Gaussian 16 GINC-EXP-1-20 TVU3 Template file ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymmdef2svp 318.19391919999987 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6272,1.0799,.5994;.2284,-.0788,.8071;.1994,1.4644,1.0115;-.381,2.0453,.2834;.0671,1.8232,2.0413;1.0503,.1671,-.492;1.6922,-.657,-.8321;.5264,.6639,-1.3187;1.5724,-.0996,1.5857;1.528,.1566,2.6524;2.2482,-.9404,1.3806;3.0299,2.2119,.4098;3.2207,2.3219,2.0128;2.0948,3.5295,.4357;4.0751,.9774,.3609;4.2965,3.1982,.2626;2.9423,2.1975,-1.204;-.916,-1.0317,.9697;-.5665,-2.0565,.7424;-1.2664,-1.0243,2.0198;-1.9456,-.6378,.0999;-3.0008,-1.5575,.0031;-3.3736,-1.8404,1.0056;-3.8186,-1.0265,-.5086;-2.6376,-2.8051,-.7782;-1.7441,-2.7274,-1.8526;-3.2032,-4.043,-.4606;-1.4221,-3.8574,-2.6004;-1.2866,-1.7664,-2.098;-2.9002,-5.1836,-1.2038;-3.8926,-4.1251,.3838;-2.0111,-5.0708,-2.2645;-.7234,-3.8085,-3.4373;-3.3366,-6.1544,-.9634;-1.7078,-6.1612,-2.9792; g16 Output=BCP_Min_Water.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymm d 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=1,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=5/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=1,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=5/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8282 1.5351 1.5352 1.5385 1.8125 1.557 1.5569 1.5534 1.498 1.0975 1.0985 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.612 1.6161 1.1064 1.1071 1.4042 1.4031 1.1063 1.1013 1.5162 1.3995 1.3975 1.3928 1.0923 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.4473 89.2426 126.2613 89.2325 125.9965 124.9913 87.8684 87.9133 127.0158 87.9117 126.4657 126.731 116.5055 116.4585 116.5761 116.684 112.6697 116.5183 116.4701 116.632 116.6127 112.6652 116.4513 116.4454 116.6728 116.6925 112.6401 91.7199 93.4235 91.5194 93.261 89.8224 90.3202 87.4921 87.5524 89.5387 87.5092 89.8902 87.5335 109.0029 109.8999 108.3262 107.5252 111.3605 110.7105 114.2186 111.0106 105.929 113.2523 107.1021 109.712 109.5859 120.186 120.9826 118.8198 120.9784 119.2626 119.7557 121.0218 119.8178 119.1603 118.7218 121.5605 119.7177 118.6675 121.5539 119.7759 121.7867 119.0852 119.1273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 7 11 13 1 1 7 11 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9582 179.212 184.9809 184.9429 180.9675 180.3609 179.0224 179.6573 179.709 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 -66.8802 156.2947 -156.1199 67.055 69.3282 -67.4969 -156.2295 66.9222 -66.9795 156.1721 67.3774 -69.471 -66.9164 156.3927 -156.3738 66.9353 68.5455 -68.1455 76.2797 -13.6452 166.6458 -103.3776 -162.5162 107.559 -72.1501 17.8265 -43.2879 -133.2128 47.0782 137.0548 67.5382 -155.261 155.5248 -67.2744 -68.2528 68.9481 155.3293 -67.4971 67.341 -155.4854 -68.483 68.6905 67.3973 -155.3172 155.339 -67.3755 -69.0291 68.2564 179.4969 -62.8982 58.1728 59.5434 177.1483 -61.7807 -60.1227 57.4822 178.5532 170.9724 51.1142 -68.4593 51.2409 167.1672 -72.6966 -33.5219 147.7332 -158.1661 23.089 84.5083 -94.2366 -178.5506 2.1193 0.2212 -179.1089 178.0754 -2.0687 -0.6863 179.1696 0.3096 -179.7384 179.6364 -0.4116 0.6041 179.9943 -179.2528 0.1374 -0.3973 179.9298 179.6498 -0.0231 -0.0533 179.6195 -179.4547 0.2181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 35 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00192 0.00246 0.00694 0.01358 0.01574 0.01693 0.01729 0.01847 0.01862 0.02049 0.02081 0.02145 0.02376 0.02599 0.02655 0.02693 0.02775 0.02799 0.03070 0.03253 0.03262 0.03276 0.03502 0.03561 0.04559 0.04598 0.04710 0.04835 0.04842 0.04895 0.05971 0.06449 0.07480 0.10257 0.10292 0.10329 0.10351 0.10793 0.10860 0.11497 0.11638 0.12264 0.13010 0.13318 0.13851 0.13955 0.14216 0.15301 0.15368 0.16875 0.16976 0.17291 0.17904 0.18863 0.19134 0.19501 0.19780 0.20110 0.20792 0.22644 0.23548 0.24061 0.24386 0.24550 0.25596 0.27807 0.29020 0.30594 0.31741 0.32089 0.32150 0.32198 0.32429 0.32703 0.33077 0.33265 0.33869 0.34772 0.34962 0.34997 0.35097 0.35182 0.35442 0.36267 0.36670 0.36803 0.36849 0.39136 0.40177 0.40453 0.40533 0.40735 0.43233 0.43783 0.46486 0.49568 0.49799 0.53711 1 2 0.00001262 0.00000000 0.00000000 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 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 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 3.45467 2.90083 2.90116 2.90735 3.42525 2.94232 2.94223 2.93542 2.83083 2.07390 2.07576 2.07587 2.07399 2.07486 2.07497 3.05783 3.05379 3.05821 3.04657 3.05415 2.09069 2.09203 2.65367 2.65156 2.09059 2.08110 2.86530 2.64465 2.64103 2.63208 2.06405 2.63547 2.06581 2.62666 2.06224 2.62432 2.06206 2.52962 1.56123 1.55763 2.20356 1.55746 2.19905 2.18150 1.53363 1.53440 2.21684 1.53438 2.20733 2.21173 2.03334 2.03263 2.03466 2.03648 1.96652 2.03367 2.03278 2.03555 2.03531 1.96641 2.03251 2.03239 2.03625 2.03658 1.96603 1.60090 1.63064 1.59747 1.62787 1.56770 1.57638 1.52691 1.52795 1.56273 1.52721 1.56886 1.52762 1.90244 1.91810 1.89068 1.87671 1.94360 1.93224 1.99344 1.93750 1.84889 1.97667 1.86926 1.91482 1.91255 2.09777 2.11140 2.07381 2.11148 2.08158 2.09007 2.11221 2.09123 2.07974 2.07205 2.12158 2.08955 2.07113 2.12146 2.09055 2.12562 2.07842 2.07913 3.13991 3.14078 3.12781 3.22877 3.22811 3.15845 3.14778 