Gaussian 16 GINC-BELVIS27 APULGAR Optimization enoxystrobin CONF35 gas EM64L-G16RevC.01 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2385,2.155,2.2224;-2.0602,.4011,-2.0163;-4.2523,-1.9597,-1.6352;-.7667,-1.3783,1.4019;-2.4235,-3.2186,-1.8646;-.9966,.8585,-1.3134;-3.6183,.6937,-.1269;-3.3236,-.5161,.5115;-3.2414,1.0121,-1.5512;-4.3474,1.6599,.5588;-3.7735,-.7109,1.8162;-2.534,-1.5993,-.1175;-4.7978,1.4498,1.8507;-4.5073,.2535,2.485;-3.0255,-2.3479,-1.2836;-1.3338,-1.9672,.3563;3.6321,.8108,-.149;.1009,.2625,-1.5913;2.4983,.352,-.9461;1.2294,.7599,-.8184;3.4918,1.6007,.9955;4.9237,.4399,-.5253;.278,-.8339,-2.5953;4.5914,2.0148,1.722;6.0358,.8476,.1917;5.8635,1.6382,1.3151;-4.8278,-2.6123,-2.7553;.5364,-1.8107,1.7356;-4.0191,.6583,-2.2309;-3.1698,2.0983,-1.671;-4.5606,2.6041,.0705;-3.5496,-1.6484,2.3085;-5.3631,2.2193,2.3598;-4.8468,.071,3.496;-.789,-2.7808,-.1192;2.7427,-.3824,-1.7069;.9631,1.519,-.0917;2.5082,1.8944,1.3376;5.065,-.1774,-1.4043;.6832,-.4321,-3.5265;.9815,-1.5823,-2.2323;-.6529,-1.3419,-2.8273;4.4631,2.6249,2.6054;7.0279,.5528,-.1208;-4.2316,-2.4698,-3.6575;-5.8074,-2.1615,-2.8932;-4.944,-3.683,-2.5832;.5773,-2.8924,1.8926;.8075,-1.3141,2.6641;1.2603,-1.5307,.9667; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605254/Gau-27920.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605254/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF3 #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 enoxystrobin CONF35 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 -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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7265 1.3545 1.4088 1.3339 1.4184 1.3273 1.4129 1.2075 1.2794 1.3993 1.5073 1.3911 1.3938 1.4807 1.0918 1.0952 1.3842 1.0841 1.3841 1.0823 1.4702 1.3418 1.3848 1.082 1.082 1.0884 1.4599 1.3976 1.3956 1.4555 1.4971 1.339 1.0853 1.084 1.3814 1.082 1.3845 1.0833 1.0921 1.0894 1.0856 1.3877 1.0812 1.3845 1.0811 1.0907 1.0871 1.0906 1.0938 1.0873 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9127 116.5816 116.3804 113.803 124.1291 119.0768 116.7496 118.6768 123.4352 117.8787 115.4681 104.5457 109.8347 109.9779 109.2205 107.4466 121.6809 119.0757 119.2416 121.7408 118.6813 119.5737 122.0826 121.8423 116.0691 119.3608 120.0813 120.5554 119.4599 120.0171 120.5228 122.7861 111.6105 125.6002 122.5956 117.5089 119.8951 123.1478 119.2107 117.6377 112.9893 126.0355 120.9749 126.0232 114.8698 119.1059 125.4514 113.8799 120.6683 121.3453 120.2345 118.4177 121.7041 119.4007 118.8939 110.2584 110.8605 112.6212 107.2916 107.9393 107.6661 119.6099 120.2926 120.0969 119.2367 120.4739 120.2894 119.6527 119.8856 120.4612 111.7948 105.9678 111.7326 109.4778 108.4797 109.3363 111.7789 106.9677 111.4958 108.6544 109.2506 108.5827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 173.958 -64.2286 174.8043 59.7883 -0.855 179.7598 -60.1836 -179.3888 61.6112 -175.9879 4.2308 -55.2138 -174.0317 67.3974 -179.5148 0.6627 -177.4503 3.6873 0.041 -178.8214 -30.7607 87.2181 -155.0984 151.6946 -90.3266 27.3569 -0.5727 178.9225 177.1019 -3.4029 0.4752 179.7203 179.4012 -1.3537 -66.2565 114.6688 114.8727 -64.202 0.5881 -179.9879 -178.9063 0.5177 -0.4651 179.7019 -179.7036 0.4634 -2.4944 178.1412 176.6305 -2.7339 -0.9603 178.8159 179.9124 -0.3114 -0.067 179.7651 -179.4882 0.344 9.9471 -170.4476 -170.7767 8.8285 -179.9625 0.623 0.7507 -178.6638 179.8885 0.3007 -0.7956 179.6165 -177.217 3.0151 2.6157 -177.1522 99.7426 -141.5911 -20.8864 -80.0669 38.5994 159.3041 -177.9046 1.8486 2.5053 -177.7414 -0.2344 -179.9443 179.1904 -0.5194 0.3198 -179.6783 179.9096 -0.0884 -179.9908 -0.269 -0.2803 179.4415 179.9485 0.2273 -0.0534 -179.7746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2686.7966438574 50 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= 756 RedAO= T EigKep= 1.32D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.95D-07 NBFU= 750 Berny optimization. local minimum Step number 43 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00096 0.00257 0.00441 0.00614 0.01118 0.01297 0.01403 0.01610 0.01752 0.01819 0.01867 0.01947 0.01973 0.02131 0.02148 0.02209 0.02227 0.02235 0.02242 0.02251 0.02266 0.02270 0.02285 0.02286 0.02292 0.02294 0.02295 0.02301 0.02318 0.02554 0.02819 0.02861 0.03279 0.03930 0.04559 0.06265 0.07010 0.07103 0.07411 0.08139 0.09659 0.10232 0.10278 0.10696 0.10746 0.12344 0.13451 0.15369 0.15762 0.15931 0.15970 0.15979 0.15991 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16031 0.16052 0.16103 0.16164 0.16179 0.16234 0.16425 0.16807 0.21976 0.21994 0.22156 0.22400 0.22539 0.22804 0.23325 0.23773 0.24187 0.24509 0.24765 0.24870 0.24953 0.25001 0.25221 0.25533 0.25890 0.26115 0.26628 0.28100 0.30054 0.31316 0.31701 0.33509 0.34134 0.34339 0.34346 0.34543 0.34697 0.34727 0.34778 0.34874 0.35001 0.35046 0.35139 0.35156 0.35216 0.35410 0.35512 0.35524 0.35554 0.35596 0.35729 0.35752 0.35761 0.35788 0.35846 0.35857 0.36978 0.37619 0.41363 0.41536 0.42932 0.43005 0.43108 0.43304 0.43740 0.44314 0.46365 0.46865 0.47019 0.47539 0.47738 0.48142 0.48390 0.48973 0.49842 0.57247 0.57681 0.58711 0.60435 0.60990 0.82127 1.00386 1.32753 -3.32778952e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.32143 2.62824 2.70212 2.55698 2.71563 2.53281 2.70969 2.29924 2.44275 2.66079 2.86471 2.64193 2.64843 2.81250 2.06403 2.06860 2.62905 2.05177 2.62709 2.04762 2.78918 2.54837 2.63085 2.04882 2.04874 2.05478 2.76670 2.65906 2.65523 2.75239 2.84167 2.54456 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06271 2.05755 2.06601 2.63484 2.04579 2.62747 2.04554 2.06321 2.05667 2.06210 2.06882 2.05669 2.06567 1.92199 2.01782 2.02379 1.94840 2.17082 2.07702 2.03459 2.07108 2.15737 2.05427 2.02219 1.80214 1.90407 1.91712 1.91276 1.90027 2.12446 2.07658 2.08212 2.12532 2.06689 2.09097 2.13718 2.13121 2.01479 2.08353 2.09542 2.10416 2.08480 2.09481 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0.00011 0.00014 0.00016 0.00015 0.00002 0.00002 0.00002 0.00003 -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 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 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 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 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0.00004 0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.32143 2.62825 2.70211 2.55699 2.71562 2.53280 2.70970 2.29924 2.44272 2.66078 2.86472 2.64194 2.64843 2.81250 2.06403 2.06860 2.62905 2.05177 2.62708 2.04762 2.78918 2.54837 2.63085 2.04882 2.04874 2.05478 2.76670 2.65906 2.65523 2.75242 2.84168 2.54456 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06271 2.05755 2.06601 2.63484 2.04579 2.62747 2.04554 2.06321 2.05667 2.06211 2.06881 2.05669 2.06567 1.92196 2.01781 2.02379 1.94841 2.17086 2.07702 2.03455 2.07108 2.15738 2.05426 2.02221 1.80215 1.90406 1.91712 1.91274 1.90027 2.12446 2.07658 2.08211 2.12532 2.06689 2.09097 2.13716 2.13122 2.01480 2.08353 2.09542 2.10416 2.08480 2.09481 2.10356 2.13394 1.95144 2.19781 2.14557 2.04481 2.09276 2.15448 2.07679 2.05184 1.97556 2.15056 2.15610 2.20720 2.00044 2.07541 2.20048 1.97788 2.10338 2.11806 2.09763 2.06748 2.12505 2.08251 2.07562 1.91442 1.95448 1.92840 1.89947 1.86008 1.90437 2.08497 2.10536 2.09286 2.07796 2.10843 2.09680 2.08600 2.08871 2.10847 1.92683 1.84107 1.93121 1.93233 1.90206 1.93010 1.93384 1.85268 1.92917 1.91176 1.92456 1.91042 3.05077 -1.07781 3.10894 1.08999 -0.03541 3.10727 -1.05888 3.13611 1.04824 -3.03827 0.09442 -1.02061 -3.09482 1.11826 -3.05901 0.03685 -3.10376 0.07151 -0.00527 -3.11318 -0.52843 1.50450 -2.69172 2.65531 -1.59495 0.49202 -0.01004 3.12218 3.09179 -0.05918 0.01607 -3.12942 3.12598 -0.01951 -1.06646 2.06981 2.10851 -1.03841 0.01481 -3.13993 -3.11738 0.01107 -0.01146 3.13484 3.13409 -0.00280 -0.08631 3.05642 3.06028 -0.08017 -0.01661 3.13412 3.12001 -0.01245 -0.00402 3.13285 -3.13240 0.00447 0.05914 -3.06426 -3.09607 0.06372 3.13318 -0.00493 0.00502 -3.13310 -3.13350 0.01120 -0.00472 3.13998 3.03800 -0.04568 -0.05770 -3.14138 0.81991 2.93073 -1.22567 -2.37211 -0.26129 1.86550 -3.06305 0.01681 0.05965 3.13951 -0.00265 3.14123 3.13553 -0.00378 0.00203 -3.13948 3.14053 -0.00099 -3.13908 -0.00022 0.00024 3.13911 3.13939 0.00053 -0.00228 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000778 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.329840e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.5159 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0857 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4071 1.4051 1.4565 1.5037 1.3465 1.086 1.0853 1.3879 1.0831 1.391 1.085 1.0915 1.0888 1.0933 1.3943 1.0826 1.3904 1.0825 1.0918 1.0883 1.0912 1.0948 1.0884 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.122 115.6127 115.9544 111.6349 124.3791 119.0047 116.5732 118.6641 123.608 117.701 115.863 103.255 109.0954 109.8428 109.5929 108.8774 121.7224 118.979 119.2964 121.7716 118.4241 119.8039 122.4513 122.1093 115.4387 119.3776 120.0589 120.5592 119.4503 120.024 120.5251 122.2664 111.8093 125.9243 122.9329 117.1586 119.9066 123.4433 118.9907 117.5616 113.1917 123.2165 123.5364 126.4641 114.6162 118.9118 126.0782 113.3243 120.5149 121.3562 120.1859 118.4576 121.7568 119.3188 118.9241 109.6881 111.984 110.489 108.8315 106.5735 109.1131 119.4602 120.6278 119.9119 119.0582 120.804 120.1378 119.5188 119.6746 120.8064 110.3986 105.4857 110.6508 110.7137 108.9799 110.5875 110.8004 106.1513 110.534 109.5355 110.2691 109.4586 -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|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.7992 -61.7503 178.1343 62.4568 -2.0249 178.0372 -60.6948 179.6614 60.0341 -174.0605 5.4291 -58.4973 -177.3406 64.0511 -175.2697 2.1085 -177.8279 4.1055 -0.2998 -178.3664 -30.2907 86.1858 -154.2396 152.1265 -91.397 28.1775 -0.5762 178.8869 177.1429 -3.394 0.9196 -179.3031 179.1009 -1.1217 -61.1041 118.5889 120.8119 -59.495 0.8479 -179.9049 -178.6136 0.6336 -0.6571 179.6128 179.5685 -0.1616 -4.951 175.1138 175.3369 -4.5983 -0.9485 179.5753 178.7647 -0.7115 -0.2284 179.5003 -179.4718 0.2569 3.3855 -175.5721 -177.3936 3.6489 179.5187 -0.2822 0.2874 -179.5135 -179.5371 0.6411 -0.2704 179.9078 174.0678 -2.6156 -3.3007 -179.9842 46.99 167.9314 -70.2114 -135.9015 -14.9601 106.8972 -175.5018 0.9628 3.4155 179.8801 -0.1515 179.9793 179.6527 -0.2165 0.1165 -179.8792 179.939 -0.0568 -179.8565 -0.0126 0.0137 179.8576 179.8738 0.0301 -0.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0578015483 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7708,1.0001,.2509;-2.3117,-1.005,-1.6149;-4.5767,-1.2138,.534;-.5664,.9441,1.7073;-2.9678,-2.3991,1.5711;-1.0354,-.4527,-1.633;-3.3712,1.1777,-1.0257;-3.092,1.1288,.3535;-3.282,-.0129,-1.9599;-3.8091,2.3812,-1.5865;-3.2578,2.2939,1.1146;-2.5876,-.0863,1.0493;-3.9867,3.5256,-.8155;-3.7058,3.4813,.5473;-3.3528,-1.3476,1.0953;-1.3941,-.1096,1.6766;3.6006,-.7239,-.4295;-.1458,-1.2951,-1.2209;2.279,-1.3253,-.6177;1.188,-.7182,-1.1218;3.8832,.6277,-.7004;4.648,-1.5213,.0616;-.4709,-2.709,-.8252;5.1506,1.1554,-.4969;5.9234,-1.0071,.2711;6.1661,.3326,-.0111;-5.3762,-2.4073,.4954;.7187,.7156,2.3011;-4.223,-.5671,-1.9451;-3.0916,.3347,-2.9803;-4.0068,2.4233,-2.6532;-3.0308,2.2549,2.1734;-4.329,4.4444,-1.2782;-3.8299,4.3643,1.1641;-1.0637,-1.0151,2.1798;2.2021,-2.3589,-.2935;1.235,.3147,-1.4519;3.1051,1.2827,-1.0729;4.4613,-2.5672,.2815;-1.1111,-3.1648,-1.5827;.4254,-3.3165,-.7107;-1.0356,-2.7242,.1108;5.3551,2.197,-.7095;6.7196,-1.636,.6483;-4.8755,-3.1821,-.0887;-6.3126,-2.1147,.0241;-5.5553,-2.7833,1.504;.6135,.3728,3.3355;1.234,1.6741,2.2859;1.287,-.0127,1.7168; 0.3146454 0.0718878 0.0668101 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= 765 757 757 760 765 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 765 761 761 763 765 MxSgAt= 50 MxSgA2= 50. 