Gaussian 09 GINC-G1NODER29 G1JESUS Title ES64L-G09RevD.01 7-Jan-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=n,n-dimethylformamide) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 331.77339999999987 0 1 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNN2CuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-4.0037,-5.1776,-.1356;-2.6457,-5.3391,.0609;-1.8051,-4.2023,.0785;-2.4229,-2.9415,-.1116;-4.5191,-3.8775,-.3151;-.3836,-4.2672,.2717;-1.6185,-1.7426,-.1023;-.2182,-1.8408,.0879;.3766,-3.1349,.2756;.523,-.6377,.0866;1.5996,-.6709,.2307;-.1326,.5643,-.097;-1.5281,.5629,-.2744;.0763,-5.2413,.415;-4.6757,-6.0294,-.1544;-2.2143,-6.3266,.2016;-5.5813,-3.7104,-.4716;1.4516,-3.1915,.4228;.4056,1.5062,-.1035;-2.0783,1.4871,-.4171;-2.2537,-.5533,-.2769;-3.7546,-2.7945,-.3035;-4.2867,-.5952,-.4843;-5.9519,.19,-.6721;-7.0638,.7064,-.7994;-8.3487,1.3105,-.9427;-8.8867,1.5804,-2.2205;-9.12,1.6567,.189;-10.1405,2.1728,-2.3569;-8.3049,1.3202,-3.1002;-10.3733,2.2483,.0448;-8.7202,1.4541,1.1786;-10.8917,2.5103,-1.227;-10.5335,2.3726,-3.351;-10.9494,2.5057,.9305;-11.8693,2.9727,-1.3361;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3501431.1.iqtc09bis.q/Gau-50549.inp" -scrdir="/scratch/3501431.1.iqtc09bis.q/" mem=5GB nprocshared=16 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=n,n-dimethylforma 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=148,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=148,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=148,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3816 1.4101 1.0851 1.414 1.0868 1.4169 1.436 1.4438 1.3534 1.0866 1.3257 1.3639 1.0867 1.4165 1.3596 1.4365 1.4131 1.0865 1.0868 1.3814 1.4067 1.0848 1.085 1.3314 2.044 1.8505 1.2326 1.427 1.4125 1.4126 1.3934 1.0863 1.3934 1.0864 1.3982 1.0875 1.3981 1.0875 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0236 121.2936 119.6828 119.4846 120.9828 119.5325 117.0313 123.634 119.3344 119.676 123.0057 117.3182 121.1608 122.7715 116.0676 120.9734 118.5011 120.5256 119.6099 117.7258 122.6641 119.2932 117.3482 123.3582 121.1119 120.5698 118.3183 119.5752 119.473 120.9518 119.1219 121.3901 119.4876 121.2549 122.8037 115.9413 118.5883 117.3756 124.0197 118.6833 153.7127 120.9773 120.9887 118.0341 120.8297 118.8669 120.3033 120.8116 118.8922 120.2961 120.4642 119.5201 120.0157 120.4787 119.5177 120.0036 119.3816 120.3161 120.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 23 24 23 24 24 25 24 25 25 26 25 26 17 32 17 32 -1 -1 -2 -2 179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.841 180.1166 179.6658 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 0.0333 -179.9407 -179.9962 0.0297 -179.9617 -0.0229 0.0674 -179.9939 -0.0348 -179.8247 179.9396 0.1498 179.9191 0.0267 -0.2816 179.826 179.834 -0.1489 0.0488 -179.9342 0.4192 -179.4459 -179.6824 0.4526 -0.0162 -179.911 0.0138 179.9554 0.0495 179.972 -179.9678 -0.0453 -0.3216 179.9129 179.5366 -0.229 -179.8511 1.5632 0.2882 -178.2975 0.0896 -179.8346 179.8403 -0.0839 179.9225 -0.031 0.1673 -179.7862 0.2172 -179.9951 -179.7356 0.052 179.7359 -0.1649 -0.0558 -179.9567 -0.0874 178.3973 -179.9932 -1.5085 176.0588 -2.4428 90.5876 -89.3343 -179.8678 -0.0103 0.1106 179.9681 179.9022 -0.1019 -0.0763 179.9196 -0.0842 179.8983 -179.9396 0.0429 0.0151 179.9708 -179.9808 -0.025 0.0202 179.9791 -179.9622 -0.0034 0.0142 -179.9447 -179.9414 0.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 216 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. Berny optimization. local minimum Step number 22 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00405 0.01119 0.01664 0.01733 0.01767 0.01815 0.01871 0.01897 0.01908 0.02007 0.02034 0.02047 0.02058 0.02074 0.02082 0.02090 0.02108 0.02111 0.02117 0.02125 0.02134 0.02147 0.02156 0.02169 0.02179 0.02219 0.02259 0.02327 0.02398 0.02624 0.03286 0.03546 0.03842 0.06246 0.08517 0.11946 0.13444 0.15583 0.15993 0.15999 0.16000 0.16001 0.16002 0.16004 0.16006 0.16007 0.16053 0.16087 0.16299 0.16598 0.19770 0.22013 0.22018 0.22099 0.22259 0.22623 0.23065 0.23497 0.23922 0.24727 0.24905 0.25165 0.28046 0.33495 0.35105 0.35114 0.35172 0.35181 0.35195 0.35200 0.35211 0.35217 0.35239 0.35279 0.35384 0.35418 0.35433 0.36816 0.39494 0.39943 0.40159 0.40370 0.41211 0.41432 0.42112 0.42390 0.43453 0.43813 0.44468 0.44812 0.45457 0.46132 0.46602 0.47544 0.49492 0.50781 0.55490 0.58018 0.59607 0.78889 1.00315 -3.30516321e-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 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 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 2.61094 2.66183 2.05023 2.67163 2.05323 2.67641 2.71357 2.72628 2.56399 2.05287 2.51120 2.57776 2.05306 2.67599 2.56955 2.71429 2.67115 2.05284 2.05314 2.61090 2.65893 2.04987 2.05098 2.51619 3.92510 3.50962 2.33402 2.70108 2.67008 2.67022 2.63450 2.05342 2.63451 2.05342 2.64334 2.05443 2.64341 2.05447 2.05357 2.07779 2.11792 2.08748 2.08474 2.11316 2.08529 2.04583 2.15334 2.08402 2.08804 2.14484 2.05031 2.10929 2.14449 2.02940 2.11088 2.06550 2.10680 2.08770 2.05367 2.14182 2.08340 2.04830 2.15148 2.11233 2.10694 2.06392 2.08593 2.08459 2.11266 2.07907 2.11838 2.08574 2.11130 2.14388 2.02800 2.06871 2.00713 2.20724 2.06868 2.58379 2.10962 2.11023 2.06333 2.10685 2.07978 2.09656 2.10674 2.07995 2.09650 2.10208 2.08588 2.09522 2.10214 2.08589 2.09515 2.08523 2.09885 2.09911 3.13409 3.14019 3.14806 3.13933 -0.00043 -3.14150 3.14125 0.00017 -3.14141 0.00036 0.00010 -3.14132 0.00016 -3.13929 3.14124 0.00180 3.14051 0.00021 -0.00314 3.13975 3.13964 -0.00164 0.00024 -3.14104 0.00486 -3.13579 -3.13795 0.00458 -0.00030 -3.14062 0.00001 -3.14142 0.00095 3.14131 -3.14096 -0.00061 -0.00369 3.14063 3.13691 -0.00195 -3.14050 0.01579 0.00206 -3.12483 0.00080 -3.13958 3.13950 -0.00088 3.14055 0.00038 0.00180 -3.13838 0.00098 3.14146 -3.13918 0.00131 3.13999 -0.00092 -0.00051 -3.14143 -0.00059 3.12444 -3.14153 -0.01651 3.09153 -0.03401 1.53920 -1.60400 -3.14100 0.00011 -0.00010 3.14101 3.14110 -0.00132 0.00021 3.14097 -0.00003 3.14093 -3.14114 -0.00018 -0.00017 3.14114 -3.14093 0.00038 0.00007 3.14113 -3.14089 0.00017 0.00003 -3.14103 -3.14128 0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00002 -0.00002 -0.00002 0.00022 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00023 0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00009 -0.00001 0.00007 -0.00003 -0.00003 -0.00007 0.00000 -0.00004 0.00004 0.00007 0.00008 0.00010 0.00007 0.00002 0.00004 -0.00002 -0.00016 -0.00012 -0.00019 -0.00015 -0.00008 -0.00005 0.00005 -0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00013 0.00010 0.00010 0.00007 -0.00011 0.00001 -0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00008 0.00002 0.00005 -0.00001 0.00003 -0.00010 -0.00003 -0.00016 -0.00043 -0.00030 0.00040 0.00045 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 0.00003 0.00003 0.00007 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00005 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00012 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00004 0.00028 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00008 0.00001 0.00007 -0.00001 -0.00003 -0.00007 -0.00001 -0.00004 0.00006 0.00008 0.00009 0.00012 0.00006 0.00001 0.00003 -0.00003 -0.00018 -0.00015 -0.00020 -0.00017 -0.00008 -0.00006 0.00004 -0.00004 -0.00007 -0.00006 -0.00001 -0.00001 0.00014 0.00010 0.00011 0.00007 -0.00011 0.00001 -0.00008 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00007 0.00002 0.00004 -0.00001 0.00003 -0.00010 -0.00002 -0.00015 -0.00044 -0.00030 0.00042 0.00050 0.00001 -0.00004 -0.00001 -0.00006 0.00000 0.00005 0.00002 0.00007 -0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00001 -0.00005 -0.00006 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 2.61094 2.66182 2.05023 2.67163 2.05323 2.67642 2.71355 2.72626 2.56399 2.05287 2.51121 2.57777 2.05306 2.67599 2.56958 2.71428 2.67115 2.05284 2.05314 2.61089 2.65894 2.04987 2.05099 2.51617 3.92514 3.50959 2.33403 2.70108 2.67008 2.67021 2.63451 2.05342 2.63451 2.05342 2.64334 2.05443 2.64341 2.05447 2.05357 2.07779 2.11792 2.08748 2.08473 2.11316 2.08529 2.04583 2.15333 2.08403 2.08805 2.14485 2.05029 2.10927 2.14451 2.02940 2.11087 2.06552 2.10680 2.08768 2.05370 2.14181 2.08342 2.04830 2.15146 2.11232 2.10694 2.06393 2.08592 2.08459 2.11268 2.07907 2.11839 2.08573 2.11128 2.14390 2.02801 2.06869 2.00710 2.20729 2.06867 2.58391 2.10960 2.11026 2.06333 2.10685 2.07978 2.09655 2.10674 2.07996 2.09649 2.10208 2.08588 2.09523 2.10215 2.08589 2.09515 2.08522 2.09885 2.09911 3.13422 3.14023 3.14834 3.13934 -0.00043 -3.14154 3.14126 0.00015 -3.14133 0.00036 0.00017 -3.14133 0.00012 -3.13936 3.14124 0.00175 3.14057 0.00030 -0.00304 3.13987 3.13971 -0.00162 0.00027 -3.14106 0.00469 -3.13594 -3.13815 0.00441 -0.00038 -3.14068 0.00004 -3.14145 0.00089 3.14125 -3.14097 -0.00061 -0.00355 3.14073 3.13702 -0.00188 -3.14061 0.01580 0.00198 -3.12480 0.00078 -3.13960 3.13952 -0.00087 3.14053 0.00036 0.00174 -3.13843 0.00095 3.14147 -3.13920 0.00132 3.14007 -0.00090 -0.00047 -3.14144 -0.00056 3.12434 -3.14155 -0.01666 3.09109 -0.03431 1.53963 -1.60350 -3.14099 0.00007 -0.00011 3.14095 3.14111 -0.00127 0.00023 3.14104 -0.00005 3.14094 -3.14110 -0.00012 -0.00018 3.14113 -3.14098 0.00032 0.00010 3.14114 -3.14088 0.00015 0.00001 -3.14102 -3.14129 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001439 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.581622e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3817 1.4086 1.0849 1.4138 1.0865 1.4163 1.436 1.4427 1.3568 1.0863 1.3289 1.3641 1.0864 1.4161 1.3597 1.4363 1.4135 1.0863 1.0865 1.3816 1.407 1.0847 1.0853 1.3315 2.0771 1.8572 1.2351 1.4293 1.4129 1.413 1.3941 1.0866 1.3941 1.0866 1.3988 1.0872 1.3988 1.0872 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0484 121.3478 119.6038 119.4468 121.0751 119.4781 117.2172 123.377 119.4056 119.6356 122.8903 117.474 120.8533 122.8705 116.2763 120.9445 118.3446 120.7109 119.6162 117.6668 122.717 119.3702 117.3588 123.2707 121.0273 120.7186 118.2541 119.5152 119.4384 121.0464 119.1221 121.374 119.5039 120.9688 122.8353 116.1959 118.5283 115.0 126.4656 118.5267 148.0404 120.8721 120.9075 118.2203 120.7134 119.1624 120.1242 120.7071 119.1725 120.1203 120.4405 119.5121 120.0474 120.444 119.5127 120.0433 119.4746 120.2554 120.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 23 24 23 24 25 24 25 26 25 17 32 17 -1 -1 -2 179.5699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9194 180.3706 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -0.0245 -179.995 179.9803 0.0097 -179.9896 0.0205 0.0057 -179.9841 0.009 -179.8681 179.98 0.1029 179.9381 0.0123 -0.1797 179.8945 179.8883 -0.0937 0.0138 -179.9682 0.2787 -179.6674 -179.7915 0.2624 -0.017 -179.9444 0.0004 -179.9899 0.0547 179.9837 -179.9638 -0.0347 -0.2113 179.9448 179.7319 -0.112 -179.9376 0.9045 0.1181 -179.0398 0.0459 -179.8848 179.8801 -0.0507 179.9405 0.0215 0.1032 -179.8158 0.0561 179.9927 -179.8616 0.0749 179.9083 -0.0529 -0.0294 -179.9906 -0.0337 179.0172 -179.9967 -0.9457 177.1315 -1.9485 88.1897 -91.9025 -179.966 0.0064 -0.0059 179.9665 179.9719 -0.0754 0.0118 179.9645 -0.0019 179.962 -179.9741 -0.0101 -0.01 179.9739 -179.9623 0.0216 0.004 179.9736 -179.9598 0.0098 0.0019 -179.9677 -179.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 24 25 26 27 28 29 31 33 21 22 11 14 15 16 17 18 19 20 30 32 34 35 36 6-31G* 23 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 36 36 36 1.00e+00 60 F Grimme-D3 -0.0306804857 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.77339999999987 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0.000000 1.381651 0.000000 2.414180 1.413766 0.000000 2.741349 2.415822 1.416294 0.000000 1.408578 2.404780 2.760613 2.308453 0.000000 3.752678 2.508868 1.435958 2.462712 4.194341 0.000000 4.183814 3.743510 2.471427 1.442687 3.612488 2.834721 0.000000 5.050832 4.255756 2.842831 2.470994 4.778516 2.437962 1.416073 0.000000 4.850095 3.744750 2.436630 2.833490 4.988778 1.364094 2.462407 1.436340 0.000000 6.415560 5.667752 4.255608 3.744184 6.010987 3.744682 2.417234 1.413511 2.507727 0.000000 7.198897 6.308418 4.904751 4.630128 6.932273 4.104762 3.407568 2.166016 2.748633 1.086477 0.000000 6.926748 6.416899 5.052433 4.186385 6.251965 4.851185 2.743879 2.413839 3.751985 1.381631 2.153526 0.000000 6.255541 6.015837 4.783904 3.618806 5.360021 4.992890 2.313268 2.761125 4.195389 2.404346 3.400790 1.407046 0.000000 4.109994 2.738756 2.173402 3.435628 4.843320 1.086434 3.921035 3.429090 2.134204 4.637712 4.821162 5.832338 6.060728 0.000000 1.084935 2.155388 3.410425 3.825162 2.161261 4.656701 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1.331508 5.279957 5.991695 5.791768 4.603036 4.601583 3.368713 2.055906 0.000000 2.404542 2.802173 2.435947 1.356807 1.328872 3.725899 2.393406 3.686845 4.189624 4.810415 5.787853 4.947535 4.031426 4.601711 3.368616 3.888696 2.055280 5.275525 5.990323 4.605983 2.700020 0.000000 4.523324 4.978710 4.358524 2.969764 3.212254 5.374480 2.924098 4.297174 5.350203 4.874395 5.960043 4.383932 3.061797 6.392377 5.373381 6.062895 3.296084 6.355172 5.219750 3.123828 2.077073 2.192115 0.000000 5.745411 6.488696 6.084804 4.747937 4.338530 7.191721 4.772433 6.122479 7.206576 6.562392 7.644604 5.848235 4.445140 8.182730 6.383084 7.568547 3.946628 8.206226 