3.12457 3.13562 3.13650 -1.16726 2.72780 -2.72484 1.17022 1.21002 -1.17810 -2.72664 1.16800 -1.16889 2.72575 1.17612 -1.21243 -1.16775 2.72948 -2.72916 1.16808 1.19638 -1.18957 1.33070 -0.23880 2.90788 -1.80493 -2.83708 1.87661 -1.25990 0.31048 -0.75608 -2.32558 0.82110 2.39148 1.17866 -2.70985 2.71434 -1.17417 -1.19150 1.20318 2.71104 -1.17800 1.17533 -2.71371 -1.19513 1.19901 1.17632 -2.71084 2.71123 -1.17593 -1.20468 1.19134 3.13270 -1.09787 1.01520 1.03895 3.09157 -1.07855 -1.04960 1.00302 3.11609 2.98423 0.89233 -1.19465 0.89353 2.91685 -1.26959 -0.58304 2.58061 -2.75851 0.40513 1.47704 -1.64250 -3.11618 0.03715 0.00383 -3.12602 3.10788 -0.03625 -0.01196 3.12710 0.00543 -3.13695 3.13522 -0.00715 0.01054 3.14147 -3.12854 0.00239 -0.00694 3.14036 3.13542 -0.00047 -0.00093 3.13495 -3.13206 0.00383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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2.06581 2.62666 2.06224 2.62432 2.06206 2.52962 1.56123 1.55763 2.20356 1.55746 2.19905 2.18150 1.53363 1.53440 2.21684 1.53438 2.20733 2.21173 2.03334 2.03263 2.03466 2.03648 1.96652 2.03367 2.03278 2.03555 2.03531 1.96641 2.03251 2.03239 2.03625 2.03658 1.96603 1.60090 1.63064 1.59747 1.62787 1.56770 1.57638 1.52691 1.52795 1.56273 1.52721 1.56886 1.52762 1.90244 1.91810 1.89068 1.87671 1.94360 1.93224 1.99344 1.93750 1.84889 1.97667 1.86926 1.91482 1.91255 2.09777 2.11140 2.07381 2.11148 2.08159 2.09007 2.11221 2.09123 2.07974 2.07205 2.12158 2.08955 2.07113 2.12146 2.09055 2.12562 2.07842 2.07914 3.13991 3.14078 3.12781 3.22877 3.22811 3.15845 3.14778 3.12457 3.13562 3.13650 -1.16726 2.72780 -2.72484 1.17022 1.21002 -1.17810 -2.72664 1.16800 -1.16889 2.72575 1.17612 -1.21243 -1.16775 2.72948 -2.72916 1.16808 1.19639 -1.18957 1.33069 -0.23880 2.90788 -1.80493 -2.83709 1.87660 -1.25990 0.31048 -0.75609 -2.32558 0.82110 2.39148 1.17866 -2.70985 2.71434 -1.17417 -1.19150 1.20318 2.71104 -1.17800 1.17533 -2.71371 -1.19513 1.19901 1.17632 -2.71084 2.71123 -1.17593 -1.20468 1.19134 3.13270 -1.09787 1.01520 1.03895 3.09157 -1.07855 -1.04960 1.00302 3.11609 2.98423 0.89232 -1.19466 0.89353 2.91685 -1.26960 -0.58302 2.58063 -2.75850 0.40515 1.47706 -1.64248 -3.11618 0.03715 0.00383 -3.12602 3.10788 -0.03625 -0.01196 3.12710 0.00543 -3.13695 3.13522 -0.00715 0.01054 3.14147 -3.12854 0.00239 -0.00694 3.14036 3.13542 -0.00047 -0.00093 3.13495 -3.13206 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000057 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.088686e-12 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8281 1.5351 1.5352 1.5385 1.8126 1.557 1.557 1.5534 1.498 1.0975 1.0984 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.6122 1.6162 1.1063 1.1071 1.4043 1.4031 1.1063 1.1013 1.5163 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.452 89.2454 126.2549 89.2358 125.9961 124.9906 87.8705 87.9147 127.0153 87.9133 126.4706 126.7229 116.5015 116.4612 116.5772 116.6817 112.6731 116.5208 116.4696 116.6287 116.6144 112.6668 116.454 116.4472 116.6683 116.6876 112.6451 91.725 93.4287 91.5283 93.27 89.8225 90.3198 87.4854 87.5449 89.5379 87.5026 89.8888 87.5262 109.0016 109.899 108.328 107.5274 111.3601 110.7091 114.2157 111.0108 105.9336 113.2548 107.1008 109.7109 109.5808 120.1932 120.9745 118.8205 120.9786 119.266 119.7519 121.0208 119.8189 119.1601 118.72 121.5574 119.7226 118.6668 121.5508 119.7796 121.7891 119.0844 119.1257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 7 11 13 1 1 7 11 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9536 179.2104 184.9949 184.9569 180.966 180.3546 179.0248 179.6579 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 -66.8791 156.2916 -156.122 67.0488 69.3288 -67.5004 -156.225 66.9214 -66.9723 156.174 67.3865 -69.4671 -66.9073 156.3878 -156.3692 66.9258 68.5478 -68.1571 76.2433 -13.6821 166.6095 -103.4146 -162.553 107.5216 -72.1868 17.7891 -43.3204 -133.2459 47.0457 137.0217 67.532 -155.2628 155.5201 -67.2747 -68.2681 68.9371 155.331 -67.4946 67.3415 -155.4842 -68.4761 68.6982 67.3983 -155.3197 155.342 -67.376 -69.023 68.259 179.4907 -62.9032 58.1667 59.5275 177.1337 -61.7965 -60.1375 57.4687 178.5385 170.984 51.1265 -68.4486 51.1958 167.1233 -72.7423 -33.4057 147.8579 -158.0513 23.2124 84.6283 -94.1081 -178.544 2.1287 0.2194 -179.1079 178.0684 -2.0769 -0.685 179.1697 0.311 -179.7339 179.635 -0.4099 0.6038 179.9929 -179.2519 0.1372 -0.3977 179.9292 179.6463 -0.0268 -0.0535 179.6195 -179.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.19391919999987 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7.328625 5.799763 1.404260 2.080306 2.072919 0.000000 5.360036 3.641550 4.515526 4.463627 4.999302 4.431073 4.851441 4.373484 5.054061 5.519426 5.461681 7.123594 7.602237 7.213196 7.525393 8.714371 7.133534 2.357364 2.592626 2.712801 1.403147 0.000000 5.804980 4.014328 4.866928 4.957692 5.131281 5.083746 5.517127 5.185241 5.274878 5.542375 5.705110 7.601230 7.862367 7.685324 7.989929 9.207038 7.815579 2.587168 2.827265 2.476571 2.075049 1.106292 0.000000 5.943379 4.359892 4.965821 4.677882 5.451305 5.013871 5.533513 4.733092 5.857343 6.322492 6.354895 7.631421 8.192575 7.524497 8.191355 9.181935 7.523670 3.257428 3.633696 3.592353 2.007493 1.101271 1.775721 0.000000 