0.10 -0.16 0.00 -0.12 0.00 -0.01 0.10 0.04 0.02 0.05 -0.06 -0.06 0.09 0.04 0.00 0.00 0.08 0.06 0.06 -0.07 -0.08 0.04 -0.10 -0.09 0.13 -0.01 -0.05 -0.01 -0.12 -0.12 0.04 -0.09 0.08 -0.17 -0.11 0.11 -0.25 -0.17 0.00 -0.13 -0.01 -0.07 -0.07 -0.09 -0.13 -0.07 0.06 -0.03 -0.12 -0.11 -0.13 0.00 -0.12 -0.16 -0.09 0.09 0.03 -0.10 0.08 -0.04 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