6.504805 4.084031 3.782740 3.723260 1.857209 0.000000 6.716041 7.574850 7.266339 5.955619 5.314521 8.408623 6.005264 7.346476 8.441518 7.730931 8.806479 6.931300 5.525356 9.385999 7.236578 8.641769 4.740016 9.439221 7.498613 5.015575 4.979532 4.865809 3.092289 1.235112 0.000000 7.932846 8.881458 8.652914 7.364949 6.555150 9.822876 7.432794 8.766578 9.870683 9.104552 10.171932 8.237337 6.840327 10.787902 8.345836 9.931822 5.853918 10.866573 8.724801 6.225717 6.382363 6.232914 4.521633 2.664459 1.429349 0.000000 8.697376 9.669591 9.465697 8.189963 7.340877 10.635662 8.252071 9.570747 10.680188 9.877640 10.934739 8.980533 7.601718 11.594947 9.068069 10.708846 6.607980 11.668816 9.423787 6.946898 7.193636 7.058223 5.383863 3.600488 2.472256 1.412944 0.000000 8.624494 9.599855 9.413896 8.156792 7.284952 10.587771 8.242195 9.560214 10.650135 9.887041 10.942265 9.012613 7.639456 11.536546 8.983101 10.630029 6.551470 11.639949 9.470361 7.009215 7.208592 7.024995 5.386789 3.599930 2.472753 1.413018 2.425116 0.000000 9.948947 10.973778 10.820261 9.556927 8.614090 12.008923 9.630921 10.948244 12.063983 11.228028 12.279596 10.291614 8.921415 12.960573 10.248978 12.000040 7.818373 13.052848 10.684297 8.214205 8.558123 8.400446 6.749003 4.934401 3.748747 2.439697 1.394119 2.793534 0.000000 8.442358 9.368347 9.138102 7.878064 7.107789 10.277608 7.923477 9.213847 10.309464 9.519464 10.562702 8.649166 7.300182 11.231068 8.841361 10.399168 6.432654 11.283826 9.100367 6.682789 6.893278 6.792974 5.171603 3.570937 2.690272 2.161820 1.086625 3.410084 2.155200 0.000000 9.885470 10.912556 10.775108 9.528595 8.566599 11.966662 9.622486 10.939074 12.037475 11.236288 12.286296 10.319547 8.953500 12.908515 10.174081 11.929962 7.770777 13.027141 10.725290 8.266817 8.570658 8.372612 6.751314 4.933973 3.749043 2.439689 2.793441 1.394124 2.416378 3.880066 0.000000 8.308082 9.239793 9.042447 7.816679 7.004489 10.189388 7.905397 9.194666 10.254241 9.537212 10.576987 8.708790 7.370354 11.123661 8.685388 10.254201 6.328677 11.230938 9.186508 6.798042 6.921311 6.731385 5.177169 3.570095 2.691228 2.161994 3.410137 1.086623 3.880156 4.308290 2.155162 0.000000 10.496617 11.549632 11.424163 10.166479 9.170196 12.627683 10.255125 11.579370 12.694923 11.857428 12.910577 10.909035 9.535706 13.575208 10.762810 12.570436 8.343342 13.688288 11.288698 8.811766 9.178361 8.991757 7.346106 5.488935 4.253826 2.824477 2.424088 2.424163 1.398797 3.408432 1.398831 3.408469 0.000000 10.616588 11.643459 11.501933 10.253622 9.305409 12.682364 10.322818 11.622280 12.734398 11.883606 12.922763 10.939204 9.591929 13.626338 10.893863 12.657274 8.507924 13.713973 11.305488 8.875241 9.256154 9.109623 7.493530 5.741606 4.619327 3.420345 2.149115 3.880684 1.087158 2.475018 3.403680 4.967306 2.159037 0.000000 10.510140 11.540292 11.426083 10.206513 9.226740 12.610977 10.308908 11.607044 12.689716 11.897778 12.934395 10.986337 9.645365 13.537959 10.767690 12.538468 8.429576 13.670474 11.374860 8.962246 9.276988 9.063764 7.497315 5.741025 4.619822 3.420387 3.880611 2.149142 3.403664 4.967235 1.087177 2.474980 2.159038 4.305225 0.000000 11.515707 12.594490 12.496807 11.247455 10.206228 13.709013 11.341273 12.662929 13.781559 12.924734 13.973271 11.955564 10.590574 14.651463 11.741477 13.605657 9.352147 14.774193 12.305422 9.841575 10.258216 10.062984 8.432808 6.575637 5.340528 3.911179 3.408648 3.408808 2.160867 4.305665 2.161053 4.305808 1.086702 2.490696 2.490911 0.000000 0.5287461 0.0973575 0.0846712 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= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 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= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 4.87820905e+00 -2.95236074e+00 7.30162000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 29 6 6 6 6 6 6 1 6 1 6 1 1 1 -0.000783211 0.000226372 -0.000201062 0.000337828 -0.000397847 0.000137995 -0.000217044 0.000515960 -0.000280349 0.001600108 0.000671511 0.000239023 -0.000273941 -0.001709999 0.000240824 -0.000012037 -0.000486093 0.000082939 -0.000052483 -0.001294998 0.000126730 -0.000683972 -0.000054790 -0.000001980 0.000398392 0.000251381 -0.000042692 0.000582795 -0.000069290 -0.000041162 -0.000174005 -0.000124159 -0.000012198 -0.000337569 0.000507284 0.000027785 0.000858154 0.000767458 0.000021287 -0.000318081 -0.000019449 -0.000035358 0.000020858 0.000050643 0.000001909 0.000026442 0.000177494 0.000004856 -0.000239079 -0.000824363 0.000004890 -0.000113332 0.000258714 -0.000051841 -0.000022076 -0.000063801 -0.000024130 0.000579920 0.000334133 0.000035751 -0.000607427 0.000462069 -0.000206901 -0.001325760 0.001832724 -0.000311596 0.001986753 -0.002010397 0.000289690 0.002449256 -0.000688210 0.000405387 -0.002192464 0.001022147 -0.000220921 -0.002201220 0.000934314 -0.000232101 0.001138978 -0.000383723 -0.000323278 0.000999751 -0.000472842 0.000530799 -0.000445571 0.000200267 -0.000944576 -0.000270836 0.000101904 -0.000541996 -0.000570796 0.000208505 0.000890735 -0.000339475 0.000180674 0.000441915 -0.000235880 0.000120884 -0.000052701 0.000118317 -0.000093116 0.000151073 0.000159399 -0.000047040 -0.000101782 0.000159310 -0.000084322 -0.000006965 0.002449256 0.000694739 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1076.88227676956 -1076.88227892206 -0.000002152502 -1076.88227895654 -0.000000034479 -1076.88227895483 0.000000001710 -1076.88227895799 -0.000000003161 -1076.88227895812 -0.000000000134 -1076.88227895812 0.000000000006 -1076.88227896 7 1.003181135175e+03 -6.095808675900e+03 2.231388070239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 495387 IEndB= 495387 NGot= 671088640 MDV= 670766314 LenX= 670766314 LenY= 670609848 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 /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT16845.800S Wed Jan 7 16:46:16 2026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.163704 -0.158280 0.144309 0.209503 0.018062 -0.198330 0.240229 0.145925 -0.201310 -0.158199 0.195786 -0.162020 0.035286 0.180916 0.187250 0.192911 0.201293 0.181411 0.190887 0.212604 -0.483815 -0.434254 -0.088509 -0.028324 -0.234325 0.021908 -0.177552 -0.177355 -0.160264 0.157419 -0.160276 0.157421 -0.156374 0.157019 0.157042 0.155708 0.00000 -10.23293 -10.21414 -10.21323 -10.21062 -10.20936 -10.20143 -10.20034 -10.19934 -10.19858 -10.19799 -10.17960 -10.17959 -10.17918 -10.17913 -10.17779 -10.14705 -10.14086 -4.47548 -2.77436 -2.76927 -2.76478 -0.97884 -0.95285 -0.85922 -0.85000 -0.81816 -0.81280 -0.76316 -0.75886 -0.75516 -0.73874 -0.69104 -0.66717 -0.65620 -0.64579 -0.61285 -0.60384 -0.59680 -0.56340 -0.54731 -0.52473 -0.52354 -0.49280 -0.49200 -0.47721 -0.47131 -0.44427 -0.44380 -0.44337 -0.43294 -0.42776 -0.42477 -0.41535 -0.41237 -0.41190 -0.40249 -0.37783 -0.37004 -0.36703 -0.36032 -0.35094 -0.34435 -0.33797 -0.31511 -0.31129 -0.31084 -0.30910 -0.29162 -0.26588 -0.25546 -0.24882 -0.24208 -0.23235 -0.22924 -0.22793 -0.21589 -0.21001 -0.18504 -0.06954 -0.06301 -0.01983 -0.01940 -0.00263 0.00282 0.00958 0.01706 0.03954 0.04778 0.05648 0.07313 0.08388 0.10618 0.10748 0.11523 0.12242 0.12655 0.13551 0.15555 0.15580 0.16571 0.17298 0.17553 0.18399 0.18666 0.19566 0.20050 0.20256 0.20483 0.20671 0.21762 0.23191 0.23605 0.24381 0.24440 0.26047 0.26961 0.27980 0.28394 0.29385 0.30108 0.30339 0.31365 0.31877 0.32483 0.32660 0.33738 0.34394 0.36240 0.36923 0.37822 0.39382 0.44634 0.45364 0.47754 0.48209 0.48948 0.50796 0.51495 0.51731 0.52119 0.52475 0.53284 0.54106 0.54920 0.55278 0.55712 0.56491 0.57540 0.57752 0.58266 0.58356 0.59096 0.59149 0.59640 0.59759 0.60054 0.60915 0.61000 0.61577 0.61951 0.62640 0.62782 0.63450 0.63828 0.64742 0.65590 0.66281 0.66472 0.66660 0.67102 0.68645 0.69120 0.73174 0.73361 0.73532 0.75149 0.78279 0.78353 0.79828 0.80988 0.81302 0.82370 0.82699 0.83061 0.83598 0.84793 0.84839 0.85057 0.85500 0.87840 0.88004 0.88460 0.89457 0.90729 0.91605 0.92267 0.92565 0.93228 0.93962 0.95367 0.95489 0.96427 0.97839 0.97998 0.98885 0.99543 0.99844 1.03247 1.03879 1.05759 1.06212 1.09250 1.10285 1.11475 1.11979 1.12940 1.13713 1.15905 1.16383 1.18399 1.19016 1.20319 1.20344 1.21640 1.22899 1.23764 1.23790 1.24216 1.25634 1.26422 1.27211 1.29027 1.30638 1.34405 1.34681 1.35913 1.37792 1.38481 1.39607 1.43417 1.43738 1.44162 1.44253 1.45142 1.45408 1.45548 1.47325 1.47596 1.48181 1.48571 1.49546 1.50913 1.51558 1.51718 1.52128 1.54348 1.57394 1.60543 1.60735 1.62005 1.62837 1.66271 1.69499 1.70589 1.74891 1.75135 1.78126 1.78644 1.79315 1.81391 1.82974 1.83156 1.84618 1.84811 1.87106 1.90641 1.90723 1.91293 1.92741 1.94011 1.94802 1.95451 1.95987 1.96221 1.97438 1.98113 1.98849 1.99225 1.99764 2.03588 2.04314 2.06316 2.06958 2.09455 2.12050 2.14762 2.14799 2.15440 2.17014 2.17280 2.18347 2.18580 2.19792 2.20855 2.21250 2.21609 2.24501 2.26996 2.28556 2.29490 2.29653 2.30371 2.30639 2.31396 2.31715 2.33910 2.35502 2.39401 2.41073 2.48340 2.49127 2.49661 2.56108 2.58930 2.59220 2.60086 2.60781 2.62332 2.62878 2.64242 2.65121 2.66782 2.68085 2.69127 2.70497 2.71671 2.72061 2.74024 2.74147 2.75184 2.79655 2.81020 2.81597 2.82256 2.83952 2.87269 2.87757 2.87968 2.91020 2.93234 3.00004 3.02539 3.10812 3.15591 3.15982 3.33607 3.35330 3.42443 3.50220 3.50623 3.58519 57.48486 57.56950 57.73450 78.45406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.163164 -0.157393 0.143399 0.222120 0.021868 -0.198484 0.237628 0.144961 -0.200363 -0.157639 0.195593 -0.162283 0.030426 0.181369 0.188545 0.194025 0.204447 0.181592 0.190463 0.210349 -0.476192 -0.449559 -0.091367 -0.027767 -0.235891 0.021333 -0.177715 -0.177628 -0.160179 0.157623 -0.160106 0.157575 -0.156942 0.156988 0.157032 0.155331 0.00000 4.96108443e+00 -2.99745338e+00 7.13314853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.6098 -7.6188 1.8131 14.8439 -204.2176 -88.7195 -137.6408 17.3637 -8.4620 -1.8547 -60.6916 54.8065 5.8851 17.3637 -8.4620 -1.8547 2156.8593 119.3413 154.5859 477.3055 97.7943 108.1276 571.6034 154.9660 62.9233 2.0936 -27575.9198 -4318.3004 -667.5663 -24.3833 -1643.3755 1429.7540 193.1859 -1273.0680 199.0742 -4755.0623 -4221.0033 -1143.9905 -5.5293 -440.9265 75.9195 0 -1076.882279 4.561E-9 4.549E-6 -45.122723,40.7472724,4.3754506,12.9094619,-6.2913063,-1.3789507 C01 [X(C20H13Cu1N2)] 4.9610844 -2.9974534 0.7133149 -0.000005585 0.000003127 0.000004281 0.000002909 -0.000002111 0.000003003 0.000005242 -0.000003532 0.000000582 -0.000001826 0.000006593 0.000003898 0.000005306 -0.000002543 -0.000001970 -0.000008319 -0.000006927 0.000000219 -0.000007803 -0.000013267 -0.000004843 -0.000002558 -0.000009199 0.000002686 0.000003879 0.000005439 -0.000002172 0.000000807 0.000004019 -0.000003751 0.000000527 -0.000004310 -0.000002349 0.000006160 -0.000002025 -0.000003599 -0.000006877 -0.000011799 0.000003579 -0.000000347 -0.000000935 0.000001586 -0.000001727 0.000000068 0.000004630 -0.000002060 0.000000014 0.000003794 -0.000001482 0.000000893 0.000005131 -0.000000967 -0.000002394 0.000000093 0.000000053 -0.000001501 -0.000004039 0.000002193 0.000000030 -0.000005130 0.000007825 0.000015995 -0.000005456 0.000001301 0.000008071 0.000009824 -0.000010190 0.000004223 -0.000010940 -0.000000568 -0.000007016 0.000007058 0.000004590 0.000001892 -0.000003911 -0.000002103 -0.000000309 0.000002969 0.000002264 -0.000003758 0.000001300 0.000002188 0.000000396 -0.000002842 -0.000000518 0.000004107 -0.000000122 -0.000000551 0.000001808 -0.000000361 0.000003166 0.000003190 -0.000001113 0.000001984 0.000005963 -0.000000066 0.000000491 0.000000947 -0.000001409 -0.000000267 -0.000000929 -0.000000793 0.000001598 0.000003388 -0.000000070 0.000001268 0.000002393 0.000000305 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.9556,-5.2354,-.1012;-2.5917,-5.368,.0747;-1.7761,-4.2132,.0808;-2.4201,-2.9644,-.0973;-4.5014,-3.9479,-.2702;-.3512,-4.2533,.2539;-1.6379,-1.7522,-.0986;-.2341,-1.8249,.0725;.3885,-3.1072,.2493;.4854,-.6083,.0623;1.5641,-.6233,.1915;-.1951,.5817,-.1102;-1.5926,.5542,-.271;.1251,-5.2205,.3887;-4.6102,-6.1005,-.1113;-2.1358,-6.3452,.208;-5.5697,-3.8097,-.4106;1.4663,-3.1417,.3809;.3256,1.5332,-.123;-2.1572,1.4711,-.4072;-2.2979,-.5752,-.2659;-3.7606,-2.8446,-.269;-4.3585,-.7447,-.4641;-5.9984,.106,-.6553;-7.0926,.6631,-.789;-8.3579,1.3101,-.9417;-8.8606,1.6261,-2.2238;-9.1391,1.6517,.1851;-10.0949,2.2579,-2.3689;-8.2722,1.3708,-3.101;-10.3724,2.2833,.0314;-8.7675,1.4154,1.1785;-10.8575,2.59,-1.2442;-10.4627,2.4925,-3.3646;-10.9576,2.537,.9118;-11.819,3.0828,-1.3608;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 Gaussian 09 GINC-G1NODER29 G1JESUS Title ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 331.77339999999987 AuxInfo=1/0/N:1,12,2,10,6,9,5,13,3,8,4,7,22,21;24,25,33,29,31,27,28,26;23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;/rA:36nC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNCuC2C2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s1;s3;s4;s7;s6s8;s8;s10;s10;s12;s6;s1;s2;s5;s9;s12;s13;s7s13;s4s5;s21s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;/rC:-3.9556,-5.2354,-.1012;-2.5917,-5.368,.0747;-1.7761,-4.2132,.0808;-2.4201,-2.9644,-.0973;-4.5014,-3.9479,-.2702;-.3512,-4.2533,.2539;-1.6379,-1.7522,-.0986;-.2341,-1.8249,.0725;.3885,-3.1072,.2493;.4854,-.6083,.0623;1.5641,-.6233,.1915;-.1951,.5817,-.1102;-1.5926,.5542,-.271;.125,-5.2205,.3887;-4.6102,-6.1005,-.1113;-2.1358,-6.3452,.208;-5.5697,-3.8097,-.4106;1.4663,-3.1417,.3809;.3256,1.5332,-.123;-2.1572,1.4711,-.4072;-2.2979,-.5752,-.2659;-3.7606,-2.8446,-.269;-4.3585,-.7447,-.4641;-5.9984,.106,-.6553;-7.0926,.6631,-.789;-8.3579,1.3101,-.9417;-8.8606,1.6261,-2.2238;-9.1391,1.6517,.1851;-10.0949,2.2579,-2.3689;-8.2722,1.3708,-3.101;-10.3724,2.2833,.0314;-8.7675,1.4154,1.1785;-10.8575,2.59,-1.2443;-10.4627,2.4925,-3.3646;-10.9576,2.537,.9118;-11.819,3.0828,-1.3608;/R:/0/N:33,29,31,1,12,27,28,2,10,6,9,25,24,5,13,26,3,8,4,7,23,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3 Title Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 63 12 12 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3501431.1.iqtc09bis.q/Gau-50550.