Gaussian 16 GINC-EXP-2-26 YUMCAO Title Card Required ES64L-G16RevC.01 1-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 36 36 174 (6D, 7F) 6-31G(d) 60 60 C1[X(C10H12)] C1[X(C10H12)] RB3LYP 6-31G(d) FOpt #opt=gdiis freq b3lyp/6-31g(d) em=gd3bj 120.107 0 1 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:-1.7978,-1.3946,1.4315;-1.8415,-.8088,.5055;-1.2788,.625,.6572;-1.189,1.0328,-.8034;-.895,-.0644,-1.514;-.7756,-1.2252,-.537;-2.8586,-.827,.104;.1825,.2793,1.1413;-1.8179,1.3073,1.3186;-1.2384,2.0537,-1.1668;-.6655,-.1157,-2.5731;.5292,-1.0069,.3063;-.8633,-2.2262,-.9669;.6727,-1.8705,.9623;.1495,.0783,2.2204;1.2739,1.2488,.7862;2.1444,.7404,-.0899;1.3198,2.2556,1.1942;1.8292,-.6851,-.4744;3.0001,1.2745,-.4971;2.6502,-1.3627,-.1993;1.6971,-.7906,-1.5612; g16 Output=ts2_irc_product1.log nprocshared=8 mem=16GB # opt=gdiis freq b3lyp/6-31g(d) em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 12 12 16 16 17 17 19 19 2 3 6 7 4 8 9 5 10 6 11 12 13 12 15 16 14 19 17 18 19 20 21 22 1.0966 1.5478 1.5479 1.0936 1.5191 1.5777 1.0925 1.3399 1.0848 1.5219 1.0849 1.5689 1.0929 1.5722 1.0982 1.5024 1.094 1.5502 1.3356 1.0874 1.5097 1.0878 1.0995 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 6 2 2 2 4 4 8 3 3 5 4 4 6 2 2 2 5 5 12 3 3 3 12 12 15 6 6 6 8 8 14 8 8 17 16 16 19 12 12 12 17 17 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 19 19 19 3 6 7 6 7 7 4 8 9 8 9 9 5 10 10 6 11 11 5 12 13 12 13 13 12 15 16 15 16 16 8 14 19 14 19 19 17 18 18 19 20 20 17 21 22 21 22 22 113.4298 113.4272 109.7638 93.7183 112.9222 112.8743 100.134 99.4271 117.2869 107.4027 116.3355 114.0869 107.6405 124.8913 127.0878 107.5376 127.0709 125.0379 99.9739 99.9773 117.1306 107.7075 116.0868 113.9281 102.7413 108.2907 117.3179 112.2547 104.014 111.8514 102.4687 108.7578 117.1066 110.875 106.4165 110.8434 112.517 122.6526 124.8198 112.976 124.8492 122.1747 104.0528 111.8553 112.1486 111.2387 111.5503 106.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 2 2 8 8 9 9 2 2 2 4 4 4 9 9 9 3 3 10 10 4 4 4 11 11 11 2 2 2 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 12 12 15 15 6 6 6 8 8 8 14 14 14 8 8 18 18 16 16 16 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 19 4 8 9 4 8 9 4 8 9 5 12 13 5 12 13 5 12 13 5 10 5 10 5 10 12 15 16 12 15 16 12 15 16 6 11 6 11 2 12 13 2 12 13 8 14 19 8 14 19 8 14 19 6 14 19 6 14 19 6 14 19 17 18 17 18 17 18 17 21 22 17 21 22 17 21 22 19 20 19 20 12 21 22 12 21 22 167.8449 58.1104 -65.3362 50.3036 -59.4309 177.1225 -66.4664 -176.2008 60.3525 -167.9504 -57.7989 65.7655 -50.407 59.7445 -176.6911 66.403 176.5545 -59.881 -33.2905 153.3739 70.0297 -103.3059 -160.7443 25.9201 37.2525 -81.6739 150.5956 -66.5724 174.5012 46.7707 162.9336 44.0071 -83.7234 -0.3037 -173.7029 172.8429 -0.5564 33.7669 -70.1677 160.7542 -152.6648 103.4006 -25.6775 -37.1012 80.3184 -153.0995 66.831 -175.7494 -49.1673 -162.8773 -45.4577 81.1244 -0.1286 -116.0285 123.3506 115.9872 0.0874 -120.5336 -122.9065 121.1937 0.5728 -112.1943 66.6732 0.4352 179.3026 121.8108 -59.3218 112.5599 -127.2584 -8.1508 -1.2477 118.934 -121.9584 -121.889 -1.7073 117.4003 -1.3363 178.8276 179.8253 -0.0108 1.6235 -118.9734 122.7348 -178.5354 60.8677 -57.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174 A 174 A 328 174 534.6152668333 22 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00944 0.01126 0.01300 0.01538 0.01613 0.01819 0.01841 0.02636 0.02914 0.03587 0.03968 0.04160 0.04345 0.04692 0.04791 0.05166 0.05366 0.05517 0.05625 0.05752 0.06349 0.06724 0.07061 0.07860 0.08279 0.09140 0.09609 0.11516 0.12604 0.14890 0.15727 0.15925 0.16018 0.16455 0.18643 0.22000 0.22557 0.23974 0.24995 0.25924 0.26662 0.27317 0.29124 0.29899 0.31548 0.33631 0.33897 0.33998 0.34134 0.34350 0.34466 0.34529 0.34765 0.35102 0.35363 0.35418 0.36058 0.50205 0.54545 1 2 0.00035212 0.00000007 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07276 2.92486 2.92562 2.06779 2.87129 2.98216 2.06435 2.53148 2.04972 2.87589 2.04989 2.96485 2.06510 2.97106 2.07509 2.83990 2.06778 2.92996 2.52298 2.05419 2.85437 2.05462 2.07598 2.07631 1.97787 1.97900 1.91618 1.63555 1.97148 1.97155 1.74831 1.73517 2.04751 1.87427 2.03025 1.99077 1.87846 2.17919 2.21890 1.87727 2.21792 2.18191 1.74527 1.74507 2.04428 1.87851 2.02614 1.98911 1.79264 1.88973 2.04707 1.95969 1.81581 1.95262 1.78886 1.89844 2.04403 1.93514 1.85665 1.93442 1.96404 2.13994 2.17906 1.97136 2.17904 2.13278 1.81658 1.95155 1.95781 1.94281 1.94501 1.85261 2.92715 1.01208 -1.14208 0.87705 -1.03802 3.09101 -1.16279 -3.07785 1.05117 -2.92811 -1.00687 1.15067 -0.87895 1.04228 -3.08336 1.16082 3.08206 -1.04358 -0.58041 2.67747 1.22285 -1.80245 -2.80587 0.45201 0.65176 -1.42404 2.62989 -1.16089 3.04649 0.81724 2.84555 0.76975 -1.45950 -0.00563 -3.03279 3.01626 -0.01090 0.58914 -1.22480 2.80576 -2.66391 1.80533 -0.44729 -0.64618 1.40351 -2.67029 1.16790 -3.06559 -0.85620 -2.84180 -0.79211 1.41728 -0.00394 -2.02731 2.15125 2.02222 -0.00115 -2.10578 -2.14620 2.11362 0.00899 -1.95811 1.16575 0.00702 3.13088 2.12650 -1.03282 1.96675 -2.21733 -0.13832 -0.01974 2.07937 -2.12480 -2.12483 -0.02573 2.05329 -0.02127 3.12013 3.13852 -0.00326 0.02577 -2.07922 2.13940 -3.11564 1.06256 -1.00201 0.00000 -0.00002 -0.00000 -0.00004 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00002 0.00006 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00005 0.00006 0.00005 -0.00001 -0.00004 -0.00005 -0.00002 0.00005 -0.00005 -0.00004 0.00002 0.00002 -0.00000 0.00003 0.00005 -0.00007 -0.00005 -0.00000 0.00004 0.00007 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00010 -0.00001 0.00004 -0.00003 0.00009 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00010 0.00014 -0.00006 -0.00004 -0.00006 0.00000 -0.00009 -0.00011 -0.00005 -0.00004 -0.00005 0.00001 -0.00006 -0.00006 -0.00009 0.00001 0.00000 -0.00002 -0.00007 -0.00008 -0.00010 0.00010 0.00001 0.00008 -0.00001 0.00010 0.00001 0.00019 0.00021 0.00018 0.00014 0.00016 0.00014 0.00010 0.00012 0.00010 -0.00010 0.00002 -0.00000 0.00012 0.00007 0.00004 0.00011 -0.00006 -0.00008 -0.00001 0.00011 0.00011 0.00014 0.00018 0.00018 0.00021 0.00012 0.00012 0.00015 -0.00017 -0.00008 -0.00019 -0.00014 -0.00004 -0.00015 -0.00017 -0.00007 -0.00019 0.00016 -0.00001 0.00014 -0.00003 0.00010 -0.00007 0.00015 0.00004 -0.00005 0.00017 0.00006 -0.00003 0.00008 -0.00002 -0.00012 -0.00004 -0.00004 0.00014 0.00014 -0.00009 -0.00003 0.00002 -0.00009 -0.00003 0.00002 0.00001 -0.00006 -0.00003 -0.00007 0.00009 0.00004 0.00001 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 0.00003 0.00004 0.00010 0.00004 -0.00000 0.00007 0.00001 -0.00004 -0.00002 0.00004 0.00005 -0.00002 0.00001 -0.00011 0.00004 0.00003 0.00001 -0.00000 0.00002 -0.00012 0.00010 -0.00002 0.00008 -0.00007 -0.00003 0.00003 0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00011 -0.00004 -0.00004 0.00010 -0.00013 0.00001 -0.00017 0.00016 0.00003 0.00006 -0.00009 -0.00011 0.00003 -0.00002 0.00003 -0.00015 0.00021 -0.00011 -0.00011 -0.00006 -0.00008 -0.00009 -0.00003 -0.00009 -0.00010 -0.00004 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0.00004 0.00004 0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00005 -0.00000 0.00007 -0.00004 0.00000 -0.00011 0.00010 0.00002 0.00005 -0.00007 -0.00008 0.00001 -0.00001 -0.00007 -0.00001 0.00015 -0.00015 -0.00017 -0.00005 -0.00018 -0.00020 -0.00008 -0.00013 -0.00015 -0.00003 -0.00015 -0.00015 -0.00010 -0.00006 -0.00006 -0.00001 -0.00008 -0.00007 -0.00003 0.00033 0.00017 0.00019 0.00003 0.00026 0.00010 0.00043 0.00038 0.00041 0.00041 0.00036 0.00038 0.00032 0.00028 0.00030 -0.00036 -0.00011 -0.00021 0.00005 0.00025 0.00020 0.00026 0.00001 -0.00004 0.00002 0.00037 0.00038 0.00029 0.00042 0.00043 0.00035 0.00032 0.00033 0.00025 -0.00048 -0.00050 -0.00049 -0.00042 -0.00044 -0.00043 -0.00046 -0.00048 -0.00048 0.00029 0.00004 0.00026 0.00002 0.00027 0.00002 0.00055 0.00043 0.00062 0.00051 0.00039 0.00058 0.00050 0.00037 0.00056 0.00007 -0.00023 0.00033 0.00003 -0.00038 -0.00031 -0.00045 -0.00009 -0.00002 -0.00015 2.07277 2.92480 2.92561 2.06771 2.87139 2.98216 2.06436 2.53147 2.04973 2.87589 2.04992 2.96480 2.06509 2.97101 2.07509 2.83984 2.06777 2.92998 2.52301 2.05423 2.85441 2.05468 2.07602 2.07643 1.97795 1.97901 