1 -1.99540121e-01 -1.33244476e-01 1.10415814e-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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 0.011677313 0.004280727 0.007625990 -0.006471769 -0.010668415 -0.015008261 -0.011130869 0.008782066 0.001321692 -0.002581631 0.007011888 0.006903043 0.007668163 -0.010891591 -0.009048157 0.003194766 0.012246319 0.010976149 -0.000318280 0.001425181 -0.001435516 0.000293887 -0.001240835 -0.000710766 -0.011419451 0.006428871 -0.000086032 -0.001254177 0.004643173 -0.002003751 0.000471158 -0.004215026 0.003391527 -0.001519908 0.000214590 -0.000466124 -0.002926714 0.003959177 0.002268882 -0.001422860 -0.001480551 0.004885523 0.006661335 0.003369529 0.009095885 -0.000634573 -0.007444232 -0.006546037 -0.003863709 -0.001755550 -0.002637976 0.012998725 -0.003340028 0.000189812 0.004272000 -0.002258392 -0.001065873 -0.004129204 0.001743923 0.000531854 -0.004584335 0.002543843 0.003062437 0.002533136 -0.003188545 -0.004195391 -0.001358146 -0.004202496 -0.003194577 -0.002318993 0.003034756 0.004126861 0.004293286 -0.002225381 -0.002777386 -0.004484079 -0.001741352 -0.003111873 -0.007008759 -0.004322504 -0.009387471 0.011830600 -0.003065939 0.003883450 0.000124204 -0.002362312 -0.000604914 0.001625179 0.000294223 -0.000221343 -0.000111737 0.001060396 -0.000651061 0.000954013 -0.001007593 0.000290160 -0.000832080 0.001152703 0.000753858 -0.000508682 -0.000288300 0.001509611 0.000005961 0.000483647 0.000007457 0.000178677 -0.000396432 -0.000525019 -0.000540686 0.000455151 0.000336371 -0.000843433 0.000207482 0.000170701 0.000077056 -0.000693763 -0.001012548 0.000877594 0.001299880 -0.001451899 0.001156036 -0.000697398 0.000961052 -0.002733855 0.000653063 0.000979681 0.000408733 0.000639306 0.000994128 0.001226297 -0.000046734 0.000080572 0.002508795 0.000624255 0.000322904 -0.001202120 0.001228552 0.000630433 0.001524795 -0.001008581 0.001651418 -0.001477679 -0.001515953 -0.000020580 -0.000550336 0.001133388 0.001012094 -0.000333644 0.001141810 -0.001800990 0.015008261 0.004325797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.76114284606 -1667.76114414958 -0.000001303521 -1667.76114413888 0.000000010701 -1667.76114416364 -0.000000024768 -1667.76114416475 -0.000000001107 -1667.76114416498 -0.000000000232 -1667.76114416515 -0.000000000167 -1667.76114416531 -0.000000000162 -1667.76114416512 0.000000000193 -1667.76114417 9 1.661683263246e+03 -9.282917501526e+03 3.266449805325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT635649.700S 2022-04-30T06:53:26.000 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H 0.394956 0.227769 -0.037013 0.047262 -0.244897 -0.283418 0.357974 0.010908 -0.403546 -0.044849 0.084650 0.059262 -0.078298 -0.474378 -0.271474 -0.451273 0.919709 -0.009808 0.007132 -0.549970 -0.885621 -0.076482 -0.761963 -0.617563 -0.450210 0.746220 -0.193724 -0.238111 0.187783 0.145919 0.111949 0.111477 0.121144 0.122193 0.150413 0.120716 0.123740 0.125124 0.122377 0.174551 0.144584 0.206209 0.144171 0.144877 0.163352 0.152655 0.160262 0.145148 0.159499 0.178611 -0.00000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24576 -10.23560 -10.22745 -10.22368 -10.22170 -10.20630 -10.19966 -10.19923 -10.19800 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2.99014 3.00918 3.01804 3.03765 3.04091 3.05316 3.05622 3.06415 3.08107 3.08963 3.10279 3.12050 3.12825 3.13399 3.14098 3.16539 3.18394 3.19431 3.19765 3.21906 3.22370 3.23140 3.25129 3.25803 3.27696 3.28133 3.32642 3.33601 3.36276 3.38372 3.38865 3.40957 3.42897 3.43546 3.44498 3.46488 3.49248 3.54611 3.56167 3.58719 3.59227 3.60067 3.61162 3.62890 3.65460 3.68096 3.77264 3.78518 3.79240 3.79646 3.80873 3.81442 3.84956 3.86269 3.86902 3.88703 3.93082 3.99136 4.01084 4.02657 4.04481 4.04991 4.07119 4.08927 4.10537 4.13418 4.13711 4.15409 4.16024 4.20931 4.30328 4.33590 4.37122 4.41871 4.44125 4.58063 4.80669 4.82566 4.86322 5.08310 5.09342 5.12324 5.20358 5.25877 5.41474 5.44793 5.52678 5.65986 5.79618 5.80420 5.90889 9.77577 23.54228 23.64045 23.77539 23.80777 23.86999 23.88912 23.91428 23.92027 23.92449 23.93388 23.93654 23.97787 23.99281 24.01554 24.02627 24.06548 24.08894 24.10346 24.15990 24.19112 24.21301 24.22596 25.82414 26.12372 26.59771 35.59919 49.92078 49.95172 49.97642 50.06606 215.76667 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H 0.405519 0.203284 -0.048791 0.019653 -0.228094 -0.290890 0.485452 -0.058591 -0.461812 -0.069870 0.105440 0.230586 -0.078505 -0.440995 -0.457618 -0.504333 1.315987 -0.034585 -0.048331 -0.462591 -0.833797 -0.335645 -0.663055 -0.833019 -0.545480 0.795475 -0.180921 -0.238134 0.193322 0.150940 0.113584 0.115231 0.122620 0.123162 0.151366 0.106454 0.127446 0.130513 0.125407 0.177098 0.136863 0.213979 0.147672 0.148441 0.165007 0.153184 0.162729 0.146857 0.159600 0.182184 -0.00000 -1.55105767e-01 -1.45124235e-01 1.20285091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3942 -0.3689 0.3057 0.6205 -176.4912 -165.0586 -169.3767 -4.5087 8.8596 1.7627 -6.1824 5.2502 0.9322 -4.5087 8.8596 1.7627 -204.7411 4.9351 19.3517 -1.7142 -66.7854 -16.2965 -24.9087 15.9628 -10.6335 -16.9307 -17187.3889 -2974.0190 -1562.8057 141.4002 151.4888 -11.9134 42.8679 66.0383 5.8446 -3010.5245 -3034.5294 -790.1279 -73.7287 47.5608 -2.2320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7611442 3.429E-9 3.263E-6 -1.2513762,-2.8225075,4.0738837,-7.7262371,-1.0980204,-0.893348 C01 [X(C22H22Cl1N1O4)] -0.1009946 -0.2015661 -0.0935871 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1848,1.7472,2.3956;-2.1631,.4193,-2.0779;-4.0961,-1.999,-1.6231;-.6907,-1.2286,1.5275;-2.1498,-3.1113,-1.8325;-1.0795,.9434,-1.3811;-3.6932,.6827,-.1227;-3.2888,-.4803,.5602;-3.3834,.9722,-1.5781;-4.4753,1.6264,.55;-3.6811,-.6466,1.8954;-2.4278,-1.5331,-.0442;-4.8727,1.4399,1.8701;-4.4694,.2934,2.5492;-2.8341,-2.2995,-1.2384;-1.2176,-1.8469,.4614;3.5576,.7132,-.1734;.0306,.3838,-1.7352;2.4248,.3368,-1.0211;1.1735,.8289,-.9497;3.4563,1.6181,.8994;4.8149,.1373,-.4217;.1182,-.6663,-2.8081;4.5575,1.9368,1.6818;5.9277,.4463,.3536;5.7901,1.3476,1.4034;-4.5605,-2.6681,-2.8071;.6575,-1.5879,1.8584;-4.1442,.5179,-2.2166;-3.3811,2.0541,-1.7447;-4.7716,2.5316,.0288;-3.3582,-1.5376,2.4207;-5.4805,2.1888,2.3653;-4.7616,.1331,3.5809;-.6211,-2.6274,-.0048;2.6466,-.4287,-1.7589;.9226,1.5931,-.221;2.5054,2.081,1.1335;4.925,-.5655,-1.2409;-.4476,-.3448,-3.6844;1.1475,-.8598,-3.1059;-.3376,-1.6,-2.4679;4.4662,2.6349,2.5042;6.8897,-.0051,.1474;-3.9309,-2.4109,-3.6612;-5.5788,-2.3157,-2.9595;-4.5456,-3.7504,-2.6684;.7372,-2.6625,2.0517;.9043,-1.036,2.7635;1.3401,-1.2957,1.0562; Gaussian 16 GINC-BELVIS27 APULGAR Optimization enoxystrobin CONF35 gas EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1848,1.7472,2.3956;-2.1631,.4193,-2.0779;-4.0961,-1.999,-1.6231;-.6907,-1.2286,1.5275;-2.1498,-3.1113,-1.8325;-1.0795,.9434,-1.3811;-3.6932,.6827,-.1227;-3.2888,-.4803,.5602;-3.3834,.9722,-1.5781;-4.4752,1.6264,.55;-3.6811,-.6466,1.8954;-2.4278,-1.5331,-.0442;-4.8727,1.4399,1.8701;-4.4694,.2934,2.5492;-2.8341,-2.2995,-1.2384;-1.2176,-1.8469,.4614;3.5576,.7132,-.1734;.0306,.3838,-1.7352;2.4248,.3368,-1.0211;1.1735,.8289,-.9497;3.4563,1.6181,.8994;4.8149,.1373,-.4217;.1182,-.6663,-2.8081;4.5575,1.9368,1.6818;5.9277,.4463,.3536;5.7901,1.3476,1.4034;-4.5605,-2.6681,-2.8071;.6575,-1.5879,1.8584;-4.1442,.5179,-2.2166;-3.3811,2.0541,-1.7447;-4.7716,2.5316,.0288;-3.3582,-1.5376,2.4207;-5.4805,2.1888,2.3653;-4.7616,.1331,3.5809;-.6211,-2.6274,-.0048;2.6466,-.4287,-1.7589;.9226,1.5931,-.221;2.5054,2.081,1.1335;4.925,-.5655,-1.2409;-.4476,-.3448,-3.6844;1.1475,-.8598,-3.1059;-.3376,-1.6,-2.4679;4.4662,2.6349,2.5042;6.8897,-.0051,.1474;-3.9309,-2.4109,-3.6612;-5.5788,-2.3157,-2.9595;-4.5456,-3.7504,-2.6684;.7372,-2.6625,2.0517;.9043,-1.036,2.7635;1.3401,-1.2957,1.0562; Optimization enoxystrobin CONF35 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CONF35/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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.5159 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0857 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4071 1.4051 1.4565 1.5037 1.3465 1.086 1.0853 1.3879 1.0831 1.391 1.085 1.0915 1.0888 1.0933 1.3943 1.0826 1.3904 1.0825 1.0918 1.0883 1.0912 1.0948 1.0884 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.122 115.6127 115.9544 111.6349 124.3791 119.0047 116.5732 118.6641 123.608 117.701 115.863 103.255 109.0954 109.8428 109.5929 108.8774 121.7224 118.979 119.2964 121.7716 118.4241 119.8039 122.4513 122.1093 115.4387 119.3776 120.0589 120.5592 119.4503 120.024 120.5251 122.2664 111.8093 125.9243 122.9329 117.1586 119.9066 123.4433 118.9907 117.5616 113.1917 123.2165 123.5364 126.4641 114.6162 118.9118 126.0782 113.3243 120.5149 121.3562 120.1859 118.4576 121.7568 119.3188 118.9241 109.6881 111.984 110.489 108.8315 106.5735 109.1131 119.4602 120.6278 119.9119 119.0582 120.804 120.1378 119.5188 119.6746 120.8064 110.3986 105.4857 110.6508 110.7137 108.9799 110.5875 110.8004 106.1513 110.534 109.5355 110.2691 109.4586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.7992 -61.7503 178.1343 62.4568 -2.0249 178.0372 -60.6948 179.6614 60.0341 -174.0605 5.4291 -58.4973 -177.3406 64.0511 -175.2697 2.1085 -177.8279 4.1055 -0.2998 -178.3664 -30.2907 86.1858 -154.2396 152.1265 -91.397 28.1775 -0.5762 178.8869 177.1429 -3.394 0.9196 -179.3031 179.1009 -1.1217 -61.1041 118.5889 120.8119 -59.495 0.8479 -179.9049 -178.6136 0.6336 -0.6571 179.6128 179.5685 -0.1616 -4.951 175.1138 175.3369 -4.5983 -0.9485 179.5753 178.7647 -0.7115 -0.2284 179.5003 -179.4718 0.2569 3.3855 -175.5721 -177.3936 3.6489 179.5187 -0.2822 0.2874 -179.5135 -179.5371 0.6411 -0.2704 179.9078 174.0678 -2.6156 -3.3007 -179.9842 46.99 167.9314 -70.2114 -135.9015 -14.9601 106.8972 -175.5018 0.9628 3.4155 179.8801 -0.1515 179.9793 179.6527 -0.2165 0.1165 -179.8792 179.939 -0.0568 -179.8565 -0.0126 0.0137 179.8576 179.8738 0.0301 -0.1304 -179.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00097 0.00212 0.00315 0.00402 0.00624 0.00715 0.00780 0.01460 0.01501 0.01623 0.01710 0.01719 0.01740 0.01777 0.01851 0.01945 0.01976 0.02093 0.02162 0.02189 0.02211 0.02229 0.02429 0.02445 0.02499 0.02612 0.02625 0.02639 0.02697 0.02778 0.02843 0.02923 0.04191 0.04267 0.04948 0.05414 0.05742 0.05848 0.06746 0.07431 0.08325 0.08449 0.08528 0.08686 0.09373 0.10457 0.11066 0.11276 0.11377 0.11770 0.11941 0.11945 0.12181 0.12235 0.12419 0.12638 0.12712 0.12722 0.13032 0.13432 0.13591 0.14377 0.14770 0.15361 0.16004 0.17258 0.18090 0.18308 0.18327 0.18516 0.18634 0.18708 0.18844 0.18999 0.19306 0.19333 0.19531 0.19619 0.19745 0.20010 0.20720 0.22368 0.22855 0.23377 0.23740 0.24225 0.24741 0.25021 0.25544 0.25947 0.27814 0.28515 0.29620 0.30007 0.31806 0.32811 0.32905 0.32988 0.33316 0.33445 0.33479 0.33605 0.33643 0.34147 0.34180 0.34396 0.34471 0.34609 0.34873 0.35018 0.35156 0.35437 0.35466 0.35571 0.35613 0.35743 0.35948 0.35967 0.36142 0.36650 0.36924 0.37007 0.38798 0.40929 0.41145 0.41373 0.42950 0.43104 0.44344 0.45677 0.45697 0.46100 0.46248 0.46418 0.46650 0.50226 0.50396 0.52829 0.58035 0.59785 0.73901 0.80838 1.21950 Angle between quadratic step and forces= 72.44 degrees. 1 2 0.00035084 0.00000011 0.00000006 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.32143 2.62824 2.70212 2.55698 2.71563 2.53281 2.70969 2.29924 2.44275 2.66079 2.86471 2.64193 2.64843 2.81250 2.06403 2.06860 2.62905 2.05177 2.62709 2.04762 2.78918 2.54837 2.63085 2.04882 2.04874 2.05478 2.76670 2.65906 2.65523 2.75239 2.84167 2.54456 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06271 2.05755 2.06601 2.63484 2.04579 2.62747 2.04554 2.06321 2.05667 2.06210 2.06882 2.05669 2.06567 1.92199 2.01782 2.02379 1.94840 2.17082 2.07702 2.03459 2.07108 2.15737 2.05427 2.02219 1.80214 1.90407 1.91712 1.91276 1.90027 2.12446 2.07658 2.08212 2.12532 2.06689 2.09097 2.13718 2.13121 2.01479 2.08353 2.09542 2.10416 2.08480 2.09481 2.10356 2.13395 1.95144 2.19779 2.14558 2.04480 2.09276 2.15449 2.07678 2.05184 1.97557 2.15053 2.15612 2.20721 2.00043 2.07540 2.20048 1.97788 2.10338 2.11807 2.09764 2.06748 2.12506 2.08251 2.07562 1.91442 1.95449 1.92840 1.89947 1.86006 1.90438 2.08497 2.10535 2.09286 2.07796 2.10843 2.09680 2.08600 2.08872 2.10847 1.92682 1.84107 1.93122 1.93232 1.90206 1.93012 1.93383 1.85269 1.92918 1.91175 1.92456 1.91041 3.05082 -1.07775 3.10903 1.09008 -0.03534 3.10733 -1.05932 3.13568 1.04779 -3.03793 0.09476 -1.02097 -3.09518 1.11790 -3.05903 0.03680 -3.10368 0.07165 -0.00523 -3.11308 -0.52867 1.50423 -2.69199 2.65511 -1.59518 0.49179 -0.01006 3.12217 3.09173 -0.05924 0.01605 -3.12943 3.12590 -0.01958 -1.06647 2.06977 2.10857 -1.03838 0.01480 -3.13993 -3.11740 0.01106 -0.01147 3.13483 3.13406 -0.00282 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-0.00006 -0.00001 -0.00006 -0.00001 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 0.00009 0.00004 0.00008 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 3.32142 2.62830 2.70208 2.55697 2.71562 2.53280 2.70970 2.29925 2.44273 2.66076 2.86474 2.64195 2.64845 2.81249 2.06404 2.06860 2.62904 2.05177 2.62707 2.04762 2.78919 2.54837 2.63086 2.04882 2.04874 2.05478 2.76671 2.65906 2.65522 2.75241 2.84167 2.54455 2.05222 2.05101 2.62282 2.04684 2.62861 2.05027 2.06271 2.05755 2.06601 2.63484 2.04579 2.62747 2.04554 2.06320 2.05668 2.06211 2.06882 2.05669 2.06567 1.92195 