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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3817 1.4086 1.0849 1.4138 1.0865 1.4163 1.436 1.4427 1.3568 1.0863 1.3289 1.3641 1.0864 1.4161 1.3597 1.4363 1.4135 1.0863 1.0865 1.3816 1.407 1.0847 1.0853 1.3315 2.0771 1.8572 1.2351 1.4293 1.4129 1.413 1.3941 1.0866 1.3941 1.0866 1.3988 1.0872 1.3988 1.0872 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0484 121.3478 119.6038 119.4468 121.0751 119.4781 117.2172 123.377 119.4056 119.6356 122.8903 117.474 120.8533 122.8705 116.2763 120.9445 118.3446 120.7109 119.6162 117.6668 122.717 119.3702 117.3588 123.2707 121.0273 120.7186 118.2541 119.5152 119.4384 121.0464 119.1221 121.374 119.5039 120.9688 122.8353 116.1959 118.5283 115.0 126.4656 118.5267 148.0404 120.8721 120.9075 118.2203 120.7134 119.1624 120.1242 120.7071 119.1725 120.1203 120.4405 119.5121 120.0474 120.444 119.5127 120.0433 119.4746 120.2554 120.27 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 A62 A63 23 24 23 24 24 25 24 25 25 26 25 26 17 32 17 32 -1 -1 -2 -2 179.5699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9194 180.3706 179.8702 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -0.0245 -179.995 179.9803 0.0097 -179.9896 0.0205 0.0057 -179.9841 0.009 -179.8681 179.98 0.1029 179.9381 0.0123 -0.1797 179.8945 179.8883 -0.0937 0.0138 -179.9682 0.2787 -179.6674 -179.7915 0.2624 -0.017 -179.9444 0.0004 -179.9899 0.0547 179.9837 -179.9638 -0.0347 -0.2113 179.9448 179.7319 -0.112 -179.9376 0.9045 0.1181 -179.0398 0.0459 -179.8848 179.8801 -0.0507 179.9405 0.0215 0.1032 -179.8158 0.0561 179.9927 -179.8616 0.0749 179.9083 -0.0529 -0.0294 -179.9906 -0.0337 179.0172 -179.9967 -0.9457 177.1315 -1.9485 88.1897 -91.9025 -179.966 0.0064 -0.0059 179.9665 179.9719 -0.0754 0.0118 179.9645 -0.0019 179.962 -179.9741 -0.0101 -0.01 179.9739 -179.9623 0.0216 0.004 179.9736 -179.9598 0.0098 0.0019 -179.9677 -179.9819 0.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00180 0.00416 0.00882 0.00893 0.01425 0.01539 0.01668 0.01706 0.01741 0.01796 0.01839 0.01842 0.01991 0.02130 0.02219 0.02294 0.02329 0.02340 0.02359 0.02424 0.02543 0.02600 0.02640 0.02658 0.02752 0.02762 0.02797 0.02851 0.02896 0.02990 0.03021 0.03699 0.03736 0.04316 0.05919 0.06398 0.09325 0.10923 0.10981 0.11004 0.11579 0.11625 0.11984 0.12137 0.12311 0.12446 0.12509 0.12920 0.13038 0.13206 0.13284 0.14784 0.16977 0.18561 0.19139 0.19251 0.19351 0.19360 0.19974 0.20169 0.20279 0.20583 0.21784 0.23032 0.26356 0.27476 0.27844 0.29163 0.31535 0.35182 0.35882 0.35960 0.36131 0.36148 0.36168 0.36317 0.36339 0.36364 0.36425 0.36570 0.36618 0.36694 0.36825 0.37325 0.38084 0.38859 0.41534 0.42064 0.42914 0.43954 0.44032 0.45884 0.46639 0.46741 0.50291 0.50765 0.51305 0.52463 0.54105 0.55840 0.82824 0.94285 Angle between quadratic step and forces= 55.46 degrees. 1 2 0.00031811 0.00000006 0.00000002 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 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 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 2.61094 2.66183 2.05023 2.67163 2.05323 2.67641 2.71357 2.72628 2.56399 2.05287 2.51120 2.57776 2.05306 2.67599 2.56955 2.71429 2.67115 2.05284 2.05314 2.61090 2.65893 2.04987 2.05098 2.51619 3.92510 3.50962 2.33402 2.70108 2.67008 2.67022 2.63450 2.05342 2.63451 2.05342 2.64334 2.05443 2.64341 2.05447 2.05357 2.07779 2.11792 2.08748 2.08474 2.11316 2.08529 2.04583 2.15334 2.08402 2.08804 2.14484 2.05031 2.10929 2.14449 2.02940 2.11088 2.06550 2.10680 2.08770 2.05367 2.14182 2.08340 2.04830 2.15148 2.11233 2.10694 2.06392 2.08593 2.08459 2.11266 2.07907 2.11838 2.08574 2.11130 2.14388 2.02800 2.06871 2.00713 2.20724 2.06868 2.58379 2.10962 2.11023 2.06333 2.10685 2.07978 2.09656 2.10674 2.07995 2.09650 2.10208 2.08588 2.09522 2.10214 2.08589 2.09515 2.08523 2.09885 2.09911 3.13409 3.14019 3.14806 3.13933 -0.00043 -3.14150 3.14125 0.00017 -3.14141 0.00036 0.00010 -3.14132 0.00016 -3.13929 3.14124 0.00180 3.14051 0.00021 -0.00314 3.13975 3.13964 -0.00164 0.00024 -3.14104 0.00486 -3.13579 -3.13795 0.00458 -0.00030 -3.14062 0.00001 -3.14142 0.00095 3.14131 -3.14096 -0.00061 -0.00369 3.14063 3.13691 -0.00195 -3.14050 0.01579 0.00206 -3.12483 0.00080 -3.13958 3.13950 -0.00088 3.14055 0.00038 0.00180 -3.13838 0.00098 3.14146 -3.13918 0.00131 3.13999 -0.00092 -0.00051 -3.14143 -0.00059 3.12444 -3.14153 -0.01651 3.09153 -0.03401 1.53920 -1.60400 -3.14100 0.00011 -0.00010 3.14101 3.14110 -0.00132 0.00021 3.14097 -0.00003 3.14093 -3.14114 -0.00018 -0.00017 3.14114 -3.14093 0.00038 0.00007 3.14113 -3.14089 0.00017 0.00003 -3.14103 -3.14128 0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00011 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00003 0.00028 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00005 -0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00004 0.00003 0.00008 0.00007 0.00007 0.00004 0.00003 -0.00001 -0.00017 -0.00014 -0.00016 -0.00013 -0.00003 -0.00005 0.00002 -0.00004 -0.00006 -0.00006 -0.00002 -0.00003 0.00014 0.00010 0.00011 0.00007 -0.00012 -0.00005 -0.00008 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00009 0.00003 0.00007 0.00001 0.00003 -0.00004 -0.00003 -0.00011 -0.00014 -0.00006 0.00023 0.00025 0.00000 -0.00005 -0.00001 -0.00006 0.00001 0.00006 0.00002 0.00008 -0.00002 0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00006 -0.00007 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00018 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00011 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00003 0.00028 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00005 -0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00004 0.00003 0.00008 0.00007 0.00007 0.00004 0.00003 -0.00001 -0.00017 -0.00014 -0.00016 -0.00013 -0.00003 -0.00005 0.00002 -0.00004 -0.00006 -0.00006 -0.00002 -0.00003 0.00014 0.00010 0.00011 0.00007 -0.00012 -0.00005 -0.00008 