5.931629 4.261924 5.429884 5.454179 6.057114 4.745772 4.834402 4.726613 5.535211 6.156239 5.658341 7.662283 8.270772 7.999942 7.790037 9.231352 7.506845 3.027743 2.676983 3.589538 2.438817 1.516253 2.157407 2.151986 0.000000 5.645085 4.239686 5.435598 5.403173 6.256412 4.246772 4.139338 4.115661 5.451638 6.269870 5.438754 7.231961 8.067286 7.688407 7.245278 8.722035 6.829051 3.394483 2.926959 4.256778 2.866540 2.528232 3.407276 3.001419 1.399490 0.000000 7.121906 5.395844 6.640196 6.752500 7.168269 5.986328 5.965625 6.067294 6.524657 7.052741 6.539488 8.874774 9.377280 9.286237 8.882424 10.451829 8.791359 4.044554 3.515899 4.362708 3.673576 2.536420 2.651731 3.078070 1.397574 2.407805 0.000000 6.626657 5.349064 6.632871 6.651215 7.485275 5.172510 4.803163 5.087217 6.372834 7.239367 6.150744 8.106779 9.001558 8.726149 7.898118 9.522999 7.593420 4.581021 3.892267 5.421948 4.234422 3.815882 4.569296 4.258974 2.430062 1.392835 2.790300 0.000000 4.883509 3.683477 4.722333 4.583662 5.642033 3.430250 3.419610 3.129397 4.949738 5.844697 5.025377 6.381819 7.341864 6.773277 6.504504 7.833933 5.863685 3.174316 2.942387 4.182578 2.556284 2.719947 3.740476 3.081531 2.155488 1.092249 3.396720 2.154738 0.000000 7.937662 6.317617 7.663578 7.799119 8.273614 6.690595 6.460922 6.779328 7.325795 7.939499 7.157519 9.617625 10.207532 10.177346 9.440167 11.146450 9.414976 5.090775 4.362628 5.511990 4.824896 3.822933 4.035297 4.312975 2.430462 2.791154 1.394631 2.427819 3.883370 0.000000 7.591837 5.792949 6.957250 7.101454 7.337139 6.606568 6.687586 6.736173 6.895799 7.273407 6.991910 9.387109 9.739858 9.719745 9.464418 10.988863 9.446976 4.334880 3.936063 4.383106 4.004807 2.744429 2.424504 3.223751 2.160481 3.401627 1.093178 3.883415 4.302835 2.150754 0.000000 7.699694 6.275574 7.637943 7.732547 8.390359 6.321515 5.938304 6.342322 7.238816 8.003228 6.965269 9.253285 10.017648 9.905745 8.975342 10.704158 8.860198 5.289937 4.497389 5.941167 5.024761 4.297111 4.794324 4.765114 2.781171 2.394285 2.394108 1.389966 3.386938 1.388729 3.383555 0.000000 6.760618 5.729165 6.959694 6.943912 7.895819 5.255362 4.748534 5.103472 6.651924 7.606891 6.345131 8.069898 9.101419 8.761855 7.769287 9.379590 7.381543 5.211782 4.534045 6.149793 4.904583 4.700062 5.534714 5.089881 3.426575 2.172989 3.881406 1.091291 2.506065 3.408569 4.974451 2.151056 0.000000 8.913808 7.265581 8.630117 8.805818 9.180907 7.710970 7.454102 7.845698 8.204135 8.753525 7.995539 10.604939 11.125398 11.192445 10.374277 12.136871 10.453441 5.988557 5.235007 6.287632 5.788367 4.709269 4.742440 5.169420 3.426420 3.882174 2.174463 3.409068 4.974378 1.091193 2.498380 2.150473 4.295723 0.000000 8.739773 7.422836 8.816388 8.930751 9.598150 7.338727 6.818152 7.371392 8.268730 9.062838 7.870892 10.201485 11.010036 10.956509 9.778119 11.584484 9.729355 6.522763 5.658470 7.182709 6.328419 5.635695 6.109292 6.076554 4.119786 3.614174 3.614808 2.352190 4.502028 2.351613 4.497754 1.338616 2.591265 2.591776 0.000000 0.7096205 0.1006855 0.0945118 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.23D-01 7.80D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.48D-02 2.86D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.67D-04 6.80D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.47D-05 9.90D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.04D-07 7.22D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.08D-09 4.93D-06. 102 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.39D-12 4.51D-07. 43 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 2.66D-14 2.01D-08. 1 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 2.83D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 758 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 159.441 7.645 187.300 -21.391 8.707 168.382 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 -0.000037935 -0.000023364 -0.000002312 0.000019398 0.000002171 0.000000969 -0.000002727 0.000015762 0.000017920 0.000002903 0.000004638 -0.000006839 -0.000003364 -0.000005271 -0.000000918 0.000015721 -0.000004257 -0.000017250 -0.000007198 -0.000000850 0.000002491 0.000000300 0.000002081 -0.000002568 0.000015842 -0.000001428 0.000014063 -0.000008384 -0.000002606 -0.000002297 -0.000008609 -0.000001791 -0.000004100 -0.000128167 -0.000109622 0.000022281 0.000029951 0.000023631 0.000014365 0.000012650 0.000043537 -0.000003202 0.000038685 0.000008425 -0.000004251 0.000030303 0.000025800 -0.000004588 0.000027601 0.000023151 -0.000027363 0.000023080 -0.000016746 0.000041164 0.000001156 0.000010178 0.000000517 0.000005099 -0.000000634 -0.000012477 -0.000009320 0.000022693 -0.000027610 -0.000021427 -0.000012011 0.000024090 0.000006318 0.000001165 -0.000013312 -0.000004229 -0.000005701 -0.000001445 0.000000682 0.000007050 -0.000005300 -0.000002653 0.000012598 0.000003212 -0.000015958 -0.000001043 0.000015886 0.000007568 -0.000012464 -0.000017800 0.000006793 -0.000005145 -0.000002800 0.000002135 -0.000014255 -0.000009229 0.000002349 -0.000001820 -0.000001412 -0.000011001 0.000050415 0.000033100 0.000004282 0.000006299 -0.000000352 -0.000003573 0.000000075 0.000006119 0.000011730 -0.000040658 -0.000028750 0.000128167 0.000023095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 3 -1574.74551217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT6990.100S 2026-02-27T19:30:34.