2.01781 2.02380 1.94839 2.17089 2.07703 2.03452 2.07108 2.15739 2.05425 2.02223 1.80217 1.90406 1.91712 1.91272 1.90026 2.12446 2.07658 2.08211 2.12532 2.06688 2.09098 2.13713 2.13125 2.01479 2.08353 2.09543 2.10415 2.08480 2.09482 2.10356 2.13394 1.95145 2.19779 2.14557 2.04482 2.09276 2.15447 2.07679 2.05184 1.97555 2.15055 2.15612 2.20719 2.00044 2.07542 2.20049 1.97787 2.10338 2.11806 2.09763 2.06749 2.12505 2.08251 2.07562 1.91441 1.95450 1.92838 1.89948 1.86007 1.90437 2.08497 2.10536 2.09285 2.07796 2.10842 2.09680 2.08600 2.08872 2.10847 1.92684 1.84107 1.93121 1.93234 1.90206 1.93009 1.93384 1.85269 1.92916 1.91175 1.92455 1.91044 3.05085 -1.07795 3.10878 1.08983 -0.03545 3.10723 -1.05859 3.13639 1.04853 -3.03818 0.09449 -1.02029 -3.09450 1.11857 -3.05898 0.03684 -3.10387 0.07131 -0.00534 -3.11334 -0.52819 1.50477 -2.69148 2.65551 -1.59472 0.49222 -0.00999 3.12222 3.09187 -0.05910 0.01611 -3.12940 3.12611 -0.01940 -1.06636 2.06993 2.10852 -1.03837 0.01482 -3.13992 -3.11736 0.01109 -0.01144 3.13485 3.13412 -0.00278 -0.08632 3.05641 3.06025 -0.08020 -0.01664 3.13410 3.12000 -0.01244 -0.00405 3.13282 -3.13244 0.00443 0.05923 -3.06416 -3.09599 0.06381 3.13317 -0.00493 0.00502 -3.13308 -3.13350 0.01121 -0.00473 3.13998 3.03799 -0.04567 -0.05766 -3.14132 0.82004 2.93088 -1.22551 -2.37203 -0.26119 1.86560 -3.06299 0.01684 0.05969 3.13953 -0.00265 3.14123 3.13552 -0.00379 0.00204 -3.13948 3.14053 -0.00099 -3.13908 -0.00022 0.00024 3.13910 3.13938 0.00053 -0.00228 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001230 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.157053e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7576 1.3908 1.4299 1.3531 1.437 1.3403 1.4339 1.2167 1.2926 1.408 1.5159 1.3981 1.4015 1.4883 1.0922 1.0947 1.3912 1.0857 1.3902 1.0836 1.476 1.3485 1.3922 1.0842 1.0841 1.0873 1.4641 1.4071 1.4051 1.4565 1.5037 1.3465 1.086 1.0853 1.3879 1.0831 1.391 1.085 1.0915 1.0888 1.0933 1.3943 1.0826 1.3904 1.0825 1.0918 1.0883 1.0912 1.0948 1.0884 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.122 115.6127 115.9544 111.6349 124.3791 119.0047 116.5732 118.6641 123.608 117.701 115.863 103.255 109.0954 109.8428 109.5929 108.8774 121.7224 118.979 119.2964 121.7716 118.4241 119.8039 122.4513 122.1093 115.4387 119.3776 120.0589 120.5592 119.4503 120.024 120.5251 122.2664 111.8093 125.9243 122.9329 117.1586 119.9066 123.4433 118.9907 117.5616 113.1917 123.2165 123.5364 126.4641 114.6162 118.9118 126.0782 113.3243 120.5149 121.3562 120.1859 118.4576 121.7568 119.3188 118.9241 109.6881 111.984 110.489 108.8315 106.5735 109.1131 119.4602 120.6278 119.9119 119.0582 120.804 120.1378 119.5188 119.6746 120.8064 110.3986 105.4857 110.6508 110.7137 108.9799 110.5875 110.8004 106.1513 110.534 109.5355 110.2691 109.4586 -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|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 174.7992 -61.7503 178.1343 62.4568 -2.0249 178.0372 -60.6948 179.6614 60.0341 -174.0605 5.4291 -58.4973 -177.3406 64.0511 -175.2697 2.1085 -177.8279 4.1055 -0.2998 -178.3664 -30.2907 86.1858 -154.2396 152.1265 -91.397 28.1775 -0.5762 178.8869 177.1429 -3.394 0.9196 -179.3031 179.1009 -1.1217 -61.1041 118.5889 120.8119 -59.495 0.8479 -179.9049 -178.6136 0.6336 -0.6571 179.6128 179.5685 -0.1616 -4.951 175.1138 175.3369 -4.5983 -0.9485 179.5753 178.7647 -0.7115 -0.2284 179.5003 -179.4718 0.2569 3.3855 -175.5721 -177.3936 3.6489 179.5187 -0.2822 0.2874 -179.5135 -179.5371 0.6411 -0.2704 179.9078 174.0678 -2.6156 -3.3007 -179.9842 46.99 167.9314 -70.2114 -135.9015 -14.9601 106.8972 -175.5018 0.9628 3.4155 179.8801 -0.1515 179.9793 179.6527 -0.2165 0.1165 -179.8792 179.939 -0.0568 -179.8565 -0.0126 0.0137 179.8576 179.8738 0.0301 -0.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 784 A 756 A 756 1201 784 105 105 2687.0818246032 50 50 50 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 -0.0585358142 0.000000 10.447909 0.000000 12.547568 3.129144 0.000000 8.463575 4.228814 4.702789 0.000000 11.340866 3.539099 2.251450 4.118594 0.000000 9.121871 1.390805 4.220848 3.650835 4.217696 0.000000 11.216311 2.496766 3.099252 3.923208 4.438495 2.912554 0.000000 10.864015 3.006093 2.779390 2.871574 3.734254 3.267504 1.408028 0.000000 11.317087 1.429902 3.055841 4.662491 4.273309 2.312418 1.515940 2.586727 0.000000 11.805806 3.702577 4.243800 4.840446 5.790492 3.965656 1.398051 2.417864 2.479671 0.000000 11.137693 4.384971 3.792205 3.068678 4.724064 4.475668 2.416575 1.401490 3.843731 2.758193 0.000000 10.445771 2.831664 2.343777 2.362255 2.401276 3.120589 2.552932 1.488312 3.089130 3.811535 2.473559 0.000000 12.072804 4.895967 4.963023 4.972670 6.468121 5.020434 2.436284 2.812733 3.785070 1.391236 2.402910 4.298902 0.000000 11.745495 5.171623 4.775257 4.199927 6.014361 5.230780 2.809449 2.438966 4.321452 2.402918 1.390194 3.772285 1.392185 0.000000 11.399945 2.923489 1.353095 3.659328 1.216705 3.689800 3.297925 2.598266 3.334801 4.615631 3.642746 1.475970 5.272663 4.872697 0.000000 9.341264 3.532446 3.557212 1.340304 2.780224 3.346588 3.587324 2.483399 4.098484 4.762787 3.092847 1.348541 5.113396 4.417475 2.388931 0.000000 4.563524 6.036520 8.248379 4.971065 7.067721 4.797303 7.251030 6.988267 7.086370 8.116851 7.650335 6.394299 8.704765 8.486528 7.145870 5.455259 0.000000 8.372899 2.220575 4.766488 3.710180 4.120485 1.292646 4.068977 4.127270 3.467857 5.202779 5.293381 3.546511 6.177045 6.214077 3.956368 3.370366 3.871359 0.000000 6.026689 4.708760 6.952682 4.318814 5.785640 3.574612 6.193313 5.984469 5.869303 7.193203 6.837786 5.291353 7.926488 7.763976 5.886649 4.498195 1.464073 2.498880 0.000000 6.940486 3.545894 6.018195 3.720919 5.229543 2.296783 4.938641 4.889402 4.602188 5.898570 5.817129 4.400945 6.699302 6.661193 5.092206 3.856025 2.509966 1.456502 1.346525 0.000000 4.019582 6.471400 8.745531 5.069099 7.826731 5.121473 7.282509 7.072122 7.303135 7.939227 7.554039 6.741111 8.387228 8.203240 7.712708 5.834694 1.407112 4.494469 2.528672 3.041912 0.000000 4.018104 7.177432 9.241905 5.998049 7.813463 6.026180 8.530852 8.186350 8.321435 9.458795 8.841147 7.442409 10.039843 9.749316 8.069198 6.411599 1.405088 4.967504 2.472216 3.743975 2.404967 0.000000 9.101633 2.629832 4.576092 4.446104 3.474670 2.462083 4.853711 4.794605 4.056929 6.134573 6.046328 3.856544 7.157548 7.118167 3.721220 3.724011 4.546823 1.503748 3.085383 2.608197 5.486930 5.329141 0.000000 2.729140 7.848858 10.064637 6.130846 9.100580 6.491850 8.538318 8.286438 8.637951 9.108649 8.636805 7.988319 9.445116 9.216166 9.006030 7.011277 2.436973 5.880550 3.796622 4.427619 1.387939 2.780135 6.829508 0.000000 2.728030 8.448322 10.505369 6.927207 9.092902 7.235846 9.635590 9.265284 9.523852 10.471489 9.792882 8.595944 10.951458 10.627474 9.318931 7.505077 2.442641 6.256451 3.764610 4.944461 2.789022 1.391000 6.707045 2.421353 0.000000 1.757622 8.731271 10.867184 6.975148 9.664048 7.423537 9.628311 9.299411 9.653125 10.304536 9.691371 8.827646 10.673375 10.376954 9.729151 7.758890 2.805908 6.629653 4.269146 5.207654 2.402907 2.397248 7.345942 1.394295 1.390396 0.000000 13.583557 3.976290 1.437048 5.986273 2.637722 5.214657 4.380193 4.212137 4.018415 5.451584 5.193514 3.670173 6.232882 6.121187 2.361587 4.746775 9.179949 5.616060 7.811036 6.968259 9.817186 10.072627 5.088929 11.157585 11.388186 11.873825 0.000000 7.349610 5.242075 5.906450 1.433904 4.881032 4.463037 5.292335 4.299449 5.889982 6.195847 4.439665 3.625135 6.304746 5.504658 4.720958 2.352601 4.223013 4.146649 3.888373 3.740695 4.362477 5.045718 4.787124 5.259722 5.846142 5.930215 7.082410 0.000000 12.293484 1.988415 2.586408 5.384745 4.158871 3.204896 2.148284 3.072281 1.092237 2.998699 4.298717 3.445630 4.252265 4.782179 3.257445 4.618357 7.970582 4.204604 6.679364 5.475357 8.287783 9.145099 4.463248 9.640031 10.394928 10.605833 3.266875 6.640504 0.000000 11.352253 2.065676 4.117502 5.359293 5.310807 2.581284 2.146923 3.427054 1.094657 2.577947 4.542525 4.082752 3.958449 4.766831 4.416905 4.976514 7.239581 3.798615 6.097609 4.782980 7.343757 8.520495 4.558085 8.647266 9.676822 9.722163 4.981818 6.523529 1.779025 0.000000 12.213556 3.962869 4.869492 5.747992 6.494661 4.259275 2.145749 3.398947 2.634563 1.085748 3.843794 4.692641 2.143053 3.384317 5.357142 5.655927 8.527704 5.548490 7.596531 6.260997 8.324048 9.891225 6.494957 9.492997 10.905396 10.716351 5.926537 7.056361 3.080645 2.303671 0.000000 11.042824 5.049291 4.136363 2.829960 4.693226 5.079450 3.392751 2.141015 4.721223 3.841703 1.083555 2.634578 3.385613 2.145727 3.774066 2.918248 7.721578 5.696219 6.985835 6.123383 7.662209 8.813817 6.339126 8.676121 9.717790 9.646216 5.482048 4.055111 5.132969 5.500156 4.927252 0.000000 12.672983 5.820495 5.946536 5.943302 7.536947 5.912242 3.413535 3.896862 4.629027 2.149895 3.390883 5.383006 1.084189 2.156033 6.335119 6.171178 9.503074 7.102400 8.797219 7.557346 9.074151 10.861439 8.140051 10.064354 11.714471 11.342777 7.154623 7.224565 5.056754 4.617124 2.465619 4.288753 0.000000 12.113069 6.233493 5.663040 4.758486 6.830256 6.231804 3.893544 3.416077 5.405414 3.390949 2.148554 4.622093 2.155639 1.084147 5.732146 5.119683 9.145493 7.161641 8.536070 7.499057 8.770951 10.379325 8.079027 9.680170 11.170237 10.842269 6.978018 5.940955 5.842929 5.827387 4.286095 2.471226 2.494076 0.000000 9.264474 3.994737 3.884467 2.075856 2.431366 3.854141 4.517589 3.470724 4.802323 5.766893 4.110688 2.112596 6.175250 5.464764 2.554704 1.087343 5.352489 3.533550 4.369947 4.007407 5.955379 6.112882 3.500134 7.105925 7.243112 7.673762 4.834553 2.487361 5.215095 5.706222 6.621397 3.816021 7.240591 6.133598 0.000000 6.526040 4.894307 6.924454 4.751589 5.496063 3.988659 6.641235 6.372631 6.193211 7.763706 7.310353 5.468959 8.555742 8.349783 5.814532 4.676914 2.155791 2.739387 1.085986 2.099152 3.451260 2.609596 2.747745 4.591861 3.999232 4.799670 7.619409 4.287795 6.871755 6.518997 8.184650 7.399704 9.482051 9.149334 4.311481 0.000000 6.788611 3.787821 6.328986 3.690791 5.845274 2.403443 4.705760 4.758716 4.557246 5.452715 5.539808 4.585783 6.162889 6.199734 5.504505 4.108522 2.778402 2.133347 2.115477 1.085347 2.770454 4.160513 3.527738 4.117164 5.166834 5.137281 7.410076 3.809540 5.550772 4.588662 5.776377 5.924901 6.931291 6.992561 4.499108 3.070011 0.000000 4.858040 5.905062 8.235583 4.617768 7.578076 4.524313 6.477370 6.360991 6.577234 7.019754 6.803933 6.227758 7.442440 7.338094 7.302344 5.453545 2.164673 4.151527 2.773320 2.771579 1.083140 3.395622 5.364926 2.128912 3.871951 3.376356 9.381275 4.171400 7.608167 6.552549 7.374144 7.009454 8.081058 7.911618 5.765351 3.831999 2.139640 0.000000 4.866165 7.204933 9.142215 6.295979 7.542063 6.192755 8.779619 8.409392 8.456152 9.817110 9.160111 7.512090 10.473472 10.166466 7.950449 6.501663 2.155079 5.010025 2.667052 4.012830 3.392025 1.084958 5.056781 3.865061 2.138188 3.376506 9.841087 5.372402 9.185631 8.723879 10.258007 9.108373 11.351815 10.842855 6.044686 2.340486 4.660326 4.300661 0.000000 9.979817 2.471305 4.505164 5.291882 3.738976 2.713636 4.927035 5.109570 3.845722 6.167429 6.456046 4.310978 7.322470 7.445814 3.936879 4.476300 5.430283 2.135108 3.975969 3.388806 6.332814 6.210661 1.091538 7.684585 7.587915 8.225544 4.804442 5.787006 4.069825 4.256986 6.384189 6.867749 8.267220 8.463035 4.333557 3.645420 4.198595 6.149571 5.906282 0.000000 8.573941 3.694951 5.566982 4.998337 4.190743 3.344531 5.891652 5.767626 5.120446 7.152741 6.955128 4.755027 8.141958 8.053570 4.627448 4.392518 4.108831 2.161618 2.722063 2.738901 5.245283 4.652913 1.088807 6.509330 6.043602 6.838192 5.994966 5.041332 5.539941 5.554378 7.507530 7.162647 9.119066 8.978661 3.983613 2.061030 3.793428 5.335257 4.223078 1.773190 0.000000 9.562569 2.749925 3.872879 4.028084 2.443696 2.863581 4.687345 4.374133 4.084695 6.052883 5.579087 3.201236 6.973232 6.769669 2.869427 3.068605 5.078128 2.146496 3.670777 3.238442 6.007299 5.809744 1.093288 7.327351 7.169502 7.824535 4.369059 4.439273 4.363393 4.810199 6.554678 5.746808 8.010207 7.691748 2.683777 3.283278 4.102703 5.882339 5.501807 1.751439 1.777729 0.000000 2.861851 8.357816 10.574541 6.517280 9.777373 6.979434 8.791377 8.580491 9.002551 9.207950 8.804472 8.449503 9.436398 9.237438 9.573373 7.521051 3.418802 6.535717 4.677281 5.102306 2.151593 3.862687 7.617319 1.082586 3.398593 2.149761 11.739358 5.723242 10.045278 8.942651 9.564268 8.867821 9.957695 9.621431 7.737422 5.556114 4.590143 2.455687 4.947589 8.445324 7.395985 8.107543 0.000000 2.865631 9.331934 11.304724 7.801487 9.761132 8.169706 10.608654 10.197939 10.462681 