1.91615 1.63556 1.97147 1.97151 1.74837 1.73501 2.04751 1.87432 2.03029 1.99077 1.87851 2.17912 2.21893 1.87719 2.21800 2.18188 1.74531 1.74510 2.04429 1.87850 2.02607 1.98912 1.79263 1.88977 2.04707 1.95972 1.81580 1.95258 1.78887 1.89845 2.04398 1.93514 1.85673 1.93438 1.96404 2.13983 2.17916 1.97138 2.17909 2.13271 1.81650 1.95156 1.95780 1.94274 1.94501 1.85276 2.92700 1.01191 -1.14214 0.87687 -1.03822 3.09092 -1.16291 -3.07801 1.05114 -2.92826 -1.00702 1.15057 -0.87901 1.04223 -3.08337 1.16074 3.08199 -1.04361 -0.58009 2.67764 1.22305 -1.80242 -2.80561 0.45211 0.65219 -1.42366 2.63030 -1.16048 3.04685 0.81763 2.84587 0.77002 -1.45920 -0.00599 -3.03289 3.01605 -0.01085 0.58940 -1.22460 2.80602 -2.66389 1.80530 -0.44727 -0.64582 1.40389 -2.66999 1.16832 -3.06516 -0.85585 -2.84148 -0.79177 1.41753 -0.00442 -2.02781 2.15075 2.02180 -0.00159 -2.10621 -2.14666 2.11313 0.00851 -1.95783 1.16579 0.00728 3.13090 2.12677 -1.03280 1.96730 -2.21691 -0.13770 -0.01923 2.07975 -2.12423 -2.12434 -0.02536 2.05385 -0.02120 3.11990 3.13885 -0.00323 0.02539 -2.07953 2.13896 -3.11573 1.06254 -1.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.001564 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.307972e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 12 12 16 16 17 17 19 19 2 3 6 7 4 8 9 5 10 6 11 12 13 12 15 16 14 19 17 18 19 20 21 22 1.0969 1.5478 1.5482 1.0942 1.5194 1.5781 1.0924 1.3396 1.0847 1.5219 1.0848 1.5689 1.0928 1.5722 1.0981 1.5028 1.0942 1.5505 1.3351 1.087 1.5105 1.0873 1.0986 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 1 3 3 6 2 2 2 4 4 8 3 3 5 4 4 6 2 2 2 5 5 12 3 3 3 12 12 15 6 6 6 8 8 14 8 8 17 16 16 19 12 12 12 17 17 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 19 19 19 3 6 7 6 7 7 4 8 9 8 9 9 5 10 10 6 11 11 5 12 13 12 13 13 12 15 16 15 16 16 8 14 19 14 19 19 17 18 18 19 20 20 17 21 22 21 22 22 113.3235 113.3885 109.7889 93.7104 112.9574 112.9616 100.1705 99.4177 117.3138 107.3878 116.3249 114.0629 107.6276 124.8583 127.1335 107.5596 127.0776 125.0141 99.9965 99.9849 117.1285 107.6307 116.0892 113.9674 102.7107 108.2734 117.2886 112.2822 104.0382 111.8771 102.494 108.7727 117.1143 110.8754 106.3784 110.8339 112.5311 122.6093 124.8511 112.9505 124.85 122.1995 104.0822 111.8158 112.1742 111.3146 111.4411 106.147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 2 2 8 8 9 9 2 2 2 4 4 4 9 9 9 3 3 10 10 4 4 4 11 11 11 2 2 2 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 12 12 15 15 6 6 6 8 8 8 14 14 14 8 8 18 18 16 16 16 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 4 8 9 4 8 9 4 8 9 5 12 13 5 12 13 5 12 13 5 10 5 10 5 10 12 15 16 12 15 16 12 15 16 6 11 6 11 2 12 13 2 12 13 8 14 19 8 14 19 8 14 19 6 14 19 6 14 19 6 14 19 17 18 17 