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.258344 -0.317684 0.189201 0.187202 0.195132 1.475900 -0.331274 -0.333631 -0.331031 -0.312483 -0.333260 0.380779 -0.423094 0.394958 -0.163831 0.010441 0.004476 -0.047202 -0.050114 0.285579 -0.221721 -0.00000 -24.84758 -24.83077 -19.27149 -10.38886 -10.36602 -10.35415 -10.35267 -10.33964 -10.32407 -10.32227 -10.32209 -10.31585 -10.31422 -10.31364 -10.31297 -10.31288 -8.38510 -6.34131 -6.34131 -6.33549 -1.43495 -1.32880 -1.32868 -1.31823 -1.30207 -1.28202 -1.14570 -1.05605 -0.96686 -0.91276 -0.87512 -0.85480 -0.83214 -0.78740 -0.78634 -0.77036 -0.74688 -0.72154 -0.71955 -0.71951 -0.68894 -0.64784 -0.64384 -0.64147 -0.61683 -0.60594 -0.60377 -0.60197 -0.59400 -0.58112 -0.58000 -0.56934 -0.56722 -0.56144 -0.55664 -0.54377 -0.53649 -0.53381 -0.53356 -0.53078 -0.52501 -0.51909 -0.50889 -0.50788 -0.50420 -0.49607 -0.49282 -0.47097 -0.45630 -0.45245 -0.43890 -0.43658 -0.43459 -0.42513 -0.41659 -0.41428 -0.39682 -0.35538 -0.34704 -0.32424 0.03553 0.04561 0.05673 0.13585 0.14687 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3.13238 3.14377 3.14960 3.15492 3.16134 3.16199 3.19193 3.21638 3.22826 3.25953 3.26570 3.26684 3.27016 3.30497 3.30618 3.32498 3.38825 3.40495 3.44470 3.54081 3.59551 3.61316 3.63371 3.63746 3.65854 3.77286 3.86247 3.97863 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.258318 -0.317696 0.068181 0.060594 0.060470 0.063145 0.060598 0.063492 0.069778 0.062618 0.062785 1.475930 -0.331280 -0.333648 -0.331041 -0.312590 -0.333281 0.324415 0.030632 0.025769 -0.423112 0.303934 0.028910 0.062136 -0.163726 -0.025060 -0.032178 -0.093395 0.035401 -0.096740 0.036605 0.285583 0.046228 0.046659 -0.221796 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.258318 -0.317696 0.189245 0.187235 0.195180 1.475930 -0.331280 -0.333648 -0.331041 -0.312590 -0.333281 0.380815 -0.423112 0.394981 -0.163726 0.010341 0.004427 -0.047167 -0.050081 0.285583 -0.221796 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 159.498 7.688 187.277 -21.392 8.747 168.360 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3837 -2.9120 2.2498 5.7235 -134.8746 -141.8760 -125.4120 -7.8139 -6.4644 -9.9909 -0.8204 -7.8218 8.6421 -7.8139 -6.4644 -9.9909 -173.9789 271.6160 80.9550 -70.5624 14.8195 33.9829 -20.9454 99.3101 77.1687 20.3492 -4787.0856 -6841.8040 -1447.0344 -2165.8791 -639.5504 -2154.3991 -1388.9722 -609.5053 -1075.1039 -1816.9327 -1067.8801 -1482.2909 -419.3611 -320.8948 -791.7414 0 -1574.7455122 7.286E-9 1.905E-7 -0.6099188,-5.8153075,6.4252263,-5.8094544,-4.8061601,-7.4279838 C01 [X(C13H14F6O1S1)] -1.7246941 -1.1456555 0.8851518 0.|0.|0.|0.|0.|0. -0.000000100 0.000000128 0.000000094 -0.000000053 -0.000000012 0.000000059 -0.000000159 -0.000000095 0.000000259 -0.000000201 -0.000000046 0.000000311 -0.000000064 -0.000000192 0.000000262 -0.000000173 0.000000094 -0.000000010 -0.000000048 0.000000193 -0.000000100 -0.000000218 0.000000205 0.000000093 0.000000022 -0.000000101 -0.000000008 0.000000097 -0.000000131 0.000000019 0.000000112 0.000000015 -0.000000167 -0.000000117 0.000000330 0.000000231 -0.000000136 0.000000037 0.000000105 -0.000000324 0.000000110 0.000000291 -0.000000142 0.000000245 -0.000000078 -0.000000271 0.000000309 0.000000102 -0.000000339 0.000000321 0.000000066 0.000000241 -0.000000180 0.000000143 0.000000118 -0.000000082 -0.000000096 0.000000131 -0.000000281 0.000000035 -0.000000039 -0.000000094 0.000000120 -0.000000080 -0.000000374 0.000000084 0.000000162 -0.000000329 0.000000094 0.000000010 -0.000000246 0.000000244 0.000000252 0.000000110 -0.000000167 -0.000000071 0.000000174 0.000000079 0.000000182 -0.000000311 -0.000000165 0.000000029 0.000000006 -0.000000195 -0.000000069 0.000000090 0.000000007 0.000000141 -0.000000050 -0.000000152 0.000000235 -0.000000336 -0.000000072 0.000000313 0.000000190 -0.000000463 0.000000023 0.000000298 -0.000000260 0.000000315 -0.000000159 -0.000000334 0.000000220 0.000000165 -0.000000431 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6273,1.0801,.5992;.2288,-.0788,.8072;.1994,1.4645,1.0113;-.3809,2.0452,.2829;.0669,1.8235,2.0409;1.0508,.1671,-.4921;1.6928,-.657,-.8318;.5268,.6635,-1.3188;1.5727,-.0991,1.5858;1.5281,.1573,2.6525;2.2487,-.9398,1.381;3.0298,2.2126,.4095;3.2198,2.3237,2.0126;2.0942,3.53,.4341;4.0756,.9785,.362;4.2962,3.1993,.2623;2.9431,2.1971,-1.2043;-.9153,-1.0319,.97;-.5656,-2.0567,.7428;-1.2655,-1.0244,2.0202;-1.9452,-.6383,.1003;-3.0003,-1.5583,.0041;-3.3723,-1.8415,1.0068;-3.8187,-1.0274,-.5068;-2.6375,-2.8057,-.7779;-1.7431,-2.728,-1.8514;-3.2047,-4.0432,-.4616;-1.4215,-3.8579,-2.5998;-1.2843,-1.7674,-2.0958;-2.9022,-5.1835,-1.2054;-3.8948,-4.1252,.3822;-2.0121,-5.0709,-2.2653;-.7221,-3.809,-3.436;-3.3399,-6.154,-.966;-1.7093,-6.1611,-2.9806; Gaussian 16 GINC-EXP-1-20 TVU3 Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6273,1.0801,.5992;.2288,-.0788,.8072;.1994,1.4645,1.0113;-.3809,2.0452,.2829;.0669,1.8235,2.0409;1.0508,.1671,-.4921;1.6928,-.657,-.8318;.5268,.6635,-1.3188;1.5727,-.0991,1.5858;1.5281,.1573,2.6525;2.2487,-.9398,1.381;3.0298,2.2126,.4095;3.2198,2.3237,2.0126;2.0942,3.53,.4341;4.0756,.9785,.362;4.2962,3.1993,.2623;2.9431,2.1971,-1.2043;-.9153,-1.0319,.97;-.5656,-2.0567,.7428;-1.2655,-1.0244,2.0202;-1.9452,-.6383,.1003;-3.0003,-1.5583,.0041;-3.3723,-1.8415,1.0068;-3.8187,-1.0274,-.5068;-2.6375,-2.8057,-.7779;-1.7431,-2.728,-1.8514;-3.2047,-4.0432,-.4616;-1.4215,-3.8579,-2.5998;-1.2843,-1.7674,-2.0958;-2.9022,-5.1835,-1.2054;-3.8948,-4.1252,.3822;-2.0121,-5.0709,-2.2653;-.7221,-3.809,-3.436;-3.3399,-6.154,-.966;-1.7093,-6.1611,-2.9806; Template file Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8281 1.5351 1.5352 1.5385 1.8126 1.557 1.557 1.5534 1.498 1.0975 1.0984 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.6122 1.6162 1.1063 1.1071 1.4043 1.4031 1.1063 1.1013 1.5163 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.452 89.2454 126.2549 89.2358 125.9961 124.9906 87.8705 87.9147 127.0153 87.9133 126.4706 126.7229 116.5015 116.4612 116.5772 116.6817 112.6731 116.5208 116.4696 116.6287 116.6144 112.6668 116.454 116.4472 116.6683 116.6876 112.6451 91.725 93.4287 91.5283 93.27 89.8225 90.3198 87.4854 87.5449 89.5379 87.5026 89.8888 87.5262 109.0016 109.899 108.328 107.5274 111.3601 110.7091 114.2157 111.0108 105.9336 113.2548 107.1008 109.7109 109.5808 120.1932 120.9745 118.8205 120.9786 119.266 119.7519 121.0208 119.8189 119.1601 118.72 121.5574 119.7226 118.6668 121.5508 119.7796 121.7891 119.0844 119.1257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 13 14 2 1 1 13 14 1 2 12 12 12 1 2 12 12 12 12 18 16 17 15 12 18 16 17 15 7 11 13 1 1 7 11 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9536 179.2104 184.9949 184.9569 180.966 180.3546 179.0248 179.6579 179.7084 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 -66.8791 156.2916 -156.122 67.0488 69.3288 -67.5004 -156.225 66.9214 -66.9723 156.174 67.3865 -69.4671 -66.9073 156.3878 -156.3692 66.9258 68.5478 -68.1571 76.2433 -13.6821 166.6095 -103.4146 -162.553 107.5216 -72.1868 17.7891 -43.3204 -133.2459 47.0457 137.0217 67.532 -155.2628 155.5201 -67.2747 -68.2681 68.9371 155.331 -67.4946 67.3415 -155.4842 -68.4761 68.6982 67.3983 -155.3197 155.342 -67.376 -69.023 68.259 179.4907 -62.9032 58.1667 59.5275 177.1337 -61.7965 -60.1375 57.4687 178.5385 170.984 51.1265 -68.4486 51.1958 167.1233 -72.7423 -33.4057 147.8579 -158.0513 23.2124 84.6283 -94.1081 -178.544 2.1287 0.2194 -179.1079 178.0684 -2.0769 -0.685 179.1697 0.311 -179.7339 179.635 -0.4099 0.6038 179.9929 -179.2519 0.1372 -0.3977 179.9292 179.6463 -0.0268 -0.0535 179.6195 -179.4537 0.2193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00124 0.00251 0.00474 0.01344 0.01639 0.01667 0.01741 0.01849 0.01864 0.02057 0.02097 0.02137 0.02366 0.02607 0.02660 0.02727 0.02752 0.02794 0.03047 0.03252 0.03263 0.03276 0.03499 0.03560 0.04566 0.04599 0.04710 0.04838 0.04842 0.04891 0.05977 0.06304 0.07411 0.10262 0.10291 0.10323 0.10426 0.10795 0.10879 0.11602 0.11661 0.12325 0.12966 0.13607 0.13938 0.13972 0.14306 0.15346 0.15450 0.16958 0.17068 0.17610 0.17891 0.18892 0.19163 0.19506 0.19823 0.20153 0.22215 0.22481 0.23581 0.24133 0.24391 0.24578 0.25525 0.27804 0.29003 0.30645 0.31789 0.32004 0.32125 0.32184 0.32354 0.32666 0.32910 0.33129 0.33960 0.34771 0.34963 0.34989 0.35093 0.35179 0.35392 0.36247 0.36705 0.36804 0.36849 0.39176 0.40188 0.40412 0.40558 0.40734 0.43174 0.44212 0.46502 0.49588 0.49789 0.53689 Angle between quadratic step and forces= 82.19 degrees. 1 2 0.00006192 0.00000000 0.00000000 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 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 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 3.45467 2.90083 2.90116 2.90735 3.42525 2.94232 2.94223 2.93542 2.83083 2.07390 2.07576 2.07587 2.07399 2.07486 2.07497 3.05783 3.05379 3.05821 3.04657 3.05415 2.09069 2.09203 2.65367 2.65156 2.09059 2.08110 2.86530 2.64465 2.64103 2.63208 2.06405 2.63547 2.06581 2.62666 2.06224 2.62432 2.06206 2.52962 1.56123 1.55763 2.20356 1.55746 2.19905 2.18150 1.53363 1.53440 2.21684 1.53438 2.20733 2.21173 2.03334 2.03263 2.03466 2.03648 1.96652 2.03367 2.03278 2.03555 2.03531 1.96641 2.03251 2.03239 2.03625 2.03658 1.96603 1.60090 1.63064 1.59747 1.62787 1.56770 1.57638 1.52691 1.52795 1.56273 1.52721 1.56886 1.52762 1.90244 1.91810 1.89068 1.87671 1.94360 1.93224 1.99344 1.93750 1.84889 1.97667 1.86926 1.91482 1.91255 2.09777 2.11140 2.07381 2.11148 2.08158 2.09007 2.11221 2.09123 2.07974 2.07205 2.12158 2.08955 2.07113 2.12146 2.09055 2.12562 2.07842 2.07913 3.13991 3.14078 3.12781 3.22877 3.22811 3.15845 3.14778 3.12457 3.13562 3.13650 -1.16726 2.72780 -2.72484 1.17022 1.21002 -1.17810 -2.72664 1.16800 -1.16889 2.72575 1.17612 -1.21243 -1.16775 2.72948 -2.72916 1.16808 1.19638 -1.18957 1.33070 -0.23880 2.90788 -1.80493 -2.83708 1.87661 -1.25990 0.31048 -0.75608 -2.32558 0.82110 2.39148 1.17866 -2.70985 2.71434 -1.17417 -1.19150 1.20318 2.71104 -1.17800 1.17533 -2.71371 -1.19513 1.19901 1.17632 -2.71084 2.71123 -1.17593 -1.20468 1.19134 3.13270 -1.09787 1.01520 1.03895 3.09157 -1.07855 -1.04960 1.00302 3.11609 2.98423 0.89233 -1.19465 0.89353 2.91685 -1.26959 -0.58304 2.58061 -2.75851 0.40513 1.47704 -1.64250 -3.11618 0.03715 0.00383 -3.12602 3.10788 -0.03625 -0.01196 3.12710 0.00543 -3.13695 3.13522 -0.00715 0.01054 3.14147 -3.12854 0.00239 -0.00694 3.14036 3.13542 -0.00047 -0.00093 3.13495 -3.13206 0.00383 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00016 -0.00016 -0.00016 -0.00016 -0.00015 -0.00016 -0.00015 -0.00016 -0.00014 -0.00014 -0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.45467 2.90084 2.90116 2.90735 3.42525 2.94232 2.94223 2.93542 2.83083 2.07390 2.07576 2.07587 2.07399 2.07486 2.07497 3.05783 3.05380 3.05821 3.04657 3.05415 2.09069 2.09203 2.65367 2.65156 2.09059 2.08110 2.86530 2.64465 2.64103 2.63208 2.06405 2.63547 2.06581 2.62666 2.06224 2.62432 2.06206 2.52962 1.56123 1.55763 2.20356 1.55746 2.19906 2.18150 1.53363 1.53440 2.21684 1.53438 2.20733 2.21173 2.03333 2.03263 2.03466 2.03648 1.96652 2.03367 2.03278 2.03555 2.03531 1.96641 2.03251 2.03239 2.03625 2.03658 1.96603 1.60089 1.63063 1.59748 1.62788 1.56770 1.57638 1.52691 1.52795 1.56273 1.52721 1.56885 1.52762 1.90244 1.91810 1.89068 1.87671 1.94360 1.93224 1.99344 1.93750 1.84889 1.97667 1.86926 1.91482 1.91255 2.09777 2.11140 2.07381 2.11148 2.08158 2.09007 2.11221 2.09123 2.07974 2.07205 2.12158 2.08955 2.07113 2.12146 2.09055 2.12562 2.07842 2.07913 3.13993 3.14078 3.12780 3.22877 3.22811 3.15845 3.14778 3.12458 3.13562 3.13650 -1.16726 2.72780 -2.72484 1.17022 1.21002 -1.17810 -2.72664 1.16800 -1.16889 2.72575 1.17612 -1.21242 -1.16775 2.72948 -2.72916 1.16808 1.19637 -1.18958 1.33054 -0.23896 2.90773 -1.80508 -2.83724 1.87645 -1.26005 0.31032 -0.75623 -2.32572 0.82096 2.39133 1.17866 -2.70985 2.71434 -1.17417 -1.19150 1.20318 2.71104 -1.17800 1.17533 -2.71371 -1.19513 1.19901 1.17632 -2.71084 2.71123 -1.17593 -1.20468 1.19134 3.13272 -1.09785 1.01522 1.03897 3.09158 -1.07854 -1.04958 1.00303 3.11610 2.98425 0.89235 -1.19463 0.89354 2.91686 -1.26959 -0.58303 2.58062 -2.75851 0.40514 1.47705 -1.64248 -3.11618 0.03715 0.00383 -3.12602 3.10788 -0.03625 -0.01196 3.12710 0.00543 -3.13695 3.13522 -0.00715 0.01054 3.14147 -3.12854 0.00239 -0.00694 3.14036 3.13542 -0.00047 -0.00093 3.13495 -3.13206 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000392 0.000062 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.407833e-11 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 1 2 2 2 2 3 3 6 6 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 12 3 6 9 18 4 5 7 8 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.8281 1.5351 1.5352 1.5385 1.8126 1.557 1.557 1.5534 1.498 1.0975 1.0984 1.0985 1.0975 1.098 1.098 1.6181 1.616 1.6183 1.6122 1.6162 1.1063 1.1071 1.4043 1.4031 1.1063 1.1013 1.5163 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 9 3 3 3 6 6 9 1 1 2 2 4 1 1 2 2 7 1 1 2 2 10 1 1 1 1 13 13 13 14 14 15 15 16 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 6 9 12 9 12 12 6 9 18 9 18 18 4 5 4 5 5 7 8 7 8 8 10 11 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 89.452 89.2454 126.2549 89.2358 125.9961 124.9906 87.8705 87.9147 127.0153 87.9133 126.4706 126.7229 116.5015 116.4612 116.5772 116.6817 112.6731 116.5208 116.4696 116.6287 116.6144 112.6668 116.454 116.4472 116.6683 116.6876 112.6451 91.725 93.4287 91.5283 93.27 89.8225 90.3198 87.4854 87.5449 89.5379 87.5026 89.8888 87.5262 109.0016 109.899 108.328 107.5274 111.3601 110.7091 114.2157 111.0108 105.9336 113.2548 107.1008 109.7109 109.5808 120.1932 120.9745 118.8205 120.9786 119.266 119.7519 121.0208 119.8189 119.1601 118.72 121.5574 119.7226 118.6668 121.5508 119.7796 121.7891 119.0844 119.1257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 13 14 2 1 1 13 1 2 12 12 12 1 2 12 12 12 18 16 17 15 12 18 16 17 7 11 13 1 1 7 11 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9536 179.2104 184.9949 184.9569 180.966 180.3546 179.0248 179.6579 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 6 6 9 9 12 12 3 3 9 9 12 12 3 3 6 6 12 12 3 3 3 3 6 6 6 6 9 9 9 9 6 6 9 9 18 18 3 3 9 9 18 18 3 3 6 6 18 18 3 3 3 6 6 6 9 9 9 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 -66.8791 156.2916 -156.122 67.0488 69.3288 -67.5004 -156.225 66.9214 -66.9723 156.174 67.3865 -69.4671 -66.9073 156.3878 -156.3692 66.9258 68.5478 -68.1571 76.2433 -13.6821 166.6095 -103.4146 -162.553 107.5216 -72.1868 17.7891 -43.3204 -133.2459 47.0457 137.0217 67.532 -155.2628 155.5201 -67.2747 -68.2681 68.9371 155.331 -67.4946 67.3415 -155.4842 -68.4761 68.6982 67.3983 -155.3197 155.342 -67.376 -69.023 68.259 179.4907 -62.9032 58.1667 59.5275 177.1337 -61.7965 -60.1375 57.4687 178.5385 170.984 51.1265 -68.4486 51.1958 167.1233 -72.7423 -33.4057 147.8579 -158.0513 23.2124 84.6283 -94.1081 -178.544 2.1287 0.2194 -179.1079 178.0684 -2.0769 -0.685 179.1697 0.311 -179.7339 179.635 -0.4099 0.6038 179.9929 -179.2519 0.1372 -0.3977 179.9292 179.6463 -0.0268 -0.0535 179.6195 -179.