11.488472 10.733509 9.443853 11.975307 11.614038 10.086422 8.319805 3.423711 7.123392 4.627905 5.879983 3.871458 2.156091 7.417878 3.400628 1.082453 2.148537 12.121300 6.653777 11.296408 10.644643 11.934530 10.608203 12.757434 12.147417 7.956824 4.670866 6.188363 4.954332 2.470149 8.284592 6.654910 7.849615 4.289137 0.000000 13.324175 3.693495 2.085875 6.230530 2.647106 4.957848 4.706205 4.686157 4.010559 5.859201 5.835311 4.014115 6.805207 6.795079 2.661907 4.967522 8.831882 5.216599 7.410444 6.625959 9.570921 9.668380 4.490769 10.931753 11.021570 11.587707 1.091804 7.224769 3.272657 4.889918 6.225062 6.170914 7.737994 7.720729 4.936722 7.128252 7.171028 9.197433 9.364304 4.050007 5.338941 3.872190 11.575178 11.720876 0.000000 14.425445 4.463679 2.021082 6.723717 3.696138 5.775482 4.538004 4.582684 4.187900 5.392056 5.473269 4.363553 6.158550 6.195501 3.239768 5.562585 10.020474 6.344381 8.651619 7.714993 10.582936 10.976676 5.932939 11.931881 12.288421 12.716399 1.088345 7.914122 3.261781 5.039915 5.751347 5.872206 6.975148 7.031381 5.779819 8.524085 8.065127 10.071653 10.786395 5.544281 6.883612 5.312693 12.460476 13.055844 1.793628 0.000000 13.909344 4.838507 2.088524 6.230978 2.616747 5.975103 5.182623 4.764111 4.984197 6.266781 5.586461 4.035854 6.902422 6.601646 2.660737 4.949189 9.581763 6.237259 8.246505 7.525407 10.275211 10.381787 5.593085 11.581659 11.680558 12.222766 1.091217 7.227787 4.310838 5.991746 6.840273 5.674944 7.841234 7.360771 4.874202 7.974280 8.027685 9.908393 10.093242 5.424366 6.399865 4.729927 12.195953 12.358080 1.777009 1.791779 0.000000 7.818870 5.912935 6.107737 2.090339 4.860337 5.299658 5.962112 4.816136 6.585217 6.915167 4.858976 3.960433 6.952200 6.007808 4.869302 2.648645 4.929576 4.911159 4.613617 4.624776 5.200430 5.530258 5.290103 5.990412 6.284029 6.483232 7.188355 1.094772 7.222270 7.322496 7.836929 4.263037 7.892576 6.355368 2.464800 4.812045 4.827952 5.144880 5.725020 6.299041 5.478936 4.765525 6.494068 6.967099 7.381850 8.069941 7.167342 0.000000 6.879359 5.913243 6.721101 2.027025 5.895517 5.003110 5.693985 4.769248 6.423900 6.397525 4.683121 4.385520 6.348401 5.539899 5.620192 3.234133 4.327212 4.797667 4.303434 4.163930 4.126944 5.178256 5.638878 4.832545 5.765290 5.603730 7.972347 1.088353 7.259729 6.945328 7.240352 4.305572 7.164080 5.842782 3.538720 4.884246 3.977379 3.864696 5.694022 6.624242 5.877065 5.406218 5.121556 6.612898 8.157602 8.741903 8.159336 1.783225 0.000000 6.724119 5.003611 6.101208 2.085796 4.880562 4.099764 5.535138 4.726252 5.864595 6.527849 5.132033 3.932403 6.836946 6.205183 4.867860 2.683173 3.234948 3.511029 2.856006 2.926667 3.604584 4.038817 4.101435 4.603504 4.957258 5.187490 7.185012 1.093106 6.639096 6.430806 7.283944 4.898329 7.770131 6.756172 2.597165 3.222314 3.185969 3.572911 4.319888 5.154927 4.189313 3.914854 5.226780 5.769702 7.161073 8.064553 7.385084 1.795147 1.781017 0.000000 C22H22ClNO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7708,1.0001,.2509;-2.3117,-1.005,-1.6149;-4.5767,-1.2138,.534;-.5664,.9441,1.7073;-2.9678,-2.3991,1.5711;-1.0354,-.4527,-1.633;-3.3712,1.1777,-1.0257;-3.092,1.1288,.3535;-3.282,-.0129,-1.9599;-3.8091,2.3812,-1.5865;-3.2578,2.2939,1.1146;-2.5876,-.0863,1.0493;-3.9867,3.5256,-.8155;-3.7058,3.4813,.5473;-3.3528,-1.3476,1.0953;-1.3941,-.1096,1.6766;3.6006,-.7239,-.4295;-.1458,-1.2951,-1.2209;2.279,-1.3253,-.6177;1.188,-.7182,-1.1218;3.8832,.6277,-.7004;4.648,-1.5213,.0616;-.4709,-2.709,-.8252;5.1506,1.1554,-.4969;5.9234,-1.0071,.2711;6.1661,.3326,-.0111;-5.3762,-2.4073,.4954;.7187,.7156,2.3011;-4.223,-.5671,-1.9451;-3.0916,.3347,-2.9803;-4.0068,2.4233,-2.6532;-3.0308,2.2549,2.1734;-4.329,4.4444,-1.2782;-3.8299,4.3643,1.1641;-1.0637,-1.0151,2.1798;2.2021,-2.3589,-.2935;1.235,.3147,-1.4519;3.1051,1.2827,-1.0729;4.4613,-2.5672,.2815;-1.1111,-3.1648,-1.5827;.4254,-3.3165,-.7107;-1.0356,-2.7242,.1108;5.3551,2.197,-.7095;6.7196,-1.636,.6483;-4.8755,-3.1821,-.0887;-6.3126,-2.1147,.0241;-5.5553,-2.7833,1.504;.6135,.3728,3.3355;1.234,1.6741,2.2859;1.287,-.0127,1.7168; 0.3146454 0.0718878 0.0668101 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114416503 -1667.76114416522 -0.000000000185 -1667.76114417 2 1.661683263194e+03 -9.282917503011e+03 3.266449806863e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15566 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 150 IRICut= 375 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.36% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.34D+02 1.89D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 1.41D+02 1.72D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.68D+00 1.40D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 8.39D-03 1.07D-02. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 2.14D-05 3.11D-04. 140 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.37D-08 1.06D-05. 62 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.32D-11 3.42D-07. 7 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.53D-14 1.55D-08. 1 vectors produced by pass 8 Test12= 6.78D-14 1.00D-09 XBig12= 5.04D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 960 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.686 0.465 294.855 53.881 -9.524 226.247 626.341 -6.597 470.513 109.734 -26.134 377.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT191450.300S 2022-04-30T10:13:19.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24576 -10.23560 -10.22745 -10.22368 -10.22170 -10.20630 -10.19966 -10.19923 -10.19800 -10.19756 -10.19504 -10.19188 -10.18871 -10.18613 -10.18370 -10.17453 -10.17386 -10.17292 -10.17221 -10.17063 -9.47552 -7.24007 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01485 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77496 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60077 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49572 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44454 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 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4.44125 4.58063 4.80669 4.82566 4.86322 5.08310 5.09342 5.12324 5.20358 5.25877 5.41474 5.44793 5.52678 5.65986 5.79618 5.80420 5.90889 9.77577 23.54228 23.64045 23.77539 23.80777 23.86999 23.88912 23.91428 23.92027 23.92449 23.93388 23.93654 23.97787 23.99281 24.01554 24.02627 24.06548 24.08894 24.10346 24.15990 24.19112 24.21301 24.22596 25.82414 26.12372 26.59771 35.59919 49.92078 49.95172 49.97642 50.06606 215.76667 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H 0.405519 0.203284 -0.048791 0.019653 -0.228093 -0.290890 0.485452 -0.058591 -0.461812 -0.069870 0.105440 0.230586 -0.078505 -0.440994 -0.457618 -0.504333 1.315987 -0.034585 -0.048331 -0.462591 -0.833797 -0.335645 -0.663055 -0.833019 -0.545480 0.795475 -0.180921 -0.238134 0.193322 0.150940 0.113584 0.115231 0.122620 0.123162 0.151366 0.106454 0.127446 0.130513 0.125407 0.177098 0.136863 0.213979 0.147672 0.148441 0.165007 0.153184 0.162729 0.146857 0.159600 0.182184 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.405519 0.203284 -0.048791 0.019653 -0.228093 -0.290890 0.485452 -0.058591 -0.117550 0.043715 0.220671 0.230586 0.044115 -0.317832 -0.457618 -0.352966 1.315987 -0.034585 0.058123 -0.335145 -0.703285 -0.210237 -0.135115 -0.685347 -0.397039 0.795475 0.299999 0.250507 0.00000 -1.55105773e-01 -1.45124291e-01 1.20285249e-01 4.62686236e+02 4.64508241e-01 2.94854872e+02 5.38810138e+01 -9.52369409e+00 2.26246636e+02 -5.4289 -2.0094 -1.7107 -0.0010 0.0005 0.0008 12.0863 15.6992 19.6444 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9719 15.6898 19.6362 42.6617 51.0907 60.3234 71.2550 75.5012 93.8889 97.4868 101.0115 117.5213 123.6024 132.4984 139.9120 151.2755 160.9844 175.6874 178.2476 198.0324 221.7814 253.4496 263.5336 266.3424 294.9546 312.9460 316.9799 329.5014 343.1409 370.9596 382.3517 388.6481 405.5955 416.8624 434.4451 450.0836 480.9665 501.4434 509.6422 515.8529 559.1574 568.5866 620.5235 633.6733 646.6363 664.8503 707.9431 721.7255 727.5939 746.8511 764.4393 783.2083 797.1347 827.3414 831.3345 844.7893 855.9715 868.0365 879.2334 889.5107 936.7578 946.0733 948.9905 960.9793 961.9094 977.7498 995.3881 996.4292 1024.7243 1027.1036 1030.6109 1042.4141 1050.2081 1058.8687 1072.5575 1092.8709 1103.6814 1130.1376 1143.0365 1154.1489 1172.6851 1173.0157 1194.7152 1201.2654 1213.4308 1214.6779 1215.5683 1235.2966 1269.7859 1289.0886 1295.5422 1307.9525 1317.5674 1318.4214 1322.6735 1326.9712 1346.6790 1367.0803 1400.2235 1408.7785 1417.1690 1439.5053 1467.5938 1473.6517 1474.7073 1478.7130 1481.8567 1482.9423 1492.8883 1497.7619 1499.5552 1502.9855 1523.3183 1524.2910 1597.5958 1609.6862 1624.8342 1636.8889 1641.7922 1663.5204 1678.7997 1742.8130 3016.5705 3030.0012 3041.2711 3046.9400 3088.5956 3090.0538 3104.0149 3112.8827 3132.9358 3141.3888 3146.3191 3146.9645 3148.6647 3149.4491 3162.7782 3164.0800 3164.8665 3177.8023 3181.8333 3188.8151 3198.5701 3200.1745 7.1212 3.8073 5.4257 5.1092 5.9049 5.1685 4.4877 4.3409 2.5268 2.7970 2.5497 3.0701 2.8975 1.3811 3.4019 1.3161 1.9061 4.0712 3.6773 4.4950 5.6101 4.7043 4.8757 4.0633 3.7971 3.6238 3.9495 3.5053 3.8591 3.8968 5.2194 5.9315 6.2808 3.0447 7.4044 3.3553 4.9663 2.9587 4.1227 4.4726 3.0449 4.4925 5.4601 5.5160 7.0879 6.1258 4.8929 3.7780 4.3293 1.5455 4.0341 5.8450 3.1726 1.3709 1.3811 4.3573 4.4641 3.9225 1.4147 1.9828 5.1109 3.5144 1.6022 1.3405 1.5276 1.3607 1.3059 1.1233 6.9383 3.7259 2.4432 2.2374 1.5977 3.1776 3.7712 2.7742 3.1376 2.5935 1.4214 2.4120 1.2739 1.2725 1.1352 1.5882 1.7210 1.3943 2.0090 2.2028 1.9039 2.2998 1.6049 2.3571 2.3015 2.4963 3.0468 1.4571 2.1200 1.9337 1.4237 1.4297 1.2428 2.5651 1.2011 1.1757 1.6102 1.3567 1.0815 1.0446 1.0460 1.0542 1.1116 1.0497 2.2507 2.4393 6.2754 5.9779 6.0092 7.3663 5.6154 6.5349 5.0472 10.0745 1.0347 1.0631 1.0297 1.0367 1.1003 1.1047 1.0989 1.1066 1.1015 1.1008 1.1058 1.0930 1.0873 1.0897 1.0884 1.0878 1.0879 1.0925 1.0875 1.0973 1.0937 1.0949 0.0006 0.0006 0.0012 0.0055 0.0091 0.0111 0.0134 0.0146 0.0131 0.0157 0.0153 0.0250 0.0261 0.0143 0.0392 0.0177 0.0291 0.0740 0.0688 0.1039 0.1626 0.1780 0.1995 0.1698 0.1946 0.2091 0.2338 0.2242 0.2677 0.3159 0.4496 0.5279 0.6088 0.3117 0.8234 0.4005 0.6769 0.4383 0.6309 0.7012 0.5609 0.8557 1.2387 1.3050 1.7462 1.5954 1.4448 1.1595 1.3504 0.5079 1.3889 2.1125 1.1878 0.5529 0.5624 1.8322 1.9271 1.7413 0.6444 0.9244 2.6424 1.8533 0.8502 0.7293 0.8328 0.7664 0.7623 0.6571 4.2926 2.3159 1.5290 1.4324 1.0383 2.0991 2.5561 1.9522 2.2518 1.9516 1.0941 1.8930 1.0322 1.0316 0.9547 1.3503 1.4930 1.2121 1.7490 1.9805 1.8087 2.2516 1.5871 2.3758 2.3540 2.5566 3.1405 1.5117 2.2652 2.1292 1.6446 1.6718 1.4707 3.1318 1.5242 1.5042 2.0632 1.7478 1.3992 1.3535 1.3736 1.3934 1.4727 1.3972 3.0771 3.3393 9.4367 9.1260 9.3472 11.6289 8.9180 10.6548 8.3810 18.0291 5.5476 5.7508 5.6114 5.6705 6.1840 6.2148 6.2379 6.3179 6.3697 6.4002 6.4495 6.3777 6.3510 6.3685 6.4146 6.4165 6.4201 6.5005 6.4871 6.5739 6.5927 6.6063 0.0075 0.0492 0.1289 0.0269 1.4743 0.3719 1.1810 0.6112 0.7750 0.4396 6.3453 1.6152 0.5387 1.3358 0.5808 0.5509 0.7690 0.6042 0.9839 0.1623 2.6819 7.7484 0.6508 3.3989 0.7678 20.9954 6.5502 0.2723 1.8265 8.2450 4.5766 1.5613 2.9651 0.0101 47.4653 1.1617 1.8180 10.1460 1.8400 17.6319 6.3584 7.5767 3.3052 4.2501 0.4429 7.9670 1.8355 1.3545 2.2000 36.4598 8.5260 29.3180 19.9397 19.2700 18.2856 23.8386 39.3702 2.4280 0.8191 9.5918 1.2981 64.0577 1.6523 1.9525 31.4645 0.4361 0.3578 34.5668 11.9485 34.2579 148.5288 96.1500 6.0250 25.8329 101.5314 43.7301 81.7477 123.2408 4.0445 462.1459 1.7767 0.3197 0.5461 8.9512 172.8090 1.7994 10.3849 2.5858 206.5762 21.8182 100.4049 31.4199 1.9959 19.9627 22.6901 0.7438 7.8382 12.5140 3.9180 49.2969 13.5118 6.9178 19.2903 12.9773 5.5333 8.4854 5.3015 6.6763 12.8042 6.2773 17.6909 13.0657 85.1056 16.3508 0.4412 1.5428 0.9647 15.5215 2.6426 255.8637 5.6288 238.9097 60.7924 63.3474 44.7468 14.5061 9.5306 19.2218 5.8094 20.4788 8.6884 6.4930 13.5782 3.1469 8.9879 7.1124 1.9981 5.7264 18.5171 22.9537 2.6056 18.1212 4.6545 1.5408 -0.13 0.03 0.17 -0.06 -0.02 -0.04 0.08 0.01 0.09 0.15 0.02 -0.14 0.14 0.02 0.02 -0.06 -0.03 -0.07 -0.01 -0.00 0.01 0.07 0.01 -0.01 -0.07 -0.01 0.01 -0.03 -0.00 0.02 0.12 0.02 -0.01 0.11 0.01 -0.02 0.02 0.00 0.02 0.09 0.01 0.01 0.11 0.01 0.03 0.14 0.02 -0.08 -0.07 -0.02 -0.04 -0.05 -0.04 -0.11 -0.06 -0.04 -0.09 -0.06 -0.04 -0.10 -0.09 -0.01 0.01 -0.08 -0.02 -0.02 -0.04 -0.05 -0.12 -0.11 0.00 0.07 -0.09 -0.00 0.04 -0.11 0.01 0.08 0.08 0.01 0.15 0.15 0.04 -0.14 -0.07 0.01 0.06 -0.11 -0.01 -0.00 -0.10 -0.01 0.04 0.18 0.02 -0.02 -0.01 -0.00 0.04 0.13 0.02 