18 17 18 17 21 22 17 21 22 17 21 22 19 20 19 20 12 21 22 12 21 167.7132 57.9878 -65.4366 50.2514 -59.474 177.1016 -66.6227 -176.3481 60.2275 -167.7681 -57.6893 65.9287 -50.3604 59.7185 -176.6635 66.5102 176.589 -59.793 -33.2552 153.4076 70.0644 -103.2728 -160.7645 25.8983 37.3432 -81.5917 150.6818 -66.514 174.5511 46.8246 163.038 44.1031 -83.6234 -0.3223 -173.7658 172.819 -0.6245 33.7555 -70.1758 160.7584 -152.6307 103.4381 -25.6278 -37.0235 80.4153 -152.9961 66.916 -175.6452 -49.0566 -162.8233 -45.3844 81.2041 -0.2259 -116.1566 123.2573 115.8647 -0.0659 -120.6521 -122.9679 121.1014 0.5153 -112.1917 66.7923 0.4021 179.3861 121.8396 -59.1764 112.6862 -127.0439 -7.9249 -1.131 119.1389 -121.7422 -121.7439 -1.474 117.645 -1.219 178.7704 179.8239 -0.1867 1.4767 -119.1303 122.5788 -178.5129 60.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:-1.7978,-1.3946,1.4315;-1.8415,-.8088,.5055;-1.2788,.625,.6571;-1.189,1.0328,-.8035;-.895,-.0644,-1.514;-.7756,-1.2252,-.537;-2.8586,-.827,.104;.1824,.2793,1.1413;-1.818,1.3073,1.3186;-1.2384,2.0537,-1.1669;-.6655,-.1157,-2.5731;.5292,-1.0069,.3063;-.8633,-2.2262,-.9669;.6727,-1.8705,.9623;.1495,.0783,2.2204;1.2739,1.2487,.7862;2.1444,.7404,-.0899;1.3198,2.2556,1.1942;1.8292,-.6851,-.4744;3.0001,1.2745,-.4971;2.6502,-1.3627,-.1993;1.6971,-.7906,-1.5612; 0.000000 1.096567 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2.488892 4.159564 4.866125 2.232793 4.061355 2.377894 0.000000 4.103508 3.744041 2.630932 2.939247 3.423342 3.474415 4.674563 1.502351 3.137855 3.282353 4.111881 2.423354 4.440225 3.181564 2.165913 0.000000 4.734344 4.317641 3.505686 3.421400 3.451600 3.548241 5.246397 2.361734 4.243286 3.785215 3.846350 2.412254 4.314596 3.176504 3.123429 1.335617 0.000000 4.806256 4.456367 3.114521 3.432204 4.197914 4.416333 5.305716 2.280844 3.280324 3.487106 4.874120 3.472367 5.433470 4.183037 2.676518 1.087372 2.150530 0.000000 4.158252 3.801249 3.557610 3.488382 2.981117 2.660969 4.725509 2.500475 4.526157 4.170217 3.309400 1.550209 3.141157 2.192466 3.265910 2.374303 1.509720 3.419293 0.000000 5.819239 5.365310 4.479211 4.207225 4.242466 4.528379 6.253194 3.407925 5.148935 4.361287 4.436094 3.457689 5.234602 4.175869 4.116056 2.151166 1.087780 2.578080 2.282875 0.000000 4.737640 4.580252 4.485694 4.565361 3.997765 3.445180 5.543111 3.253145 5.421882 5.265835 4.264244 2.209291 3.698571 2.348966 3.766244 3.112057 2.165802 4.099217 1.099472 2.676878 0.000000 4.640644 4.097969 3.972589 3.496950 2.692295 2.711529 4.850680 3.277598 5.005020 4.106471 2.657306 2.213273 2.994934 2.929820 4.177425 3.138268 2.170005 4.124864 1.099897 2.663634 1.758000 0.000000 