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.828132 0.000000 1.535056 1.557009 0.000000 2.250395 2.271057 1.097459 0.000000 2.250704 2.273062 1.098445 1.827668 0.000000 1.535228 1.556959 2.160611 2.485486 3.182385 0.000000 2.251603 2.272441 3.182461 3.583950 4.129004 1.098504 0.000000 2.250215 2.271487 2.485583 2.301854 3.583972 1.097508 1.827692 0.000000 1.538503 1.553355 2.158977 3.179996 2.484111 2.158913 2.484068 3.180019 0.000000 2.253342 2.269231 2.483621 3.581060 2.299023 3.180622 3.581980 4.126807 1.097966 0.000000 2.253309 2.269504 3.180746 4.126829 3.582072 2.483614 2.298971 3.581095 1.098025 1.827444 0.000000 1.812564 3.640586 2.988758 3.417149 3.404585 2.985509 3.400390 3.413414 2.974999 3.392678 3.389883 0.000000 2.465831 4.021356 3.296035 4.004348 3.192434 3.953373 4.393972 4.594217 2.960613 2.822205 3.463055 1.618135 0.000000 2.499438 4.079494 2.861762 2.890336 3.099026 3.640867 4.392562 3.707604 3.843037 4.076423 4.571606 1.615998 2.283332 0.000000 2.461881 4.014214 3.960144 4.583089 4.427425 3.246109 3.126893 3.939290 2.987203 3.522838 2.838262 1.618334 2.294907 3.231296 0.000000 3.424537 5.252270 4.511534 4.817443 4.789844 4.505132 4.779723 4.810235 4.477554 4.756996 4.751412 1.612177 2.233510 2.233241 2.233999 0.000000 2.496326 4.073452 3.601814 3.644691 4.352356 2.865167 3.138140 2.864148 3.864629 4.586721 4.123841 1.616187 3.231235 2.276265 2.284932 2.232990 0.000000 3.326129 1.498010 2.734351 3.197867 3.203908 2.727800 3.192110 3.192681 2.727584 3.196175 3.191904 5.138554 5.426490 5.491444 5.414857 6.750113 5.481034 0.000000 3.829979 2.132430 3.613323 4.131662 4.140132 3.013716 3.088496 3.583706 3.019122 3.596150 3.094312 5.591423 5.927019 6.195222 5.558565 7.175856 5.847782 1.106345 0.000000 3.849187 2.144411 3.059179 3.636329 3.144213 3.618864 4.125594 4.148563 3.016653 3.098465 3.572833 5.614392 5.597123 5.877572 5.940391 7.201511 6.203827 1.107053 1.785296 0.000000 3.995584 2.353499 3.138661 3.111523 3.724939 3.158415 3.755590 3.133660 3.856588 4.383022 4.395402 5.742270 6.253644 5.814091 6.239597 7.328625 5.799763 1.404260 2.080306 2.072919 0.000000 5.360036 3.641550 4.515526 4.463627 4.999302 4.431073 4.851441 4.373484 5.054061 5.519426 5.461681 7.123594 7.602237 7.213196 7.525393 8.714371 7.133534 2.357364 2.592626 2.712801 1.403147 0.000000 5.804980 4.014328 4.866928 4.957692 5.131281 5.083746 5.517127 5.185241 5.274878 5.542375 5.705110 7.601230 7.862367 7.685324 7.989929 9.207038 7.815579 2.587168 2.827265 2.476571 2.075049 1.106292 0.000000 5.943379 4.359892 4.965821 4.677882 5.451305 5.013871 5.533513 4.733092 5.857343 6.322492 6.354895 7.631421 8.192575 7.524497 8.191355 9.181935 7.523670 3.257428 3.633696 3.592353 2.007493 1.101271 1.775721 0.000000 5.931629 4.261924 5.429884 5.454179 6.057114 4.745772 4.834402 4.726613 5.535211 6.156239 5.658341 7.662283 8.270772 7.999942 7.790037 9.231352 7.506845 3.027743 2.676983 3.589538 2.438817 1.516253 2.157407 2.151986 0.000000 5.645085 4.239686 5.435598 5.403173 6.256412 4.246772 4.139338 4.115661 5.451638 6.269870 5.438754 7.231961 8.067286 7.688407 7.245278 8.722035 6.829051 3.394483 2.926959 4.256778 2.866540 2.528232 3.407276 3.001419 1.399490 0.000000 7.121906 5.395844 6.640196 6.752500 7.168269 5.986328 5.965625 6.067294 6.524657 7.052741 6.539488 8.874774 9.377280 9.286237 8.882424 10.451829 8.791359 4.044554 3.515899 4.362708 3.673576 2.536420 2.651731 3.078070 1.397574 2.407805 0.000000 6.626657 5.349064 6.632871 6.651215 7.485275 5.172510 4.803163 5.087217 6.372834 7.239367 6.150744 8.106779 9.001558 8.726149 7.898118 9.522999 7.593420 4.581021 3.892267 5.421948 4.234422 3.815882 4.569296 4.258974 2.430062 1.392835 2.790300 0.000000 4.883509 3.683477 4.722333 4.583662 5.642033 3.430250 3.419610 3.129397 4.949738 5.844697 5.025377 6.381819 7.341864 6.773277 6.504504 7.833933 5.863685 3.174316 2.942387 4.182578 2.556284 2.719947 3.740476 3.081531 2.155488 1.092249 3.396720 2.154738 0.000000 7.937662 6.317617 7.663578 7.799119 8.273614 6.690595 6.460922 6.779328 7.325795 7.939499 7.157519 9.617625 10.207532 10.177346 9.440167 11.146450 9.414976 5.090775 4.362628 5.511990 4.824896 3.822933 4.035297 4.312975 2.430462 2.791154 1.394631 2.427819 3.883370 0.000000 7.591837 5.792949 6.957250 7.101454 7.337139 6.606568 6.687586 6.736173 6.895799 7.273407 6.991910 9.387109 9.739858 9.719745 9.464418 10.988863 9.446976 4.334880 3.936063 4.383106 4.004807 2.744429 2.424504 3.223751 2.160481 3.401627 1.093178 3.883415 4.302835 2.150754 0.000000 7.699694 6.275574 7.637943 7.732547 8.390359 6.321515 5.938304 6.342322 7.238816 8.003228 6.965269 9.253285 10.017648 9.905745 8.975342 10.704158 8.860198 5.289937 4.497389 5.941167 5.024761 4.297111 4.794324 4.765114 2.781171 2.394285 2.394108 1.389966 3.386938 1.388729 3.383555 0.000000 6.760618 5.729165 6.959694 6.943912 7.895819 5.255362 4.748534 5.103472 6.651924 7.606891 6.345131 8.069898 9.101419 8.761855 7.769287 9.379590 7.381543 5.211782 4.534045 6.149793 4.904583 4.700062 5.534714 5.089881 3.426575 2.172989 3.881406 1.091291 2.506065 3.408569 4.974451 2.151056 0.000000 8.913808 7.265581 8.630117 8.805818 9.180907 7.710970 7.454102 7.845698 8.204135 8.753525 7.995539 10.604939 11.125398 11.192445 10.374277 12.136871 10.453441 5.988557 5.235007 6.287632 5.788367 4.709269 4.742440 5.169420 3.426420 3.882174 2.174463 3.409068 4.974378 1.091193 2.498380 2.150473 4.295723 0.000000 8.739773 7.422836 8.816388 8.930751 9.598150 7.338727 6.818152 7.371392 8.268730 9.062838 7.870892 10.201485 11.010036 10.956509 9.778119 11.584484 9.729355 6.522763 5.658470 7.182709 6.328419 5.635695 6.109292 6.076554 4.119786 3.614174 3.614808 2.352190 4.502028 2.351613 4.497754 1.338616 2.591265 2.591776 0.000000 0.7096205 0.1006855 0.0945118 1 -1574.74551217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 7.46D+01 3.