0.01 0.16 0.03 -0.08 -0.06 -0.04 -0.10 -0.06 -0.04 -0.09 -0.09 -0.02 -0.00 -0.07 -0.03 -0.06 -0.14 -0.01 -0.06 -0.04 -0.07 -0.25 0.07 -0.07 -0.05 -0.12 0.01 0.10 -0.10 0.00 0.05 0.05 0.01 0.12 0.05 0.01 0.19 0.13 0.02 0.16 0.16 0.13 -0.11 0.17 0.03 -0.23 0.13 -0.02 -0.09 -0.01 0.03 -0.02 0.00 -0.03 0.01 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.04 0.01 0.02 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.02 0.00 -0.02 0.01 -0.03 -0.00 0.04 -0.01 -0.03 0.03 0.01 -0.03 -0.01 0.00 -0.00 0.06 0.00 -0.05 0.05 0.01 -0.05 -0.03 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.02 0.00 -0.02 0.02 0.01 -0.02 0.01 -0.00 -0.02 0.03 -0.08 0.05 0.23 0.06 -0.05 -0.19 -0.00 -0.02 0.03 -0.08 0.07 0.22 0.06 -0.04 -0.21 -0.01 0.02 -0.01 -0.04 0.04 0.02 -0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.04 -0.01 0.04 -0.02 -0.04 0.03 0.02 -0.03 0.07 0.00 -0.06 0.07 0.02 -0.06 -0.03 -0.01 0.02 0.02 -0.03 -0.02 -0.01 -0.02 0.04 -0.13 0.09 0.42 0.12 -0.09 -0.35 0.03 -0.04 0.01 -0.01 -0.01 0.08 -0.05 -0.01 0.00 -0.14 0.11 0.38 0.12 -0.07 -0.38 -0.05 0.03 0.03 -0.04 0.05 0.02 -0.05 0.05 0.02 -0.02 -0.01 0.02 0.01 -0.05 0.00 -0.01 -0.06 0.04 0.05 -0.12 0.01 0.01 0.04 0.00 0.07 -0.06 -0.01 -0.04 0.14 -0.03 0.12 0.03 0.02 0.01 0.04 0.01 -0.06 0.01 0.00 -0.06 0.02 0.00 0.00 0.02 -0.01 -0.13 -0.01 0.01 -0.13 0.00 0.01 0.01 0.04 -0.00 -0.20 -0.03 0.02 -0.20 -0.02 0.02 0.07 0.00 0.00 0.02 0.10 -0.02 0.01 -0.02 0.01 0.01 0.04 -0.01 0.00 0.01 -0.00 0.01 0.03 0.01 0.02 0.00 0.11 0.02 -0.06 -0.08 0.02 0.03 -0.03 0.03 -0.03 0.11 0.03 -0.09 -0.08 0.04 -0.08 0.01 0.13 -0.10 -0.01 -0.01 0.21 -0.07 0.01 0.00 -0.04 0.02 0.04 -0.00 -0.13 -0.02 0.01 -0.13 0.01 0.01 -0.26 -0.05 0.02 -0.26 -0.03 0.02 0.07 0.12 -0.02 -0.01 0.00 -0.03 0.02 0.04 0.02 0.01 0.04 0.18 0.01 -0.08 -0.15 -0.05 0.07 0.01 0.02 0.01 -0.13 0.10 0.00 0.02 0.04 -0.01 0.18 0.03 -0.13 -0.15 0.18 -0.08 -0.01 0.12 -0.16 -0.02 0.14 -0.11 -0.01 0.03 0.20 -0.06 -0.06 0.23 -0.07 0.01 0.24 -0.08 0.05 -0.01 0.13 0.05 0.00 0.00 -0.10 0.05 0.10 0.00 -0.05 -0.09 -0.09 -0.00 0.04 0.03 0.04 -0.01 -0.03 -0.03 -0.00 -0.04 -0.02 -0.00 0.00 -0.03 0.01 -0.05 -0.04 -0.01 -0.07 -0.02 -0.00 -0.04 -0.02 -0.00 -0.08 -0.04 -0.01 -0.09 -0.03 -0.01 -0.08 0.01 0.05 -0.02 -0.04 -0.04 0.08 0.02 -0.11 0.05 0.05 -0.02 0.07 0.03 -0.12 0.05 0.05 -0.05 0.10 0.02 -0.08 0.06 -0.00 -0.10 0.05 0.05 -0.02 0.09 0.01 -0.02 0.05 -0.01 -0.03 0.07 -0.00 0.02 -0.17 0.09 0.21 0.01 -0.06 -0.10 0.03 -0.07 0.03 -0.03 -0.04 0.00 -0.04 -0.04 -0.01 -0.08 -0.02 -0.00 -0.10 -0.05 -0.02 -0.12 -0.04 -0.01 -0.02 -0.03 -0.04 0.08 0.01 -0.17 0.03 0.07 0.00 0.12 0.03 -0.10 0.04 -0.00 -0.13 0.22 -0.01 -0.13 0.05 0.09 0.18 -0.14 0.07 -0.14 0.11 0.01 0.01 0.03 -0.02 -0.01 -0.25 0.03 0.23 -0.18 0.12 0.25 -0.14 0.16 0.24 0.01 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF35 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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3.936879 4.476300 5.430283 2.135108 3.975969 3.388806 6.332814 6.210661 1.091538 7.684585 7.587915 8.225544 4.804442 5.787006 4.069825 4.256986 6.384189 6.867749 8.267220 8.463035 4.333557 3.645420 4.198595 6.149571 5.906282 0.000000 8.573941 3.694951 5.566982 4.998337 4.190743 3.344531 5.891652 5.767626 5.120446 7.152741 6.955128 4.755027 8.141958 8.053570 4.627448 4.392518 4.108831 2.161618 2.722063 2.738901 5.245283 4.652913 1.088807 6.509330 6.043602 6.838192 5.994966 5.041332 5.539941 5.554378 7.507530 7.162647 9.119066 8.978661 3.983613 2.061030 3.793428 5.335257 4.223078 1.773190 0.000000 9.562569 2.749925 3.872879 4.028084 2.443696 2.863581 4.687345 4.374133 4.084695 6.052883 5.579087 3.201236 6.973232 6.769669 2.869427 3.068605 5.078128 2.146496 3.670777 3.238442 6.007299 5.809744 1.093288 7.327351 7.169502 7.824535 4.369059 4.439273 4.363393 4.810199 6.554678 5.746808 8.010207 7.691748 2.683777 3.283278 4.102703 5.882339 5.501807 1.751439 1.777729 0.000000 2.861851 8.357816 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6.399865 4.729927 12.195953 12.358080 1.777009 1.791779 0.000000 7.818870 5.912935 6.107737 2.090339 4.860337 5.299658 5.962112 4.816136 6.585217 6.915167 4.858976 3.960433 6.952200 6.007808 4.869302 2.648645 4.929576 4.911159 4.613617 4.624776 5.200430 5.530258 5.290103 5.990412 6.284029 6.483232 7.188355 1.094772 7.222270 7.322496 7.836929 4.263037 7.892576 6.355368 2.464800 4.812045 4.827952 5.144880 5.725020 6.299041 5.478936 4.765525 6.494068 6.967099 7.381850 8.069941 7.167342 0.000000 6.879359 5.913243 6.721101 2.027025 5.895517 5.003110 5.693985 4.769248 6.423900 6.397525 4.683121 4.385520 6.348401 5.539899 5.620192 3.234133 4.327212 4.797667 4.303434 4.163930 4.126944 5.178256 5.638878 4.832545 5.765290 5.603730 7.972347 1.088353 7.259729 6.945328 7.240352 4.305572 7.164080 5.842782 3.538720 4.884246 3.977379 3.864696 5.694022 6.624242 5.877065 5.406218 5.121556 6.612898 8.157602 8.741903 8.159336 1.783225 0.000000 6.724119 5.003611 6.101208 2.085796 4.880562 4.099764 5.535138 4.726252 5.864595 6.527849 5.132033 3.932403 6.836946 6.205183 4.867860 2.683173 3.234948 3.511029 2.856006 2.926667 3.604584 4.038817 4.101435 4.603504 4.957258 5.187490 7.185012 1.093106 6.639096 6.430806 7.283944 4.898329 7.770131 6.756172 2.597165 3.222314 3.185969 3.572911 4.319888 5.154927 4.189313 3.914854 5.226780 5.769702 7.161073 8.064553 7.385084 1.795147 1.781017 0.000000 C22H22ClNO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7708,1.0001,.2509;-2.3117,-1.005,-1.6149;-4.5767,-1.2138,.534;-.5664,.9441,1.7073;-2.9678,-2.3991,1.5711;-1.0354,-.4527,-1.633;-3.3712,1.1777,-1.0257;-3.092,1.1288,.3535;-3.282,-.0129,-1.9599;-3.8091,2.3812,-1.5865;-3.2578,2.2939,1.1146;-2.5876,-.0863,1.0493;-3.9867,3.5256,-.8155;-3.7058,3.4813,.5473;-3.3528,-1.3476,1.0953;-1.3941,-.1096,1.6766;3.6006,-.7239,-.4295;-.1458,-1.2951,-1.2209;2.279,-1.3253,-.6177;1.188,-.7182,-1.1218;3.8832,.6277,-.7004;4.648,-1.5213,.0616;-.4709,-2.709,-.8252;5.1506,1.1554,-.4969;5.9234,-1.0071,.2711;6.1661,.3326,-.0111;-5.3762,-2.4073,.4954;.7187,.7156,2.3011;-4.223,-.5671,-1.9451;-3.0916,.3347,-2.9803;-4.0068,2.4233,-2.6532;-3.0308,2.2549,2.1734;-4.329,4.4444,-1.2782;-3.8299,4.3643,1.1641;-1.0637,-1.0151,2.1798;2.2021,-2.3589,-.2935;1.235,.3147,-1.4519;3.1051,1.2827,-1.0729;4.4613,-2.5672,.2815;-1.1111,-3.1648,-1.5827;.4254,-3.3165,-.7107;-1.0356,-2.7242,.1108;5.3551,2.197,-.7095;6.7196,-1.636,.6483;-4.8755,-3.1821,-.0887;-6.3126,-2.1147,.0241;-5.5553,-2.7833,1.504;.6135,.3728,3.3355;1.234,1.6741,2.2859;1.287,-.0127,1.7168; 0.3146454 0.0718878 0.0668101 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114416517 -1667.76114417 1 1.661683263118e+03 -9.282917502454e+03 3.266449806382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT1137.400S 2022-04-30T10:14:36.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24576 -10.23560 -10.22745 -10.22368 -10.22170 -10.20630 -10.19966 -10.19923 -10.19800 -10.19756 -10.19504 -10.19188 -10.18871 -10.18613 -10.18370 -10.17453 -10.17386 -10.17292 -10.17221 -10.17063 -9.47552 -7.24007 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01485 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77496 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60077 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49572 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44454 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 -0.39976 -0.38938 -0.38625 -0.37819 -0.37477 -0.37034 -0.36599 -0.36434 -0.36115 -0.35882 -0.35573 -0.34694 -0.34243 -0.32394 -0.31581 -0.30635 -0.28702 -0.28371 -0.28084 -0.27244 -0.25995 -0.24861 -0.23117 -0.22305 -0.07482 -0.04271 -0.03667 -0.01651 -0.01337 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02154 0.02935 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04880 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07747 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09787 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12361 0.12490 0.12966 0.13142 0.13594 0.13892 0.14041 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16172 0.16297 0.16419 0.16702 0.16973 0.17078 0.17382 0.17592 0.17940 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20122 0.20236 0.20343 0.20535 0.20801 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22224 0.22395 0.22575 0.22759 0.23004 0.23168 0.23255 0.23861 0.24040 0.24278 0.24300 0.24798 0.25228 0.25607 0.25781 0.25936 0.26061 0.26589 0.26675 0.27052 0.27598 0.27716 0.28069 0.28253 0.28522 0.28524 0.29545 0.29675 0.29753 0.30117 0.30206 0.30344 0.30928 0.31303 0.31715 0.31938 0.32278 0.32701 0.32892 0.33496 0.33535 0.34062 0.34271 0.34526 0.35044 0.35299 0.35728 0.36080 0.36490 0.36833 0.36899 0.37626 0.37905 0.38427 0.38618 0.39375 0.39681 0.40071 0.40398 0.40751 0.41124 0.41550 0.42085 0.43037 0.44404 0.44809 0.44922 0.45227 0.45565 0.46047 0.46285 0.46301 0.46954 0.47563 0.48028 0.48426 0.49327 0.49741 0.50387 0.50550 0.51497 0.51822 0.52721 0.53247 0.53619 0.54193 0.54540 0.54939 0.55166 0.55265 0.55566 0.56103 0.56479 0.57248 0.57405 0.57781 0.58096 0.58316 0.58713 0.58994 0.59436 0.59863 0.60463 0.61210 0.61857 0.61980 0.63316 0.63542 0.64117 0.64482 0.64995 0.65686 0.65809 0.66059 0.66473 0.66759 0.66772 0.67398 0.67688 0.68208 0.68706 0.69123 0.69637 0.70252 0.70550 0.70938 0.71474 0.71982 0.72092 0.72361 0.72578 0.73136 0.73580 0.73757 0.74301 0.74596 0.74973 0.75783 0.76326 0.76393 0.76736 0.76936 0.77387 0.78184 0.78740 0.79060 0.79497 0.80281 0.80397 0.81602 0.82553 0.82777 0.83398 0.83660 0.84059 0.84313 0.84862 0.85006 0.85593 0.86122 0.86509 0.86822 0.87651 0.88331 0.88703 0.89622 0.90963 0.91000 0.91955 0.92585 0.92964 0.93713 0.94232 0.94561 0.95485 0.96022 0.96445 0.97117 0.97729 0.98990 0.99738 1.00317 1.00704 1.01687 1.02029 1.02953 1.03397 1.04050 1.04478 1.05670 1.06230 1.06743 1.06939 1.07598 1.07762 1.08279 1.08668 1.09484 1.09849 1.10370 1.11038 1.11657 1.12425 1.12986 1.13841 1.15832 1.16413 1.16789 1.17857 1.17955 1.18826 1.20779 1.21552 1.22331 1.23315 1.23685 1.24680 1.25317 1.27485 1.28476 1.28796 1.29584 1.31240 1.31281 1.32473 1.33259 1.33689 1.34839 1.37383 1.38094 1.38634 1.39107 1.41670 1.42068 1.43047 1.43503 1.44134 1.45399 1.45687 1.46959 1.47591 1.47800 1.48196 1.48501 1.49377 1.50031 1.50646 1.51859 1.53099 1.53433 1.53854 1.53990 1.54565 1.55062 1.55316 1.56205 1.56617 1.57153 1.57900 1.58273 1.58388 1.59253 1.60406 1.60827 1.61383 1.61641 1.61928 1.63409 1.64158 1.64923 1.65200 1.65714 1.66738 1.67616 1.67917 1.69678 1.70401 1.70487 1.70916 1.71255 1.72281 1.72725 1.72924 1.73717 1.74538 1.74865 1.75450 1.75839 1.76268 1.78015 1.78259 1.79169 1.79634 1.79823 1.81313 1.83064 1.83372 1.84020 1.84266 1.85673 1.85929 1.86482 1.87558 1.88030 1.89011 1.89805 1.90648 1.91254 1.91437 1.92249 1.92950 1.93420 1.94942 1.95026 1.95902 1.96165 1.96649 1.97020 1.97707 1.98093 1.98909 1.99843 2.00919 2.02265 2.03648 2.04705 2.05083 2.05370 2.05805 2.06450 2.07222 2.07659 2.08327 2.08839 2.10197 2.10874 2.11978 2.13592 2.13992 2.15266 2.16490 2.16818 2.18215 2.18780 2.20228 2.21537 2.22509 2.22887 2.24975 2.25090 2.26088 2.26446 2.28142 2.30598 2.31036 2.32630 2.34172 2.34923 2.37133 2.38903 2.39317 2.39600 2.40433 2.41217 2.42279 2.43183 2.43977 2.44172 2.45847 2.47072 2.48487 2.49080 2.50426 2.51719 2.52163 2.52951 2.53815 2.54250 2.54661 2.55279 2.56127 2.57832 2.58726 2.59825 2.60756 2.61799 2.62073 2.63210 2.64376 2.64802 2.65418 2.65658 2.67064 2.68065 2.69384 2.69972 2.70456 2.70591 2.71470 2.72559 2.72770 2.74352 2.74759 2.74987 2.75454 2.75846 2.76750 2.77473 2.78333 2.78546 2.79133 2.79849 2.80461 2.81222 2.81390 2.82714 2.83702 2.84407 2.84730 2.84839 2.87358 2.87492 2.88213 2.88599 2.90404 2.90845 2.91337 2.92226 2.93144 2.94032 2.95257 2.96468 2.98700 2.99014 3.00918 3.01804 3.03765 3.04091 3.05316 3.05622 3.06415 3.08107 3.08963 3.10279 3.12050 3.12825 3.13399 3.14098 3.16539 3.18394 3.19431 3.19765 3.21906 3.22370 3.23140 3.25129 3.25803 3.27696 3.28133 3.32642 3.33601 3.36276 3.38372 3.38865 3.40957 3.42897 3.43546 3.44498 3.46488 3.49248 3.54611 3.56167 3.58719 3.59227 3.60067 3.61162 3.62890 3.65460 3.68096 3.77264 3.78518 3.79240 3.79646 3.80873 3.81442 3.84956 3.86269 3.86902 3.88703 3.93082 3.99136 4.01084 4.02657 4.04481 4.04991 4.07119 4.08927 4.10537 4.13418 4.13711 4.15409 4.16024 4.20931 4.30328 4.33590 4.37122 4.41871 4.44125 4.58063 4.80669 4.82566 4.86322 5.08310 5.09342 5.12324 5.20358 5.25877 5.41474 5.44793 5.52678 5.65986 5.79618 5.80420 5.90889 9.77577 23.54228 23.64045 23.77539 23.80777 23.86999 23.88912 23.91428 23.92027 23.92449 23.93388 23.93654 23.97787 23.99281 