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00009 0.00003 0.00007 0.00001 0.00003 -0.00004 -0.00003 -0.00011 -0.00014 -0.00006 0.00023 0.00025 0.00000 -0.00005 -0.00001 -0.00006 0.00001 0.00006 0.00002 0.00008 -0.00002 0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00006 -0.00007 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 2.61095 2.66182 2.05023 2.67163 2.05323 2.67643 2.71355 2.72625 2.56398 2.05287 2.51120 2.57778 2.05306 2.67599 2.56958 2.71428 2.67116 2.05284 2.05314 2.61089 2.65895 2.04987 2.05099 2.51616 3.92528 3.50957 2.33402 2.70108 2.67008 2.67021 2.63451 2.05342 2.63451 2.05342 2.64334 2.05443 2.64341 2.05447 2.05357 2.07779 2.11792 2.08748 2.08473 2.11316 2.08529 2.04583 2.15333 2.08403 2.08804 2.14485 2.05030 2.10928 2.14451 2.02939 2.11087 2.06552 2.10680 2.08768 2.05369 2.14181 2.08342 2.04830 2.15146 2.11232 2.10693 2.06393 2.08591 2.08459 2.11268 2.07907 2.11839 2.08572 2.11128 2.14390 2.02801 2.06870 2.00709 2.20729 2.06867 2.58390 2.10960 2.11025 2.06333 2.10685 2.07978 2.09655 2.10674 2.07996 2.09649 2.10208 2.08588 2.09523 2.10215 2.08589 2.09515 2.08522 2.09886 2.09910 3.13418 3.14016 3.14834 3.13937 -0.00042 -3.14152 3.14126 0.00016 -3.14136 0.00035 0.00015 -3.14133 0.00014 -3.13935 3.14125 0.00176 3.14056 0.00025 -0.00305 3.13982 3.13972 -0.00160 0.00027 -3.14104 0.00469 -3.13593 -3.13811 0.00445 -0.00033 -3.14067 0.00003 -3.14146 0.00090 3.14125 -3.14098 -0.00063 -0.00354 3.14073 3.13702 -0.00188 -3.14062 0.01574 0.00198 -3.12485 0.00077 -3.13961 3.13951 -0.00087 3.14054 0.00037 0.00174 -3.13843 0.00094 3.14144 -3.13921 0.00130 3.14008 -0.00090 -0.00044 -3.14142 -0.00055 3.12440 -3.14156 -0.01661 3.09139 -0.03407 1.53943 -1.60375 -3.14100 0.00006 -0.00012 3.14094 3.14111 -0.00125 0.00023 3.14105 -0.00005 3.14094 -3.14110 -0.00011 -0.00018 3.14112 -3.14099 0.00031 0.00011 3.14114 -3.14088 0.00015 0.00001 -3.14103 -3.14129 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001479 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.495246e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 21 23 24 25 26 26 27 27 28 28 29 29 31 31 33 2 5 15 3 16 4 6 7 22 17 22 9 14 8 21 9 10 18 11 12 13 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.3817 1.4086 1.0849 1.4138 1.0865 1.4163 1.436 1.4427 1.3568 1.0863 1.3289 1.3641 1.0864 1.4161 1.3597 1.4363 1.4135 1.0863 1.0865 1.3816 1.407 1.0847 1.0853 1.3315 2.0771 1.8572 1.2351 1.4293 1.4129 1.413 1.3941 1.0866 1.3941 1.0866 1.3988 1.0872 1.3988 1.0872 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 7 1 1 17 3 3 9 4 4 8 7 7 9 6 6 8 8 8 11 10 10 13 12 12 20 7 7 13 4 21 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 21 21 21 22 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 5 15 15 3 16 16 4 6 6 7 22 22 17 22 22 9 14 14 8 21 21 9 10 10 8 18 18 11 12 12 13 19 19 20 21 21 13 23 23 5 24 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 119.0484 121.3478 119.6038 119.4468 121.0751 119.4781 117.2172 123.377 119.4056 119.6356 122.8903 117.474 120.8533 122.8705 116.2763 120.9445 118.3446 120.7109 119.6162 117.6668 122.717 119.3702 117.3588 123.2707 121.0273 120.7186 118.2541 119.5152 119.4384 121.0464 119.1221 121.374 119.5039 120.9688 122.8353 116.1959 118.5283 115.0 126.4656 118.5267 148.0404 120.8721 120.9075 118.2203 120.7134 119.1624 120.1242 120.7071 119.1725 120.1203 120.4405 119.5121 120.0474 120.444 119.5127 120.0433 119.4746 120.2554 120.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 23 24 23 24 25 24 25 26 25 17 32 17 -1 -1 -2 179.5699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9194 180.3706 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 5 5 15 15 2 2 15 15 1 1 16 16 2 2 6 6 2 2 4 4 3 3 22 22 3 7 1 17 3 3 14 14 4 4 21 21 4 4 8 8 7 7 10 10 7 7 9 9 8 8 11 11 10 10 19 19 12 12 20 20 7 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 21 21 23 23 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 22 22 22 22 9 9 9 9 8 8 8 8 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 21 21 21 21 23 23 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 3 16 3 16 17 22 17 22 4 6 4 6 7 22 7 22 9 14 9 14 8 21 8 21 5 5 4 4 8 18 8 18 9 10 9 10 13 23 13 23 6 18 6 18 11 12 11 12 13 19 13 19 20 21 20 21 7 23 7 23 24 24 27 28 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -0.0245 -179.995 179.9803 0.0097 -179.9896 0.0205 0.0057 -179.9841 0.009 -179.8681 179.98 0.1029 179.9381 0.0123 -0.1797 179.8945 179.8883 -0.0937 0.0138 -179.9682 0.2787 -179.6674 -179.7915 0.2624 -0.017 -179.9444 0.0004 -179.9899 0.0547 179.9837 -179.9638 -0.0347 -0.2113 179.9448 179.7319 -0.112 -179.9376 0.9045 0.1181 -179.0398 0.0459 -179.8848 179.8801 -0.0507 179.9405 0.0215 0.1032 -179.8158 0.0561 179.9927 -179.8616 0.0749 179.9083 -0.0529 -0.0294 -179.9906 -0.0337 179.0172 -179.9967 -0.9457 177.1315 -1.9485 88.1897 -91.9025 -179.966 0.0064 -0.0059 179.9665 179.9719 -0.0754 0.0118 179.9645 -0.0019 179.962 -179.9741 -0.0101 -0.01 179.9739 -179.9623 0.0216 0.004 179.9736 -179.9598 0.0098 0.0019 -179.9677 -179.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305509288 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.381651 0.000000 2.414180 1.413766 0.000000 2.741349 2.415822 1.416294 0.000000 1.408578 2.404780 2.760613 2.308453 0.000000 3.752678 2.508868 1.435958 2.462712 4.194341 0.000000 4.183814 3.743510 2.471427 1.442687 3.612488 2.834721 0.000000 5.050832 4.255756 2.842831 2.470994 4.778516 2.437962 1.416073 0.000000 4.850095 3.744750 2.436630 2.833490 4.988778 1.364094 2.462407 1.436340 0.000000 6.415560 5.667752 4.255608 3.744184 6.010987 3.744682 2.417234 1.413511 2.507727 0.000000 7.198897 6.308418 4.904751 4.630128 6.932273 4.104762 3.407568 2.166016 2.748633 1.086477 0.000000 6.926748 6.416899 5.052433 4.186385 6.251965 4.851185 2.743879 2.413839 3.751985 1.381631 2.153526 0.000000 6.255541 6.015837 4.783904 3.618806 5.360021 4.992890 2.313268 2.761125 4.195389 2.404346 3.400790 1.407046 0.000000 4.109994 2.738756 2.173402 3.435628 4.843320 1.086434 3.921035 3.429090 2.134204 4.637712 4.821162 5.832338 6.060728 0.000000 1.084935 2.155388 3.410425 3.825162 2.161261 4.656701 5.267136 6.120841 5.837562 7.494008 8.259154 8.009076 7.308686 4.842206 0.000000 2.153883 1.086525 2.165886 3.406436 3.401796 2.750108 4.630117 4.905904 4.105937 6.309066 6.813945 7.200672 6.937345 2.531620 2.506892 0.000000 2.175704 3.396017 3.846560 3.276101 1.086331 5.279372 4.448563 5.713269 6.035685 6.865675 7.836267 6.947032 5.905961 5.921122 2.501674 4.313205 0.000000 5.832018 4.638601 3.427964 3.919670 6.056971 2.134184 3.434647 2.172650 1.086315 2.735293 2.527447 4.106708 4.841677 2.473857 6.776423 4.823578 7.111805 0.000000 8.008925 