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 6.81D+00 2.55D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D-01 6.05D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.76D-03 6.49D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.35D-05 5.58D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.45D-07 4.37D-05. 103 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.76D-10 4.64D-06. 35 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 3.64D-12 2.18D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.55D-14 1.27D-08. 1 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 7.54D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 772 with 108 vectors. Isotropic polarizability for W= 0.000000 196.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5862S 2026-02-27T19:36:44.000 -24.84758 -24.83077 -19.27149 -10.38886 -10.36602 -10.35415 -10.35267 -10.33964 -10.32407 -10.32227 -10.32209 -10.31585 -10.31422 -10.31364 -10.31297 -10.31288 -8.38510 -6.34131 -6.34131 -6.33549 -1.43495 -1.32880 -1.32868 -1.31823 -1.30207 -1.28202 -1.14570 -1.05605 -0.96686 -0.91276 -0.87512 -0.85480 -0.83214 -0.78740 -0.78634 -0.77036 -0.74688 -0.72154 -0.71955 -0.71951 -0.68894 -0.64784 -0.64384 -0.64147 -0.61683 -0.60594 -0.60377 -0.60197 -0.59400 -0.58112 -0.58000 -0.56934 -0.56722 -0.56144 -0.55664 -0.54377 -0.53649 -0.53381 -0.53356 -0.53078 -0.52501 -0.51909 -0.50889 -0.50788 -0.50420 -0.49607 -0.49282 -0.47097 -0.45630 -0.45245 -0.43890 -0.43658 -0.43459 -0.42513 -0.41659 -0.41428 -0.39682 -0.35538 -0.34704 -0.32424 0.03553 0.04561 0.05673 0.13585 0.14687 0.14936 0.15460 0.15894 0.17761 0.17984 0.18724 0.19166 0.19956 0.20060 0.20632 0.21202 0.21800 0.22594 0.22834 0.23358 0.23648 0.24266 0.24322 0.25620 0.26695 0.28336 0.29313 0.30144 0.31062 0.31356 0.33143 0.35334 0.37683 0.38607 0.39189 0.41823 0.43281 0.47986 0.48438 0.49577 0.50586 0.50841 0.50952 0.51335 0.51980 0.53258 0.54343 0.54906 0.55251 0.55899 0.57901 0.58383 0.60139 0.60512 0.61411 0.62381 0.63992 0.64217 0.64606 0.65968 0.66760 0.67932 0.68437 0.69108 0.69521 0.69888 0.70010 0.71169 0.71662 0.72402 0.73024 0.73107 0.74069 0.74568 0.75265 0.76519 0.76782 0.77178 0.77735 0.78047 0.78632 0.79041 0.79238 0.80231 0.81043 0.81374 0.83115 0.84317 0.84663 0.85555 0.87330 0.88848 0.90516 0.91094 0.92807 0.95613 0.95992 0.97614 0.99426 1.01174 1.02091 1.04769 1.06375 1.07469 1.14187 1.14450 1.15124 1.16220 1.16318 1.19644 1.21367 1.22029 1.22958 1.23196 1.24446 1.24813 1.25200 1.26889 1.27837 1.29173 1.30975 1.31475 1.31723 1.32953 1.33690 1.34866 1.35897 1.37739 1.38208 1.38730 1.39412 1.42445 1.49115 1.50202 1.51394 1.53524 1.54239 1.55580 1.56633 1.57169 1.58347 1.59038 1.59606 1.59808 1.60044 1.60752 1.62491 1.63097 1.66927 1.67866 1.68400 1.71918 1.72559 1.72855 1.74361 1.75103 1.76382 1.77005 1.78624 1.79833 1.80029 1.80599 1.81495 1.82251 1.82494 1.83115 1.85407 1.86716 1.87966 1.90601 1.91304 1.92280 1.94223 1.94619 1.95333 1.97309 1.98034 1.99042 1.99767 1.99928 2.01943 2.02427 2.03902 2.05171 2.05678 2.07656 2.08986 2.10715 2.11286 2.12233 2.12819 2.13527 2.14435 2.16625 2.18922 2.19800 2.20760 2.22221 2.25069 2.26771 2.26932 2.29995 2.33635 2.34250 2.35019 2.37324 2.37479 2.38336 2.39901 2.41387 2.42018 2.42571 2.43458 2.43917 2.45719 2.49951 2.51164 2.55106 2.55907 2.56676 2.61062 2.66539 2.68582 2.68715 2.70438 2.71042 2.72031 2.75558 2.78588 2.82105 2.83372 2.86181 2.87829 2.91823 2.92480 2.94140 2.95325 2.95510 2.96057 2.97892 3.00019 3.02899 3.04306 3.06001 3.06372 3.08479 3.08555 3.09365 3.10356 3.11142 3.11306 3.11629 3.12301 3.12383 3.12842 3.13238 3.14377 3.14960 3.15492 3.16134 3.16199 3.19193 3.21638 3.22826 3.25953 3.26570 3.26684 3.27016 3.30497 3.30618 3.32498 3.38825 3.40495 3.44470 3.54081 3.59551 3.61316 3.63371 3.63746 3.65854 3.77286 3.86247 3.97863 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.258317 -0.317696 0.068181 0.060594 0.060470 0.063146 0.060598 0.063492 0.069778 0.062617 0.062784 1.475930 -0.331280 -0.333649 -0.331041 -0.312590 -0.333280 0.324414 0.030632 0.025769 -0.423110 0.303934 0.028910 0.062136 -0.163727 -0.025060 -0.032178 -0.093395 0.035401 -0.096740 0.036605 0.285583 0.046228 0.046659 -0.221796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.258317 -0.317696 0.189245 0.187235 0.195180 1.475930 -0.331280 -0.333649 -0.331041 -0.312590 -0.333280 0.380815 -0.423110 0.394980 -0.163727 0.010341 0.004427 -0.047167 -0.050081 0.285583 -0.221796 0.00000 185.131 18.993 216.788 -25.121 14.365 188.114 159.498 7.688 187.277 -21.392 8.747 168.360 -2.4379 0.0015 0.0018 0.0021 3.8904 6.1570 8.6636 13.5731 25.0621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0223 13.2588 24.8366 39.5277 64.9166 76.3568 128.8205 154.7234 169.1879 222.7708 249.1113 266.5362 299.4584 334.3103 337.2211 344.5691 361.9024 385.5878 420.6294 432.8363 435.5091 436.6665 457.5070 459.9230 517.9058 547.7747 549.9300 565.9647 571.3954 585.1109 603.7914 621.1182 648.7495 660.5751 720.4302 735.2229 775.8045 811.8829 831.8194 850.2955 857.0689 861.1008 873.2178 893.6062 894.1538 932.8895 965.3434 973.9572 989.6194 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