24.01554 24.02627 24.06548 24.08894 24.10346 24.15990 24.19112 24.21301 24.22596 25.82414 26.12372 26.59771 35.59919 49.92078 49.95172 49.97642 50.06606 215.76667 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H 0.405519 0.203284 -0.048791 0.019653 -0.228093 -0.290890 0.485452 -0.058591 -0.461812 -0.069870 0.105440 0.230586 -0.078505 -0.440994 -0.457618 -0.504333 1.315987 -0.034585 -0.048331 -0.462591 -0.833797 -0.335645 -0.663055 -0.833019 -0.545480 0.795475 -0.180921 -0.238134 0.193322 0.150940 0.113584 0.115231 0.122620 0.123162 0.151366 0.106454 0.127446 0.130513 0.125407 0.177098 0.136863 0.213979 0.147672 0.148441 0.165007 0.153184 0.162729 0.146857 0.159600 0.182184 -0.00000 -0.3942 -0.3689 0.3057 0.6205 -176.4912 -165.0586 -169.3767 -4.5087 8.8596 1.7627 -6.1824 5.2502 0.9322 -4.5087 8.8596 1.7627 -204.7411 4.9351 19.3517 -1.7142 -66.7854 -16.2965 -24.9087 15.9628 -10.6335 -16.9307 -17187.3889 -2974.0190 -1562.8057 141.4001 151.4888 -11.9134 42.8679 66.0383 5.8446 -3010.5245 -3034.5294 -790.1279 -73.7287 47.5608 -2.2320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-30T00:00:00.000 0 Wavefunction enoxystrobin CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=4.288e-09 Dipole=-0.1009945,-0.2015662,-0.0935871 Quadrupole=-1.2513757,-2.8225075,4.0738832,-7.7262373,-1.0980201,-0.8933472 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1847682294 1.7472114413 2.3956159376 0 -2.163102241 0.4193031392 -2.0779483238 0 -4.096062459 -1.9990256248 -1.6230946888 0 -0.690681903 -1.2286451366 1.5274798732 0 -2.149754002 -3.1112514252 -1.8325373264 0 -1.0795387904 0.943351414 -1.3810972369 0 -3.6932277832 0.6827223757 -0.1226567549 0 -3.2888319936 -0.480320216 0.560233909 0 -3.3833704826 0.9722042918 -1.5780816665 0 -4.4752503098 1.6264240524 0.5499608394 0 -3.6811166683 -0.6466392593 1.8953835018 0 -2.4277814496 -1.533116716 -0.0441527114 0 -4.8726767527 1.439870294 1.8701073727 0 -4.4693969934 0.2934295344 2.5492367837 0 -2.8340864401 -2.2994573067 -1.238357681 0 -1.2176283114 -1.8469312769 0.4614289976 0 3.5575599616 0.7132217738 -0.1734253556 0 0.0305804641 0.3837553235 -1.7352462999 0 2.4247916985 0.3367619995 -1.021142366 0 1.1734692348 0.8289226712 -0.9497347683 0 3.4562792147 1.6181003503 0.8993747874 0 4.8149169257 0.1372891745 -0.4216725594 0 0.1182167709 -0.6662738224 -2.8081006756 0 4.5574748585 1.9368438504 1.6817712536 0 5.9276798379 0.4463482305 0.353648724 0 5.7900926092 1.3475673932 1.4034459594 0 -4.560451601 -2.6680867456 -2.8070736674 0 0.6574755155 -1.5878517948 1.858423566 0 -4.1442259362 0.5179071886 -2.2165906822 0 -3.3810673106 2.0540972372 -1.7447437759 0 -4.7715569418 2.531643963 0.0287809339 0 -3.3581533339 -1.5376228898 2.4206774411 0 -5.4804830328 2.1887759735 2.3652619443 0 -4.7616182153 0.1330651521 3.5808693258 0 -0.6210936715 -2.6273704427 -0.0048067109 0 2.6466117274 -0.4286861495 -1.7588761559 0 0.9225866402 1.5930905823 -0.22097979 0 2.5054226678 2.0809604076 1.1335206285 0 4.9249644818 -0.5654570713 -1.240922652 0 -0.447638986 -0.344786224 -3.6844047683 0 1.1474655694 -0.8597780003 -3.1059337932 0 -0.3375674477 -1.5999695738 -2.4678781581 0 4.4662428698 2.6349177712 2.5041829812 0 6.8896603642 -0.0050723195 0.1474492681 0 -3.9309216075 -2.4108837581 -3.6612250041 0 -5.5788250642 -2.3156889747 -2.9594745834 0 -4.5456356857 -3.7503551914 -2.6683985105 0 0.7372095733 -2.6624822976 2.0516513195 0 0.9043428294 -1.0360467206 2.7634542536 0 1.3400650869 -1.2956729347 1.0561864886 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1848,1.7472,2.3956;-2.1631,.4193,-2.0779;-4.0961,-1.999,-1.6231;-.6907,-1.2286,1.5275;-2.1498,-3.1113,-1.8325;-1.0795,.9434,-1.3811;-3.6932,.6827,-.1227;-3.2888,-.4803,.5602;-3.3834,.9722,-1.5781;-4.4752,1.6264,.55;-3.6811,-.6466,1.8954;-2.4278,-1.5331,-.0442;-4.8727,1.4399,1.8701;-4.4694,.2934,2.5492;-2.8341,-2.2995,-1.2384;-1.2176,-1.8469,.4614;3.5576,.7132,-.1734;.0306,.3838,-1.7352;2.4248,.3368,-1.0211;1.1735,.8289,-.9497;3.4563,1.6181,.8994;4.8149,.1373,-.4217;.1182,-.6663,-2.8081;4.5575,1.9368,1.6818;5.9277,.4463,.3536;5.7901,1.3476,1.4034;-4.5605,-2.6681,-2.8071;.6575,-1.5879,1.8584;-4.1442,.5179,-2.2166;-3.3811,2.0541,-1.7447;-4.7716,2.5316,.0288;-3.3582,-1.5376,2.4207;-5.4805,2.1888,2.3653;-4.7616,.1331,3.5809;-.6211,-2.6274,-.0048;2.6466,-.4287,-1.7589;.9226,1.5931,-.221;2.5054,2.081,1.1335;4.925,-.5655,-1.2409;-.4476,-.3448,-3.6844;1.1475,-.8598,-3.1059;-.3376,-1.6,-2.4679;4.4662,2.6349,2.5042;6.8897,-.0051,.1474;-3.9309,-2.4109,-3.6612;-5.5788,-2.3157,-2.9595;-4.5456,-3.7504,-2.6684;.7372,-2.6625,2.0517;.9043,-1.036,2.7635;1.3401,-1.2957,1.0562; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF35 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 784 A 756 A 756 1201 784 105 105 2687.0818246033 50 50 50 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 -0.0585358142 0.000000 10.447909 0.000000 12.547568 3.129144 0.000000 8.463575 4.228814 4.702789 0.000000 11.340866 3.539099 2.251450 4.118594 0.000000 9.121871 1.390805 4.220848 3.650835 4.217696 0.000000 11.216311 2.496766 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6.399865 4.729927 12.195953 12.358080 1.777009 1.791779 0.000000 7.818870 5.912935 6.107737 2.090339 4.860337 5.299658 5.962112 4.816136 6.585217 6.915167 4.858976 3.960433 6.952200 6.007808 4.869302 2.648645 4.929576 4.911159 4.613617 4.624776 5.200430 5.530258 5.290103 5.990412 6.284029 6.483232 7.188355 1.094772 7.222270 7.322496 7.836929 4.263037 7.892576 6.355368 2.464800 4.812045 4.827952 5.144880 5.725020 6.299041 5.478936 4.765525 6.494068 6.967099 7.381850 8.069941 7.167342 0.000000 6.879359 5.913243 6.721101 2.027025 5.895517 5.003110 5.693985 4.769248 6.423900 6.397525 4.683121 4.385520 6.348401 5.539899 5.620192 3.234133 4.327212 4.797667 4.303434 4.163930 4.126944 5.178256 5.638878 4.832545 5.765290 5.603730 7.972347 1.088353 7.259729 6.945328 7.240352 4.305572 7.164080 5.842782 3.538720 4.884246 3.977379 3.864696 5.694022 6.624242 5.877065 5.406218 5.121556 6.612898 8.157602 8.741903 8.159336 1.783225 0.000000 6.724119 5.003611 6.101208 2.085796 4.880562 4.099764 5.535138 4.726252 5.864595 6.527849 5.132033 3.932403 6.836946 6.205183 4.867860 2.683173 3.234948 3.511029 2.856006 2.926667 3.604584 4.038817 4.101435 4.603504 4.957258 5.187490 7.185012 1.093106 6.639096 6.430806 7.283944 4.898329 7.770131 6.756172 2.597165 3.222314 3.185969 3.572911 4.319888 5.154927 4.189313 3.914854 5.226780 5.769702 7.161073 8.064553 7.385084 1.795147 1.781017 0.000000 C22H22ClNO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7708,1.0001,.2509;-2.3117,-1.005,-1.6149;-4.5767,-1.2138,.534;-.5664,.9441,1.7073;-2.9678,-2.3991,1.5711;-1.0354,-.4527,-1.633;-3.3712,1.1777,-1.0257;-3.092,1.1288,.3535;-3.282,-.0129,-1.9599;-3.8091,2.3812,-1.5865;-3.2578,2.2939,1.1146;-2.5876,-.0863,1.0493;-3.9867,3.5256,-.8155;-3.7058,3.4813,.5473;-3.3528,-1.3476,1.0953;-1.3941,-.1096,1.6766;3.6006,-.7239,-.4295;-.1458,-1.2951,-1.2209;2.279,-1.3253,-.6177;1.188,-.7182,-1.1218;3.8832,.6277,-.7004;4.648,-1.5213,.0616;-.4709,-2.709,-.8252;5.1506,1.1554,-.4969;5.9234,-1.0071,.2711;6.1661,.3326,-.0111;-5.3762,-2.4073,.4954;.7187,.7156,2.3011;-4.223,-.5671,-1.9451;-3.0916,.3347,-2.9803;-4.0068,2.4233,-2.6532;-3.0308,2.2549,2.1734;-4.329,4.4444,-1.2782;-3.8299,4.3643,1.1641;-1.0637,-1.0151,2.1798;2.2021,-2.3589,-.2935;1.235,.3147,-1.4519;3.1051,1.2827,-1.0729;4.4613,-2.5672,.2815;-1.1111,-3.1648,-1.5827;.4254,-3.3165,-.7107;-1.0356,-2.7242,.1108;5.3551,2.197,-.7095;6.7196,-1.636,.6483;-4.8755,-3.1821,-.0887;-6.3126,-2.1147,.0241;-5.5553,-2.7833,1.504;.6135,.3728,3.3355;1.234,1.6741,2.2859;1.287,-.0127,1.7168; 0.3146454 0.0718878 0.0668101 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.96D-07 NBFU= 751 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= 766 765 765 765 766 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76114416516 -1667.76114416524 -0.000000000076 -1667.76114417 2 1.661683263188e+03 -9.282917502680e+03 3.266449806538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.6695 337.88 0.0433 0.000 104 106 0.64692 105 106 0.27358 -1667.62629317 2 Singlet-A 3.8801 319.54 0.7735 0.000 104 106 -0.27463 105 106 0.62887 105 107 -0.11157 3 Singlet-A 4.2120 294.36 0.0248 0.000 99 106 0.11145 103 106 0.68404 4 Singlet-A 4.2947 288.69 0.0425 0.000 105 107 0.68128 5 Singlet-A 4.3812 282.99 0.0688 0.000 100 106 -0.30335 105 108 0.61338 6 Singlet-A 4.5171 274.48 0.0037 0.000 102 106 0.67913 103 106 -0.10812 7 Singlet-A 4.6081 269.06 0.1582 0.000 102 107 0.23335 103 107 0.14792 104 107 0.61540 8 Singlet-A 4.7449 261.30 0.0129 0.000 98 106 0.20529 99 106 0.61442 101 106 -0.16789 102 106 -0.13090 103 106 -0.10888 9 Singlet-A 4.8377 256.29 0.0139 0.000 103 107 0.57333 103 109 0.11282 104 107 -0.10562 104 109 0.21765 104 110 -0.23070 10 Singlet-A 4.8702 254.58 0.0117 0.000 99 106 0.15765 101 106 0.56165 104 108 0.15151 105 109 0.24990 105 112 0.19815 PT67819.800S 2022-04-30T11:25:21.000 -101.56097 -19.17418 -19.17173 -19.16542 -19.10241 -14.36084 -10.29895 -10.24898 -10.24576 -10.23560 -10.22745 -10.22368 -10.22170 -10.20630 -10.19966 -10.19923 -10.19800 -10.19756 -10.19504 -10.19188 -10.18871 -10.18613 -10.18370 -10.17453 -10.17386 -10.17292 -10.17221 -10.17063 -9.47552 -7.24007 -7.23040 -7.23002 -1.10565 -1.09868 -1.08994 -1.01485 -0.90591 -0.89598 -0.86581 -0.85802 -0.81500 -0.80455 -0.77496 -0.77027 -0.74797 -0.74527 -0.73889 -0.72219 -0.70528 -0.68375 -0.64632 -0.63494 -0.62366 -0.60468 -0.60077 -0.58688 -0.56091 -0.55115 -0.53562 -0.53332 -0.51563 -0.50946 -0.49882 -0.49572 -0.48774 -0.48375 -0.48246 -0.47677 -0.47606 -0.46936 -0.45652 -0.45000 -0.44844 -0.44454 -0.43779 -0.43144 -0.42430 -0.41824 -0.41625 -0.41328 -0.41125 -0.39976 -0.38938 -0.38625 -0.37819 -0.37477 -0.37034 -0.36599 -0.36434 -0.36115 -0.35882 -0.35573 -0.34694 -0.34243 -0.32394 -0.31581 -0.30635 -0.28702 -0.28371 -0.28084 -0.27244 -0.25995 -0.24861 -0.23117 -0.22305 -0.07482 -0.04271 -0.03667 -0.01651 -0.01337 -0.00777 -0.00536 0.00342 0.00562 0.00711 0.01122 0.01447 0.01917 0.02154 0.02935 0.03372 0.03470 0.03767 0.03948 0.04315 0.04660 0.04880 0.05253 0.05637 0.05796 0.05946 0.06568 0.06713 0.06812 0.07558 0.07684 0.07747 0.08071 0.08566 0.08582 0.08730 0.09018 0.09297 0.09787 0.10055 0.10576 0.10750 0.11221 0.11617 0.11842 0.11948 0.12319 0.12361 0.12490 0.12966 0.13142 0.13594 0.13892 0.14041 0.14167 0.14401 0.14603 0.14879 0.15032 0.15288 0.15875 0.16085 0.16172 0.16297 0.16419 0.16702 0.16973 0.17078 0.17382 0.17592 0.17940 0.18206 0.18464 0.18704 0.18788 0.19043 0.19168 0.19511 0.19747 0.20122 0.20236 0.20343 0.20535 0.20801 0.20928 0.21082 0.21293 0.21674 0.21859 0.22092 0.22224 0.22395 0.22575 0.22759 0.23004 0.23168 0.23255 0.23861 0.24040 0.24278 0.24300 0.24798 0.25228 0.25607 0.25781 0.25936 0.26061 0.26589 0.26675 0.27052 0.27598 0.27716 0.28069 0.28253 0.28522 0.28524 0.29545 0.29675 0.29753 0.30117 0.30206 0.30344 0.30928 0.31303 0.31715 0.31938 0.32278 0.32701 0.32892 0.33496 0.33535 0.34062 0.34271 0.34526 0.35044 0.35299 0.35728 0.36080 0.36490 0.36833 0.36899 0.37626 0.37905 0.38427 0.38618 0.39375 0.39681 0.40071 0.40398 0.40751 0.41124 0.41550 0.42085 0.43037 0.44404 0.44809 0.44922 0.45227 0.45565 0.46047 0.46285 0.46301 0.46954 0.47563 0.48028 0.48426 0.49327 0.49741 0.50387 0.50550 0.51497 0.51822 0.52721 0.53247 0.53619 0.54193 0.54540 0.54939 0.55166 0.55265 0.55566 0.56103 0.56479 0.57248 0.57405 0.57781 0.58096 0.58316 0.58713 0.58994 0.59436 0.59863 0.60463 0.61210 0.61857 0.61980 0.63316 0.63542 0.64117 0.64482 0.64995 0.65686 0.65809 0.66059 0.66473 0.66759 0.66772 0.67398 0.67688 0.68208 0.68706 0.69123 0.69637 0.70252 0.70550 0.70938 0.71474 0.71982 0.72092 0.72361 0.72578 0.73136 0.73580 0.73757 0.74301 0.74596 0.74973 0.75783 0.76326 0.76393 0.76736 0.76936 0.77387 0.78184 0.78740 0.79060 0.79497 0.80281 0.80397 0.81602 0.82553 0.82777 0.83398 0.83660 0.84059 0.84313 0.84862 0.85006 0.85593 0.86122 0.86509 0.86822 0.87651 0.88331 0.88703 0.89622 0.90963 0.91000 0.91955 0.92585 0.92964 0.93713 0.94232 0.94561 0.95485 0.96022 0.96445 0.97117 0.97729 0.98990 0.99738 1.00317 1.00704 1.01687 1.02029 1.02953 1.03397 1.04050 1.04478 1.05670 1.06230 1.06743 1.06939 1.07598 1.07762 1.08279 1.08668 1.09484 1.09849 1.10370 1.11038 1.11657 1.12425 1.12986 1.13841 1.15832 1.16413 1.16789 1.17857 1.17955 1.18826 1.20779 1.21552 1.22331 1.23315 1.23685 1.24680 1.25317 1.27485 1.28476 1.28796 1.29584 1.31240 1.31281 1.32473 1.33259 1.33689 1.34839 1.37383 1.38094 1.38634 1.39107 1.41670 1.42068 1.43047 1.43503 1.44134 1.45399 1.45687 