7.495089 6.122099 5.269560 7.305055 5.838157 3.827506 3.410083 4.655744 2.155483 2.506708 1.084745 2.158655 6.776020 9.090444 8.260627 7.961393 4.838448 0.000000 6.950100 6.869774 5.717894 4.454068 5.905819 6.038814 3.279354 3.846037 5.279391 3.395284 4.311984 2.174707 1.085334 7.114681 7.964517 7.840489 6.287384 5.918514 2.499782 0.000000 4.949010 4.813910 3.691597 2.398333 4.028735 4.193887 1.359749 2.436310 3.727362 2.802813 3.889287 2.405079 1.331508 5.279957 5.991695 5.791768 4.603036 4.601583 3.368713 2.055906 0.000000 2.404542 2.802173 2.435947 1.356807 1.328872 3.725899 2.393406 3.686845 4.189624 4.810415 5.787853 4.947535 4.031426 4.601711 3.368616 3.888696 2.055280 5.275525 5.990323 4.605983 2.700020 0.000000 4.523324 4.978710 4.358524 2.969764 3.212254 5.374480 2.924098 4.297174 5.350203 4.874395 5.960043 4.383932 3.061797 6.392377 5.373381 6.062895 3.296084 6.355172 5.219750 3.123828 2.077073 2.192115 0.000000 5.745411 6.488696 6.084804 4.747937 4.338530 7.191721 4.772433 6.122479 7.206576 6.562392 7.644604 5.848235 4.445140 8.182730 6.383084 7.568547 3.946628 8.206226 6.504805 4.084031 3.782740 3.723260 1.857209 0.000000 6.716041 7.574850 7.266339 5.955619 5.314521 8.408623 6.005264 7.346476 8.441518 7.730931 8.806479 6.931300 5.525356 9.385999 7.236578 8.641769 4.740016 9.439221 7.498613 5.015575 4.979532 4.865809 3.092289 1.235112 0.000000 7.932846 8.881458 8.652914 7.364949 6.555150 9.822876 7.432794 8.766578 9.870683 9.104552 10.171932 8.237337 6.840327 10.787902 8.345836 9.931822 5.853918 10.866573 8.724801 6.225717 6.382363 6.232914 4.521633 2.664459 1.429349 0.000000 8.697376 9.669591 9.465697 8.189963 7.340877 10.635662 8.252071 9.570747 10.680188 9.877640 10.934739 8.980533 7.601718 11.594947 9.068069 10.708846 6.607980 11.668816 9.423787 6.946898 7.193636 7.058223 5.383863 3.600488 2.472256 1.412944 0.000000 8.624494 9.599855 9.413896 8.156792 7.284952 10.587771 8.242195 9.560214 10.650135 9.887041 10.942265 9.012613 7.639456 11.536546 8.983101 10.630029 6.551470 11.639949 9.470361 7.009215 7.208592 7.024995 5.386789 3.599930 2.472753 1.413018 2.425116 0.000000 9.948947 10.973778 10.820261 9.556927 8.614090 12.008923 9.630921 10.948244 12.063983 11.228028 12.279596 10.291614 8.921415 12.960573 10.248978 12.000040 7.818373 13.052848 10.684297 8.214205 8.558123 8.400446 6.749003 4.934401 3.748747 2.439697 1.394119 2.793534 0.000000 8.442358 9.368347 9.138102 7.878064 7.107789 10.277608 7.923477 9.213847 10.309464 9.519464 10.562702 8.649166 7.300182 11.231068 8.841361 10.399168 6.432654 11.283826 9.100367 6.682789 6.893278 6.792974 5.171603 3.570937 2.690272 2.161820 1.086625 3.410084 2.155200 0.000000 9.885470 10.912556 10.775108 9.528595 8.566599 11.966662 9.622486 10.939074 12.037475 11.236288 12.286296 10.319547 8.953500 12.908515 10.174081 11.929962 7.770777 13.027141 10.725290 8.266817 8.570658 8.372612 6.751314 4.933973 3.749043 2.439689 2.793441 1.394124 2.416378 3.880066 0.000000 8.308082 9.239793 9.042447 7.816679 7.004489 10.189388 7.905397 9.194666 10.254241 9.537212 10.576987 8.708790 7.370354 11.123661 8.685388 10.254201 6.328677 11.230938 9.186508 6.798042 6.921311 6.731385 5.177169 3.570095 2.691228 2.161994 3.410137 1.086623 3.880156 4.308290 2.155162 0.000000 10.496617 11.549632 11.424163 10.166479 9.170196 12.627683 10.255125 11.579370 12.694923 11.857428 12.910577 10.909035 9.535706 13.575208 10.762810 12.570436 8.343342 13.688288 11.288698 8.811766 9.178361 8.991757 7.346106 5.488935 4.253826 2.824477 2.424088 2.424163 1.398797 3.408432 1.398831 3.408469 0.000000 10.616588 11.643459 11.501933 10.253622 9.305409 12.682364 10.322818 11.622280 12.734398 11.883606 12.922763 10.939204 9.591929 13.626338 10.893863 12.657274 8.507924 13.713973 11.305488 8.875241 9.256154 9.109623 7.493530 5.741606 4.619327 3.420345 2.149115 3.880684 1.087158 2.475018 3.403680 4.967306 2.159037 0.000000 10.510140 11.540292 11.426083 10.206513 9.226740 12.610977 10.308908 11.607044 12.689716 11.897778 12.934395 10.986337 9.645365 13.537959 10.767690 12.538468 8.429576 13.670474 11.374860 8.962246 9.276988 9.063764 7.497315 5.741025 4.619822 3.420387 3.880611 2.149142 3.403664 4.967235 1.087177 2.474980 2.159038 4.305225 0.000000 11.515707 12.594490 12.496807 11.247455 10.206228 13.709013 11.341273 12.662929 13.781559 12.924734 13.973271 11.955564 10.590574 14.651463 11.741477 13.605657 9.352147 14.774193 12.305422 9.841575 10.258216 10.062984 8.432808 6.575637 5.340528 3.911179 3.408648 3.408808 2.160867 4.305665 2.161053 4.305808 1.086702 2.490696 2.490911 0.000000 0.5287461 0.0973575 0.0846712 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. 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= 381 381 381 381 381 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1076.88227895806 -1076.88227896 1 1.003181134576e+03 -6.095808684140e+03 2.231388079077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 495387 IEndB= 495387 NGot= 671088640 MDV= 670766314 LenX= 670766314 LenY= 670609848 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 671087906 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 0. 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.38D-12 1.00D-08 XBig12= 5.58D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.38D-12 1.00D-08 XBig12= 9.13D+01 2.55D+00. 108 vectors produced by pass 2 Test12= 2.38D-12 1.00D-08 XBig12= 1.59D+00 2.18D-01. 108 vectors produced by pass 3 Test12= 2.38D-12 1.00D-08 XBig12= 1.07D-02 1.36D-02. 108 vectors produced by pass 4 Test12= 2.38D-12 1.00D-08 XBig12= 3.44D-05 1.05D-03. 70 vectors produced by pass 5 Test12= 2.38D-12 1.00D-08 XBig12= 5.42D-08 2.90D-05. 3 vectors produced by pass 6 Test12= 2.38D-12 1.00D-08 XBig12= 6.50D-11 8.70D-07. 