1.46959 1.47591 1.47800 1.48196 1.48501 1.49377 1.50031 1.50646 1.51859 1.53099 1.53433 1.53854 1.53990 1.54565 1.55062 1.55316 1.56205 1.56617 1.57153 1.57900 1.58273 1.58388 1.59253 1.60406 1.60827 1.61383 1.61641 1.61928 1.63409 1.64158 1.64923 1.65200 1.65714 1.66738 1.67616 1.67917 1.69678 1.70401 1.70487 1.70916 1.71255 1.72281 1.72725 1.72924 1.73717 1.74538 1.74865 1.75450 1.75839 1.76268 1.78015 1.78259 1.79169 1.79634 1.79823 1.81313 1.83064 1.83372 1.84020 1.84266 1.85673 1.85929 1.86482 1.87558 1.88030 1.89011 1.89805 1.90648 1.91254 1.91437 1.92249 1.92950 1.93420 1.94942 1.95026 1.95902 1.96165 1.96649 1.97020 1.97707 1.98093 1.98909 1.99843 2.00919 2.02265 2.03648 2.04705 2.05083 2.05370 2.05805 2.06450 2.07222 2.07659 2.08327 2.08839 2.10197 2.10874 2.11978 2.13592 2.13992 2.15266 2.16490 2.16818 2.18215 2.18780 2.20228 2.21537 2.22509 2.22887 2.24975 2.25090 2.26088 2.26446 2.28142 2.30598 2.31036 2.32630 2.34172 2.34923 2.37133 2.38903 2.39317 2.39600 2.40433 2.41217 2.42279 2.43183 2.43977 2.44172 2.45847 2.47072 2.48487 2.49080 2.50426 2.51719 2.52163 2.52951 2.53815 2.54250 2.54661 2.55279 2.56127 2.57832 2.58726 2.59825 2.60756 2.61799 2.62073 2.63210 2.64376 2.64802 2.65418 2.65658 2.67064 2.68065 2.69384 2.69972 2.70456 2.70591 2.71470 2.72559 2.72770 2.74352 2.74759 2.74987 2.75454 2.75846 2.76750 2.77473 2.78333 2.78546 2.79133 2.79849 2.80461 2.81222 2.81390 2.82714 2.83702 2.84407 2.84730 2.84839 2.87358 2.87492 2.88213 2.88599 2.90404 2.90845 2.91337 2.92226 2.93144 2.94032 2.95257 2.96468 2.98700 2.99014 3.00918 3.01804 3.03765 3.04091 3.05316 3.05622 3.06415 3.08107 3.08963 3.10279 3.12050 3.12825 3.13399 3.14098 3.16539 3.18394 3.19431 3.19765 3.21906 3.22370 3.23140 3.25129 3.25803 3.27696 3.28133 3.32642 3.33601 3.36276 3.38372 3.38865 3.40957 3.42897 3.43546 3.44498 3.46488 3.49248 3.54611 3.56167 3.58719 3.59227 3.60067 3.61162 3.62890 3.65460 3.68096 3.77264 3.78518 3.79240 3.79646 3.80873 3.81442 3.84956 3.86269 3.86902 3.88703 3.93082 3.99136 4.01084 4.02657 4.04481 4.04991 4.07119 4.08927 4.10537 4.13418 4.13711 4.15409 4.16024 4.20931 4.30328 4.33590 4.37122 4.41871 4.44125 4.58063 4.80669 4.82566 4.86322 5.08310 5.09342 5.12324 5.20358 5.25877 5.41474 5.44793 5.52678 5.65986 5.79618 5.80420 5.90889 9.77577 23.54228 23.64045 23.77539 23.80777 23.86999 23.88912 23.91428 23.92027 23.92449 23.93388 23.93654 23.97787 23.99281 24.01554 24.02627 24.06548 24.08894 24.10346 24.15990 24.19112 24.21301 24.22596 25.82414 26.12372 26.59771 35.59919 49.92078 49.95172 49.97642 50.06606 215.76667 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H 0.405519 0.203284 -0.048791 0.019653 -0.228093 -0.290890 0.485452 -0.058591 -0.461812 -0.069870 0.105440 0.230586 -0.078505 -0.440994 -0.457618 -0.504333 1.315987 -0.034585 -0.048331 -0.462591 -0.833797 -0.335645 -0.663055 -0.833019 -0.545480 0.795475 -0.180921 -0.238134 0.193322 0.150940 0.113584 0.115231 0.122620 0.123162 0.151366 0.106454 0.127446 0.130513 0.125407 0.177098 0.136863 0.213979 0.147672 0.148441 0.165007 0.153184 0.162729 0.146857 0.159600 0.182184 -0.00000 -0.3942 -0.3689 0.3057 0.6205 -176.4912 -165.0586 -169.3767 -4.5087 8.8596 1.7627 -6.1824 5.2502 0.9322 -4.5087 8.8596 1.7627 -204.7411 4.9351 19.3517 -1.7142 -66.7854 -16.2965 -24.9087 15.9628 -10.6335 -16.9307 -17187.3890 -2974.0190 -1562.8057 141.4001 151.4888 -11.9134 42.8679 66.0383 5.8446 -3010.5245 -3034.5294 -790.1279 -73.7287 47.5608 -2.2320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-30T00:00:00.000 0 Electronic spectrum enoxystrobinCONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7611442 RMSD=3.209e-10 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1847682294 1.7472114413 2.3956159376 0 -2.163102241 0.4193031392 -2.0779483238 0 -4.096062459 -1.9990256248 -1.6230946888 0 -0.690681903 -1.2286451366 1.5274798732 0 -2.149754002 -3.1112514252 -1.8325373264 0 -1.0795387904 0.943351414 -1.3810972369 0 -3.6932277832 0.6827223757 -0.1226567549 0 -3.2888319936 -0.480320216 0.560233909 0 -3.3833704826 0.9722042918 -1.5780816665 0 -4.4752503098 1.6264240524 0.5499608394 0 -3.6811166683 -0.6466392593 1.8953835018 0 -2.4277814496 -1.533116716 -0.0441527114 0 -4.8726767527 1.439870294 1.8701073727 0 -4.4693969934 0.2934295344 2.5492367837 0 -2.8340864401 -2.2994573067 -1.238357681 0 -1.2176283114 -1.8469312769 0.4614289976 0 3.5575599616 0.7132217738 -0.1734253556 0 0.0305804641 0.3837553235 -1.7352462999 0 2.4247916985 0.3367619995 -1.021142366 0 1.1734692348 0.8289226712 -0.9497347683 0 3.4562792147 1.6181003503 0.8993747874 0 4.8149169257 0.1372891745 -0.4216725594 0 0.1182167709 -0.6662738224 -2.8081006756 0 4.5574748585 1.9368438504 1.6817712536 0 5.9276798379 0.4463482305 0.353648724 0 5.7900926092 1.3475673932 1.4034459594 0 -4.560451601 -2.6680867456 -2.8070736674 0 0.6574755155 -1.5878517948 1.858423566 0 -4.1442259362 0.5179071886 -2.2165906822 0 -3.3810673106 2.0540972372 -1.7447437759 0 -4.7715569418 2.531643963 0.0287809339 0 -3.3581533339 -1.5376228898 2.4206774411 0 -5.4804830328 2.1887759735 2.3652619443 0 -4.7616182153 0.1330651521 3.5808693258 0 -0.6210936715 -2.6273704427 -0.0048067109 0 2.6466117274 -0.4286861495 -1.7588761559 0 0.9225866402 1.5930905823 -0.22097979 0 2.5054226678 2.0809604076 1.1335206285 0 4.9249644818 -0.5654570713 -1.240922652 0 -0.447638986 -0.344786224 -3.6844047683 0 1.1474655694 -0.8597780003 -3.1059337932 0 -0.3375674477 -1.5999695738 -2.4678781581 0 4.4662428698 2.6349177712 2.5041829812 0 6.8896603642 -0.0050723195 0.1474492681 0 -3.9309216075 -2.4108837581 -3.6612250041 0 -5.5788250642 -2.3156889747 -2.9594745834 0 -4.5456356857 -3.7503551914 -2.6683985105 0 0.7372095733 -2.6624822976 2.0516513195 0 0.9043428294 -1.0360467206 2.7634542536 0 1.3400650869 -1.2956729347 1.0561864886 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.1848,1.7472,2.3956;-2.1631,.4193,-2.0779;-4.0961,-1.999,-1.6231;-.6907,-1.2286,1.5275;-2.1498,-3.1113,-1.8325;-1.0795,.9434,-1.3811;-3.6932,.6827,-.1227;-3.2888,-.4803,.5602;-3.3834,.9722,-1.5781;-4.4752,1.6264,.55;-3.6811,-.6466,1.8954;-2.4278,-1.5331,-.0442;-4.8727,1.4399,1.8701;-4.4694,.2934,2.5492;-2.8341,-2.2995,-1.2384;-1.2176,-1.8469,.4614;3.5576,.7132,-.1734;.0306,.3838,-1.7352;2.4248,.3368,-1.0211;1.1735,.8289,-.9497;3.4563,1.6181,.8994;4.8149,.1373,-.4217;.1182,-.6663,-2.8081;4.5575,1.9368,1.6818;5.9277,.4463,.3536;5.7901,1.3476,1.4034;-4.5605,-2.6681,-2.8071;.6575,-1.5879,1.8584;-4.1442,.5179,-2.2166;-3.3811,2.0541,-1.7447;-4.7716,2.5316,.0288;-3.3582,-1.5376,2.4207;-5.4805,2.1888,2.3653;-4.7616,.1331,3.5809;-.6211,-2.6274,-.0048;2.6466,-.4287,-1.7589;.9226,1.5931,-.221;2.5054,2.081,1.1335;4.925,-.5655,-1.2409;-.4476,-.3448,-3.6844;1.1475,-.8598,-3.1059;-.3376,-1.6,-2.4679;4.4662,2.6349,2.5042;6.8897,-.0051,.1474;-3.9309,-2.4109,-3.6612;-5.5788,-2.3157,-2.9595;-4.5456,-3.7504,-2.6684;.7372,-2.6625,2.0517;.9043,-1.036,2.7635;1.3401,-1.2957,1.0562; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/gas/CO #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 enoxystrobin CONF35 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1466 A 1298 A 1298 1883 1466 105 105 2687.0818246033 50 50 50 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 -0.0585358142 0.000000 10.447909 0.000000 12.547568 3.129144 0.000000 8.463575 4.228814 4.702789 0.000000 11.340866 3.539099 2.251450 4.118594 0.000000 9.121871 1.390805 4.220848 3.650835 4.217696 0.000000 11.216311 2.496766 3.099252 3.923208 4.438495 2.912554 0.000000 10.864015 3.006093 2.779390 2.871574 3.734254 3.267504 1.408028 0.000000 11.317087 1.429902 3.055841 4.662491 4.273309 2.312418 1.515940 2.586727 0.000000 11.805806 3.702577 4.243800 4.840446 5.790492 3.965656 1.398051 2.417864 2.479671 0.000000 11.137693 4.384971 3.792205 3.068678 4.724064 4.475668 2.416575 1.401490 3.843731 2.758193 0.000000 10.445771 2.831664 2.343777 2.362255 2.401276 3.120589 2.552932 1.488312 3.089130 3.811535 2.473559 0.000000 12.072804 4.895967 4.963023 4.972670 6.468121 5.020434 2.436284 2.812733 3.785070 1.391236 2.402910 4.298902 0.000000 11.745495 5.171623 4.775257 4.199927 6.014361 5.230780 2.809449 2.438966 4.321452 2.402918 1.390194 3.772285 1.392185 0.000000 11.399945 2.923489 1.353095 3.659328 1.216705 3.689800 3.297925 2.598266 3.334801 4.615631 3.642746 1.475970 5.272663 4.872697 0.000000 9.341264 3.532446 3.557212 1.340304 2.780224 3.346588 3.587324 2.483399 4.098484 4.762787 3.092847 1.348541 5.113396 4.417475 2.388931 0.000000 4.563524 6.036520 8.248379 4.971065 7.067721 4.797303 7.251030 6.988267 7.086370 8.116851 7.650335 6.394299 8.704765 8.486528 7.145870 5.455259 0.000000 8.372899 2.220575 4.766488 3.710180 4.120485 1.292646 4.068977 4.127270 3.467857 5.202779 5.293381 3.546511 6.177045 6.214077 3.956368 3.370366 3.871359 0.000000 6.026689 4.708760 6.952682 4.318814 5.785640 3.574612 6.193313 5.984469 5.869303 7.193203 6.837786 5.291353 7.926488 7.763976 5.886649 4.498195 1.464073 2.498880 0.000000 6.940486 3.545894 6.018195 3.720919 5.229543 2.296783 4.938641 4.889402 4.602188 5.898570 5.817129 4.400945 6.699302 6.661193 5.092206 3.856025 2.509966 1.456502 1.346525 0.000000 4.019582 6.471400 8.745531 5.069099 7.826731 5.121473 7.282509 7.072122 7.303135 7.939227 7.554039 6.741111 8.387228 8.203240 7.712708 5.834694 1.407112 4.494469 2.528672 3.041912 0.000000 4.018104 7.177432 9.241905 5.998049 7.813463 6.026180 8.530852 8.186350 8.321435 9.458795 8.841147 7.442409 10.039843 9.749316 8.069198 6.411599 1.405088 4.967504 2.472216 3.743975 2.404967 0.000000 9.101633 2.629832 4.576092 4.446104 3.474670 2.462083 4.853711 4.794605 4.056929 6.134573 6.046328 3.856544 7.157548 7.118167 3.721220 3.724011 4.546823 1.503748 3.085383 2.608197 5.486930 5.329141 0.000000 2.729140 7.848858 10.064637 6.130846 9.100580 6.491850 8.538318 8.286438 8.637951 9.108649 8.636805 7.988319 9.445116 9.216166 9.006030 7.011277 2.436973 5.880550 3.796622 4.427619 1.387939 2.780135 6.829508 0.000000 2.728030 8.448322 10.505369 6.927207 9.092902 7.235846 9.635590 9.265284 9.523852 10.471489 9.792882 8.595944 10.951458 10.627474 9.318931 7.505077 2.442641 6.256451 3.764610 4.944461 2.789022 1.391000 6.707045 2.421353 0.000000 1.757622 8.731271 10.867184 6.975148 9.664048 7.423537 9.628311 9.299411 9.653125 10.304536 9.691371 8.827646 10.673375 10.376954 9.729151 7.758890 2.805908 6.629653 4.269146 5.207654 2.402907 2.397248 7.345942 1.394295 1.390396 0.000000 13.583557 3.976290 1.437048 5.986273 2.637722 5.214657 4.380193 4.212137 4.018415 5.451584 5.193514 3.670173 6.232882 6.121187 2.361587 4.746775 9.179949 5.616060 7.811036 6.968259 9.817186 10.072627 5.088929 11.157585 11.388186 11.873825 0.000000 7.349610 5.242075 5.906450 1.433904 4.881032 4.463037 5.292335 4.299449 5.889982 6.195847 4.439665 3.625135 6.304746 5.504658 4.720958 2.352601 4.223013 4.146649 3.888373 3.740695 4.362477 5.045718 4.787124 5.259722 5.846142 5.930215 7.082410 0.000000 12.293484 1.988415 2.586408 5.384745 4.158871 3.204896 2.148284 3.072281 1.092237 2.998699 4.298717 3.445630 4.252265 4.782179 3.257445 4.618357 7.970582 4.204604 6.679364 5.475357 8.287783 9.145099 4.463248 9.640031 10.394928 10.605833 3.266875 6.640504 0.000000 11.352253 2.065676 4.117502 5.359293 5.310807 2.581284 2.146923 3.427054 1.094657 2.577947 4.542525 4.082752 3.958449 4.766831 4.416905 4.976514 7.239581 3.798615 6.097609 4.782980 7.343757 8.520495 4.558085 8.647266 9.676822 9.722163 4.981818 6.523529 1.779025 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3.936879 4.476300 5.430283 2.135108 3.975969 3.388806 6.332814 6.210661 1.091538 7.684585 7.587915 8.225544 4.804442 5.787006 4.069825 4.256986 6.384189 6.867749 8.267220 8.463035 4.333557 3.645420 4.198595 6.149571 5.906282 0.000000 8.573941 3.694951 5.566982 4.998337 4.190743 3.344531 5.891652 5.767626 5.120446 7.152741 6.955128 4.755027 8.141958 8.053570 4.627448 4.392518 4.108831 2.161618 2.722063 2.738901 5.245283 4.652913 1.088807 6.509330 6.043602 6.838192 5.994966 5.041332 5.539941 5.554378 7.507530 7.162647 9.119066 8.978661 3.983613 2.061030 3.793428 5.335257 4.223078 1.773190 0.000000 9.562569 2.749925 3.872879 4.028084 2.443696 2.863581 4.687345 4.374133 4.084695 6.052883 5.579087 3.201236 6.973232 6.769669 2.869427 3.068605 5.078128 2.146496 3.670777 3.238442 6.007299 5.809744 1.093288 7.327351 7.169502 7.824535 4.369059 4.439273 4.363393 4.810199 6.554678 5.746808 8.010207 7.691748 2.683777 3.283278 4.102703 5.882339 5.501807 1.751439 1.777729 0.000000 2.861851 8.357816 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4.726252 5.864595 6.527849 5.132033 3.932403 6.836946 6.205183 4.867860 2.683173 3.234948 3.511029 2.856006 2.926667 3.604584 4.038817 4.101435 4.603504 4.957258 5.187490 7.185012 1.093106 6.639096 6.430806 7.283944 4.898329 7.770131 6.756172 2.597165 3.222314 3.185969 3.572911 4.319888 5.154927 4.189313 3.914854 5.226780 5.769702 7.161073 8.064553 7.385084 1.795147 1.781017 0.000000 C22H22ClNO4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.7708,1.0001,.2509;-2.3117,-1.005,-1.6149;-4.5767,-1.2138,.534;-.5664,.9441,1.7073;-2.9678,-2.3991,1.5711;-1.0354,-.4527,-1.633;-3.3712,1.1777,-1.0257;-3.092,1.1288,.3535;-3.282,-.0129,-1.9599;-3.8091,2.3812,-1.5865;-3.2578,2.2939,1.1146;-2.5876,-.0863,1.0493;-3.9867,3.5256,-.8155;-3.7058,3.4813,.5473;-3.3528,-1.3476,1.0953;-1.3941,-.1096,1.6766;3.6006,-.7239,-.4295;-.1458,-1.2951,-1.2209;2.279,-1.3253,-.6177;1.188,-.7182,-1.1218;3.8832,.6277,-.7004;4.648,-1.5213,.0616;-.4709,-2.709,-.8252;5.1506,1.1554,-.4969;5.9234,-1.0071,.2711;6.1661,.3326,-.0111;-5.3762,-2.4073,.4954;.7187,.7156,2.3011;-4.223,-.5671,-1.9451;-3.0916,.3347,-2.9803;-4.0068,2.4233,-2.6532;-3.0308,2.2549,2.1734;-4.329,4.4444,-1.2782;-3.8299,4.3643,1.1641;-1.0637,-1.0151,2.1798;2.2021,-2.3589,-.2935;1.235,.3147,-1.4519;3.1051,1.2827,-1.0729;4.4613,-2.5672,.2815;-1.1111,-3.1648,-1.5827;.4254,-3.3165,-.7107;-1.0356,-2.7242,.1108;5.3551,2.197,-.7095;6.7196,-1.636,.6483;-4.8755,-3.1821,-.0887;-6.3126,-2.1147,.0241;-5.5553,-2.7833,1.504;.6135,.3728,3.3355;1.234,1.6741,2.2859;1.287,-.0127,1.7168; 0.3146454 0.0718878 0.0668101 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= 1298 RedAO= T EigKep= 1.07D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.40D-07 NBFU= 1291 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= 1418 1408 1408 1417 1418 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.76731926871 -1667.85115462934 -0.083835360628 -1667.85111456535 0.000040063992 -1667.85152975962 -0.000415194274 -1667.85160687015 -0.000077110530 -1667.85161984670 -0.000012976543 -1667.85162165172 -0.000001805026 -1667.85162179944 -0.000000147714 -1667.85162182125 -0.000000021810 -1667.85162182255 -0.000000001305 -1667.85162182293 -0.000000000376 -1667.85162182272 0.000000000206 -1667.85162182 12 1.661280510311e+03 -9.282967220447e+03 3.266811799524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. 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0.29635 0.29733 0.30043 0.30338 0.30570 0.30779 0.31090 0.31485 0.31637 0.32304 0.32473 0.32706 0.32939 0.33091 0.33191 0.33381 0.33976 0.34297 0.34503 0.34803 0.35189 0.35601 0.35835 0.36084 0.36200 0.36468 0.36624 0.36956 0.37425 0.37913 0.38106 0.38203 0.38407 0.38540 0.38821 0.39138 0.39284 0.39738 0.40254 0.40826 0.41190 0.41422 0.41885 0.41897 0.42217 0.42555 0.42766 0.43053 0.43204 0.43296 0.43659 0.43940 0.44390 0.44476 0.44870 0.45224 0.45618 0.45782 0.46136 0.46181 0.46427 0.47011 0.47309 0.47804 0.47887 0.48281 0.48749 0.48945 0.49395 0.49683 0.49904 0.49986 0.50143 0.50674 0.50939 0.51263 0.51552 0.51668 0.51894 0.52376 0.53161 0.53324 0.53540 0.53881 0.54053 0.54356 0.54957 0.55235 0.55343 0.55733 0.55975 0.56267 0.56397 0.57060 0.57430 0.57694 0.57823 0.58182 0.58434 0.58644 0.58800 0.58921 0.59208 0.59698 0.60007 0.60162 0.60623 0.60910 0.61131 0.61325 0.61392 0.61826 0.62225 0.62497 0.62869 0.62927 0.63276 0.63297 0.63848 0.64229 0.64366 0.64966 0.65056 0.65562 0.65675 0.65955 0.66326 0.66799 0.67330 0.67601 0.67912 0.68337 0.68487 0.69033 0.69086 0.69430 0.69913 0.69976 0.70876 0.71058 0.71233 0.71517 0.72176 0.72500 0.72534 0.72854 0.73417 0.74020 0.74142 0.74464 0.74766 0.75205 0.75410 0.75735 0.75989 0.77130 0.77249 0.77791 0.78001 0.78428 0.78988 0.79053 0.79398 0.79544 0.80374 0.80848 0.81507 0.81651 0.81907 0.82225 0.82492 0.83029 0.83400 0.84017 0.84508 0.84748 0.85291 0.85469 0.85873 0.86302 0.86738 0.86895 0.87628 0.88255 0.88349 0.88830 0.89567 0.89884 0.90244 0.90916 0.91361 0.91790 0.92387 0.93102 0.93670 0.94223 0.94318 0.95064 0.95326 0.95817 0.95978 0.96279 0.96690 0.97316 0.97898 0.98193 0.99369 0.99558 1.00000 1.00448 1.01144 1.01281 1.01497 1.02782 1.03097 1.03291 1.03719 1.04212 1.04668 1.05278 1.05753 1.06163 1.06794 1.06966 1.07378 1.07566 1.08463 1.08522 1.09046 1.09203 1.10057 1.10162 1.10537 1.10697 1.11395 1.12388 1.12552 1.12915 1.13104 1.13389 1.13528 1.13983 1.14438 1.14639 1.14964 1.15336 1.15434 1.15898 1.16087 1.16654 1.16856 1.17085 1.17166 1.17588 1.17843 1.18008 1.18348 1.18549 1.18779 1.19246 1.19567 1.19978 1.20209 1.20488 1.20871 1.21014 1.21502 1.21695 1.22397 1.22594 1.22901 1.23383 1.23711 1.24246 1.24452 1.24782 1.25007 1.25251 1.25562 1.26098 1.26583 1.26999 1.27266 1.27312 1.27842 1.28158 1.28401 1.28861 1.29219 1.29385 1.29898 1.30274 1.30555 1.31039 1.31368 1.31541 1.31988 1.32458 1.32829 1.33253 1.33404 1.33503 1.33945 1.34810 1.35105 1.35344 1.35773 1.36186 1.36617 1.36925 1.37221 1.37734 1.38112 1.38587 1.38847 1.39023 1.39643 1.39847 1.40386 1.40571 1.40848 1.41228 1.41414 1.41941 1.42675 1.43386 1.43529 1.44058 1.44282 1.44763 1.44942 1.45657 1.45783 1.46517 1.47040 1.47455 1.47911 1.48283 1.48351 1.49168 1.49442 1.49732 1.50561 1.50620 1.51116 1.51747 1.52282 1.52621 1.53045 1.53375 1.54223 1.54619 1.55265 1.55583 1.55700 1.56274 1.56643 1.57674 1.58889 1.59212 1.59559 1.60042 1.60207 1.61660 1.62507 1.63106 1.63369 1.64018 1.64474 1.64776 1.64897 1.65952 1.66371 1.67038 1.67423 1.67586 1.68177 1.69348 1.69499 1.70181 1.71165 1.71753 1.72733 1.72928 1.73083 1.74573 1.74922 1.76295 1.76594 1.77779 1.78323 1.78602 1.79156 1.79300 1.80266 1.81739 1.83302 1.83774 1.84247 1.84875 1.86936 1.88124 1.88206 1.89607 1.90285 1.90956 1.91607 1.92505 1.92930 1.93196 1.94055 1.95111 1.95759 1.96084 1.97399 1.97888 1.98029 1.98170 1.98505 1.99158 1.99836 2.00151 2.00719 2.00934 2.01814 2.02445 2.02804 2.03225 2.03690 2.04207 2.05320 2.06138 2.06402 2.07430 2.07580 2.08812 2.09154 2.09615 2.10303 2.10541 2.11556 2.12558 2.13176 2.13966 2.14880 2.15271 2.15732 2.16434 2.17139 2.17714 2.18031 2.18821 2.19653 2.20139 2.20283 2.21234 2.22485 2.22797 2.23389 2.23685 2.24071 2.25106 2.26469 2.26807 2.27272 2.28391 2.28924 2.29741 2.30486 2.31536 2.32301 2.33251 2.34509 2.36149 2.36577 2.36872 2.38567 2.40031 2.40438 2.40701 2.41629 2.42703 2.45291 2.45669 2.46181 2.48062 2.48798 2.50193 2.51123 2.52714 2.53042 2.54868 2.55218 2.55876 2.57145 2.57671 2.58767 2.59785 2.60539 2.61987 2.63212 2.64431 2.65367 2.66007 2.66324 2.68099 2.68762 2.69998 2.70520 2.71703 2.73332 2.75062 2.75493 2.75667 2.76204 2.77344 2.77570 2.78692 2.79211 2.79489 2.80240 2.80576 2.81869 2.82376 2.83314 2.83474 2.83773 2.84524 2.85014 2.85273 2.85608 2.85845 2.86526 2.87014 2.87392 2.88304 2.88491 2.88871 2.89479 2.89599 2.89795 2.90856 2.91121 2.91356 2.91987 2.92926 2.92994 2.93268 2.93686 2.94157 2.95249 2.95634 2.96000 2.96192 2.96696 2.97561 2.98540 2.98703 2.99393 3.00522 3.00773 3.01613 3.02016 3.03246 3.04045 3.04720 3.04921 3.06182 3.06817 3.07236 3.07529 3.08368 3.09302 3.09991 3.10445 3.11507 3.11707 3.12332 3.12597 3.13189 3.14143 3.15103 3.15794 3.16116 3.16361 3.16922 3.17882 3.18366 3.18781 3.20461 3.21000 3.21287 3.22570 3.23090 3.23679 3.24089 3.25380 3.25463 3.25750 3.26425 3.26690 3.27498 3.28210 3.28765 3.29398 3.29767 3.30626 3.30930 3.31593 3.31915 3.32819 3.33068 3.33418 3.33983 3.34389 3.34798 3.35580 3.36396 3.36919 3.37315 3.37598 3.38229 3.38347 3.39684 3.40079 3.40603 3.40742 3.41437 3.42387 3.43062 3.43288 3.44220 3.45559 3.46266 3.47249 3.47750 3.48197 3.49181 3.49522 3.51011 3.51629 3.52437 3.52889 3.53775 3.54248 3.54487 3.55557 3.55979 3.56944 3.57926 3.58447 3.58826 3.59988 3.60585 3.61382 3.61958 3.62214 3.62665 3.63424 3.64586 3.64819 3.64903 3.65391 3.65970 3.66233 3.66326 3.67274 3.68422 3.69401 3.70794 3.71545 3.72601 3.73091 3.73750 3.74192 3.75466 3.75587 3.76861 3.76924 3.77613 3.78723 3.79582 3.79972 3.80832 3.81567 3.82015 3.82930 3.84026 3.85581 3.87331 3.87665 3.88182 3.89525 3.89932 3.91317 3.91865 3.92680 3.93793 3.94454 3.94716 3.95594 3.97367 3.98301 3.99002 3.99976 4.01265 4.02691 4.03993 4.04337 4.06603 4.08485 4.10280 4.11837 4.13181 4.14867 4.15657 4.16303 4.17015 4.17892 4.19255 4.19444 4.19797 4.20893 4.22201 4.22726 4.23363 4.23716 4.24526 4.25171 4.25923 4.26495 4.26929 4.27137 4.27936 4.28427 4.28788 4.29694 4.30933 4.31440 4.31886 4.32643 4.33239 4.33772 4.34254 4.34660 4.35179 4.35468 4.36386 4.37397 4.38523 4.38956 4.39856 4.39921 4.40157 4.40570 4.42267 4.42914 4.42942 4.43310 4.44135 4.45190 4.46767 4.47261 4.47474 4.48098 4.48327 4.48902 4.49431 4.49868 4.50568 4.51183 4.51574 4.52172 4.52476 4.53742 4.54090 4.54278 4.54749 4.55950 4.56773 4.58950 4.59788 4.60329 4.60795 4.62526 4.63384 4.64306 4.65236 4.66420 4.68004 4.68680 4.69525 4.70362 4.72270 4.73330 4.73929 4.75439 4.76766 4.79524 4.79659 4.81820 4.82222 4.82574 4.83973 4.85240 4.89626 4.91704 4.92463 4.94133 4.95985 4.97633 5.00377 5.06603 5.07141 5.08765 5.09192 5.11782 5.12370 5.14833 5.15219 5.15359 5.17930 5.19805 5.22136 5.22732 5.24721 5.26622 5.30495 5.31533 5.32308 5.34691 5.35790 5.36917 5.38752 5.40706 5.41654 5.43688 5.46520 5.47276 5.48381 5.51523 5.53082 5.56167 5.57419 5.59215 5.61336 5.61841 5.64661 5.67386 5.68860 5.69334 5.70299 5.73178 5.75431 5.75992 5.78794 5.79255 5.81348 5.82990 5.84718 5.85158 5.85528 5.85683 5.86780 5.87263 5.88460 5.90880 5.91863 5.93832 5.94069 5.94686 5.96278 5.96570 5.97335 5.99478 6.01701 6.02982 6.07351 6.11226 6.13273 6.16290 6.21592 6.24370 6.27984 6.36216 6.36964 6.41559 6.43925 6.49041 6.53239 6.56483 6.59074 6.63004 6.87365 6.98851 7.01917 7.03952 7.06717 7.09221 7.10620 7.11775 7.13177 7.14204 7.14699 7.16889 7.17468 7.18385 7.18936 7.22405 7.23193 7.24291 7.26266 7.26568 7.27587 7.28102 7.28623 7.30395 7.31108 7.32248 7.33301 7.33743 7.34125 7.34799 7.36636 7.36892 7.38007 7.39563 7.40643 7.41560 7.41948 7.42258 7.42669 7.43911 7.45342 7.46274 7.47678 7.48426 7.48811 7.49274 7.51209 7.53919 7.54266 7.55879 7.58135 7.58591 7.61093 7.63098 7.64372 7.65219 7.67828 7.68838 7.69491 7.71982 7.74234 7.75223 7.78971 7.80225 7.81366 7.83206 7.84369 7.86258 7.87966 7.88386 7.88716 7.90948 7.93541 7.94322 7.94758 7.95398 7.95903 7.96166 7.97752 7.98064 7.99379 8.00346 8.02273 8.02966 8.04834 8.06663 8.10143 8.10833 8.15630 8.16470 8.20110 8.20550 8.24385 8.26036 8.26587 8.29053 8.32171 8.33338 8.33840 8.37451 8.39063 8.41892 8.43526 8.45554 8.50871 8.51123 8.54162 8.57746 8.65539 8.67399 8.74927 8.95080 9.35896 9.40408 10.03110 10.35495 10.49584 10.66313 11.10065 11.29483 14.42208 14.44740 14.47074 14.48934 14.50183 14.51846 14.53284 14.53849 14.55614 14.56971 14.59135 14.71537 14.81650 14.93770 14.96498 14.99704 15.09268 15.09550 15.20179 15.26281 23.99189 24.05164 24.29491 24.33032 24.42364 24.45002 24.51449 24.54302 24.91892 24.97428 24.98524 24.99579 25.13000 25.16594 25.31994 25.36196 25.40547 25.41873 25.69085 25.70118 25.79750 25.79922 26.03484 27.10514 28.11247 36.25696 50.23627 50.26947 50.31143 50.52441 216.03693 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C 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 H H -0.273979 -0.196196 -0.500203 -0.483352 -0.735980 -0.593059 0.392061 0.584659 0.348473 -0.529459 -0.304267 0.190884 -0.436418 -0.240194 0.186033 0.200793 0.893143 0.106092 -0.062040 -0.105729 -0.554172 -0.294983 -0.412632 -0.773469 -0.650213 1.111266 -0.089230 -0.211822 0.165691 0.124899 0.123062 0.129085 0.131600 0.131250 0.206856 0.120070 0.138400 0.145832 0.133669 0.163912 0.146411 0.238907 0.147449 0.146404 0.172024 0.146002 0.152245 0.151246 0.154384 0.264594 -0.00000 -0.4037 -0.3047 0.2620 0.5696 -176.2413 -165.1574 -169.1565 -4.6460 8.4819 1.9781 -6.0562 5.0276 1.0285 -4.6460 8.4819 1.9781 -203.1257 4.1300 19.0888 -0.3416 -65.0527 -16.3774 -23.4204 15.2162 -10.5558 -16.8397 -17156.2333 -2979.8805 -1562.1426 131.9555 140.8179 -6.4958 42.6883 62.3768 6.2938 -3020.7494 -3027.7212 -789.5138 -68.6394 46.7504 -0.4891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2022-04-30T00:00:00.000 0 Single Point enoxystrobin CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8516218 RMSD=7.224e-09 Dipole=-0.11264,-0.1759471,-0.0811152 Quadrupole=-1.1799158,-2.8448076,4.0247233,-7.4615338,-1.2652864,-1.0764851 PG=C01 [X(C22H22Cl1N1O4)] 0 7.1847682294 1.7472114413 2.3956159376 0 -2.163102241 0.4193031392 -2.0779483238 0 -4.096062459 -1.9990256248 -1.6230946888 0 -0.690681903 -1.2286451366 1.5274798732 0 -2.149754002 -3.1112514252 -1.8325373264 0 -1.0795387904 0.943351414 -1.3810972369 0 -3.6932277832 0.6827223757 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