3 vectors produced by pass 7 Test12= 2.38D-12 1.00D-08 XBig12= 7.00D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 616 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 530.704 -59.979 426.115 36.356 -25.920 211.990 564.197 -57.062 461.299 37.286 -27.142 237.090 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT5964.500S Wed Jan 7 16:52:32 2026 -10.23293 -10.21414 -10.21323 -10.21062 -10.20936 -10.20143 -10.20034 -10.19934 -10.19858 -10.19799 -10.17960 -10.17959 -10.17918 -10.17913 -10.17779 -10.14705 -10.14086 -4.47548 -2.77436 -2.76927 -2.76478 -0.97884 -0.95285 -0.85922 -0.85000 -0.81816 -0.81280 -0.76316 -0.75886 -0.75516 -0.73874 -0.69104 -0.66717 -0.65620 -0.64579 -0.61285 -0.60384 -0.59680 -0.56340 -0.54731 -0.52473 -0.52354 -0.49280 -0.49200 -0.47721 -0.47131 -0.44427 -0.44380 -0.44337 -0.43294 -0.42776 -0.42477 -0.41535 -0.41237 -0.41190 -0.40249 -0.37783 -0.37004 -0.36703 -0.36032 -0.35094 -0.34435 -0.33797 -0.31511 -0.31129 -0.31084 -0.30910 -0.29162 -0.26588 -0.25546 -0.24882 -0.24208 -0.23235 -0.22924 -0.22793 -0.21589 -0.21001 -0.18504 -0.06954 -0.06301 -0.01983 -0.01940 -0.00263 0.00282 0.00958 0.01706 0.03954 0.04778 0.05648 0.07313 0.08388 0.10618 0.10748 0.11523 0.12242 0.12655 0.13551 0.15555 0.15580 0.16571 0.17298 0.17553 0.18399 0.18666 0.19566 0.20050 0.20256 0.20483 0.20671 0.21762 0.23191 0.23605 0.24381 0.24440 0.26047 0.26961 0.27980 0.28394 0.29385 0.30108 0.30339 0.31365 0.31877 0.32483 0.32660 0.33738 0.34394 0.36240 0.36923 0.37822 0.39382 0.44634 0.45364 0.47754 0.48209 0.48948 0.50796 0.51495 0.51731 0.52119 0.52475 0.53284 0.54106 0.54920 0.55278 0.55712 0.56491 0.57540 0.57752 0.58266 0.58356 0.59096 0.59149 0.59640 0.59759 0.60054 0.60915 0.61000 0.61577 0.61951 0.62640 0.62782 0.63450 0.63828 0.64742 0.65590 0.66281 0.66472 0.66660 0.67102 0.68645 0.69120 0.73174 0.73361 0.73532 0.75149 0.78279 0.78353 0.79828 0.80988 0.81302 0.82370 0.82699 0.83061 0.83598 0.84793 0.84839 0.85057 0.85500 0.87840 0.88004 0.88460 0.89457 0.90729 0.91605 0.92267 0.92565 0.93228 0.93962 0.95367 0.95489 0.96427 0.97839 0.97998 0.98885 0.99543 0.99844 1.03247 1.03879 1.05759 1.06212 1.09250 1.10285 1.11475 1.11979 1.12940 1.13713 1.15905 1.16383 1.18399 1.19016 1.20319 1.20344 1.21640 1.22899 1.23764 1.23790 1.24216 1.25634 1.26422 1.27211 1.29027 1.30638 1.34405 1.34681 1.35913 1.37792 1.38481 1.39607 1.43417 1.43738 1.44162 1.44253 1.45142 1.45408 1.45548 1.47325 1.47596 1.48181 1.48571 1.49546 1.50913 1.51558 1.51718 1.52128 1.54348 1.57394 1.60543 1.60735 1.62005 1.62837 1.66271 1.69499 1.70589 1.74891 1.75135 1.78126 1.78644 1.79315 1.81391 1.82974 1.83156 1.84618 1.84811 1.87106 1.90641 1.90723 1.91293 1.92741 1.94011 1.94802 1.95451 1.95987 1.96221 1.97438 1.98113 1.98849 1.99225 1.99764 2.03588 2.04314 2.06316 2.06958 2.09455 2.12050 2.14762 2.14799 2.15440 2.17014 2.17280 2.18347 2.18580 2.19792 2.20855 2.21250 2.21609 2.24501 2.26996 2.28556 2.29490 2.29653 2.30371 2.30639 2.31396 2.31715 2.33910 2.35502 2.39401 2.41073 2.48340 2.49127 2.49661 2.56108 2.58930 2.59220 2.60086 2.60781 2.62332 2.62878 2.64242 2.65121 2.66782 2.68085 2.69127 2.70497 2.71671 2.72061 2.74024 2.74147 2.75184 2.79655 2.81020 2.81597 2.82256 2.83952 2.87269 2.87757 2.87968 2.91020 2.93234 3.00004 3.02539 3.10812 3.15591 3.15982 3.33607 3.35330 3.42443 3.50220 3.50623 3.58519 57.48486 57.56950 57.73450 78.45406 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C H C C H H H H H H H N N Cu C C C C C C H C H C H H H -0.163163 -0.157394 0.143399 0.222120 0.021868 -0.198484 0.237628 0.144960 -0.200363 -0.157639 0.195593 -0.162283 0.030426 0.181369 0.188545 0.194025 0.204447 0.181592 0.190463 0.210349 -0.476192 -0.449558 -0.091367 -0.027766 -0.235891 0.021332 -0.177715 -0.177628 -0.160178 0.157623 -0.160106 0.157575 -0.156942 0.156988 0.157032 0.155331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 21 22 23 24 25 26 27 28 29 31 33 C C C C C C C C C C C C N N Cu C C C C C C C C 0.025382 0.036631 0.143399 0.222120 0.226315 -0.017115 0.237628 0.144960 -0.018770 0.037955 0.028180 0.240775 -0.476192 -0.449558 -0.091367 -0.027766 -0.235891 0.021332 -0.020091 -0.020052 -0.003191 -0.003074 -0.001611 0.00000 4.96108311e+00 -2.99745101e+00 7.13314328e-01 5.30704239e+02 -5.99793277e+01 4.26115126e+02 3.63561965e+01 -2.59203518e+01 2.11989746e+02 -8.3929 0.0005 0.0008 0.0010 6.3907 14.9249 21.1941 23.0672 25.8951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8245 19.0869 23.5381 53.2727 77.2433 91.4333 94.9371 124.7294 137.7615 155.9757 223.9334 237.6512 245.0304 256.1715 268.2810 284.5884 387.9059 415.4556 419.2558 428.6309 451.7431 485.8413 514.4781 519.8029 521.9990 551.2064 560.3034 561.7551 567.3304 620.4238 634.1543 647.9900 708.9148 736.5310 738.7492 745.3651 777.4107 787.7377 805.7077 820.3486 847.7161 857.2605 866.8132 878.5249 912.7997 925.9288 973.9155 974.8442 975.6998 993.2190 1002.1579 1009.3279 1009.5171 1014.6586 1053.5584 1053.9393 1078.6435 1107.6588 1110.6336 1126.2172 1169.2719 1180.8710 1190.1033 1209.0659 1238.4090 1240.1008 1241.0340 1256.3805 1293.1198 1319.3946 1349.4253 1361.9449 1367.2321 1381.9694 1452.1686 1453.9066 1463.4084 1482.7269 1491.8588 1532.3484 1540.3677 1557.9004 1617.5840 1623.3106 1640.2836 1649.8251 1655.0620 1671.0143 2161.0750 3186.0710 3191.1958 3202.2265 3202.2618 3206.6468 3208.7763 3210.9884 3213.0145 3215.5126 3217.5618 3223.9196 3234.0036 3239.2120 5.9395 6.8177 4.4953 5.8945 8.6405 6.7304 5.7370 7.8361 4.7437 7.1373 6.8829 3.6328 8.6033 5.2298 15.2335 5.4826 6.1349 2.9926 3.9336 7.1071 3.9216 6.7692 3.4281 4.6423 7.6290 3.5772 8.7550 3.0622 7.5305 3.8325 6.5877 8.1808 1.9277 6.4593 6.4178 3.4652 1.8064 1.1969 6.2969 1.3528 6.9179 1.2503 1.6577 6.4528 5.2804 1.4214 1.3805 1.3480 1.3983 1.3127 1.2568 1.3559 6.1712 1.3596 5.2434 2.2354 2.4887 1.6062 2.3181 2.0886 1.2362 1.2129 1.0903 1.1339 3.7624 2.9684 1.6397 1.8156 1.7967 3.4446 3.8773 1.6948 6.6342 2.2214 3.6658 1.9285 2.2832 2.2207 3.0801 2.1628 3.2632 4.2798 5.0244 6.3131 5.6303 5.4832 6.5704 6.5028 11.9980 1.0858 1.0881 1.0917 1.0878 1.0950 1.0898 1.0906 1.0922 1.0983 1.0969 1.0914 1.0973 1.0974 0.0007 0.0015 0.0015 0.0099 0.0304 0.0332 0.0305 0.0718 0.0530 0.1023 0.2034 0.1209 0.3043 0.2022 0.6460 0.2616 0.5439 0.3043 0.4074 0.7693 0.4715 0.9414 0.5346 0.7390 1.2248 0.6404 1.6194 0.5693 1.4281 0.8692 1.5609 2.0239 0.5708 2.0645 2.0636 1.1343 0.6432 0.4376 2.4084 0.5364 2.9290 0.5413 0.7339 2.9343 2.5922 0.7180 0.7715 0.7547 0.7843 0.7630 0.7437 0.8138 3.7055 0.8247 3.4291 1.4630 1.7060 1.1611 1.6847 1.5608 0.9958 0.9965 0.9098 0.9766 3.3998 2.6896 1.4879 1.6885 1.7701 3.5329 4.1598 1.8522 7.3067 2.4996 4.5546 2.4018 2.8808 2.8765 4.0390 2.9921 4.5618 6.1201 7.7458 9.8016 8.9252 8.7934 10.6040 10.6982 33.0140 6.4937 6.5288 6.5954 6.5725 6.6340 6.6114 6.6250 6.6429 6.6907 6.6904 6.6833 6.7620 6.7842 0.8121 1.9529 0.1269 9.9064 13.1828 0.6413 1.3716 0.0643 0.6216 2.6599 17.0328 6.7390 24.2341 1.7758 4.6203 12.5244 1.6837 0.0023 0.0379 9.4882 0.3096 1.2799 0.2574 2.7878 2.6568 6.2239 1.7735 0.0149 0.9170 0.0115 0.0222 15.6396 31.0846 14.7647 11.6691 63.6574 68.3286 12.8932 6.9597 0.0025 0.3166 0.0351 95.1925 12.3623 2.5619 7.2443 0.2310 0.0476 0.9244 0.0711 0.2312 1.7713 1.2214 0.7687 0.6884 11.4110 0.1015 13.9154 1.5086 22.7702 17.2419 3.7588 0.2504 4.9218 43.6392 1.8446 0.2114 6.9648 0.1011 0.0080 0.0893 0.1393 8.7567 5.1564 11.8311 8.2522 102.6202 2.9084 0.2693 74.6954 25.0793 114.5555 6.2106 39.3882 13.7795 78.2994 1.1855 17.7133 213.0814 8.7477 1.9011 18.5760 0.3438 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