C10H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:1.9265,-.0684,-1.8654;1.9218,-.0521,-.769;1.0962,1.1144,-.1745;1.0281,.6797,1.2795;.9878,-.6594,1.3015;1.0208,-1.143,-.1411;2.9488,-.0813,-.3943;-.3048,.7985,-.8276;1.4564,2.1288,-.3607;.9123,1.3516,2.1233;.8411,-1.2951,2.1683;-.3539,-.7727,-.8001;1.319,-2.1835,-.2925;-.3784,-1.1797,-1.8152;-.3057,1.1968,-1.851;-1.5305,1.2142,-.0648;-2.2338,.1701,.3815;-1.7875,2.2562,.1101;-1.6373,-1.1573,-.0204;-3.1449,.2408,.9716;-2.3358,-1.736,-.6418;-1.4177,-1.7837,.8567; 2.4676018 1.4658769 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AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:-1.7964,-1.3927,1.4332;-1.8421,-.8087,.5058;-1.2787,.6251,.6561;-1.1873,1.0319,-.805;-.8941,-.066,-1.5143;-.7763,-1.2263,-.5366;-2.8605,-.8273,.1061;.1824,.2788,1.1415;-1.8172,1.3086,1.3165;-1.2354,2.0528,-1.1684;-.6648,-.1186,-2.5732;.5289,-1.0072,.306;-.8647,-2.2274,-.966;.6738,-1.871,.9618;.1482,.0776,2.2204;1.2742,1.2488,.7871;2.1452,.7413,-.0883;1.3201,2.2545,1.1971;1.8284,-.6839,-.4754;3,1.2759,-.4952;2.648,-1.3631,-.2035;1.6954,-.7851,-1.5614; 0.000000 1.096860 0.000000 2.223285 1.547769 0.000000 3.355428 2.352606 1.519422 0.000000 3.355800 2.351778 2.309965 1.339599 0.000000 2.224437 1.548170 2.258883 2.310997 1.521858 0.000000 1.792516 1.094227 2.216776 2.662046 2.659270 2.217184 0.000000 2.606631 2.384389 1.578092 2.496421 2.886331 2.449633 3.399272 0.000000 2.703815 2.267297 1.092409 2.230278 3.279480 3.308058 2.667547 2.256004 0.000000 4.353604 3.370313 2.317120 1.084667 2.173782 3.370824 3.544065 3.239245 2.658442 0.000000 4.353681 3.367847 3.370206 2.173340 1.084757 2.321031 3.535779 3.830764 4.300578 2.648397 0.000000 2.612649 2.387612 2.460503 2.887466 2.494790 1.568933 3.400015 1.572219 3.447893 3.827485 3.241000 0.000000 2.705638 2.265826 3.307380 3.279188 2.230027 1.092802 2.663164 3.437836 4.315069 4.300939 2.658955 2.246934 0.000000 2.559815 2.768753 3.183685 3.874565 3.442009 2.182621 3.783215 2.212521 4.054662 4.855788 4.166443 1.094223 2.492072 0.000000 2.561793 2.772470 2.186978 3.442016 3.880091 3.186901 3.787040 1.098089 2.488983 4.159302 4.866064 2.233135 4.061029 2.378500 0.000000 4.101597 3.744794 2.631237 2.939514 3.424434 3.476111 4.676521 1.502808 3.136951 3.281500 4.113577 2.424162 4.442081 3.181845 2.166571 0.000000 4.733326 4.318960 3.505756 3.421013 3.452882 3.550753 5.249286 2.361900 4.242110 3.783437 3.848415 2.413526 4.317728 3.176768 3.123889 1.335101 0.000000 4.803107 4.456475 3.114696 3.433637 4.199879 4.417813 5.307095 2.280524 3.278938 3.488038 4.877174 3.472590 5.435022 4.182443 2.675734 1.087031 2.150071 0.000000 4.157440 3.801450 3.556405 3.485324 2.978824 2.661368 4.727032 2.500115 4.524575 4.166130 3.307062 1.550467 3.142605 2.192731 3.266626 2.374177 1.510467 3.419106 0.000000 5.817660 5.365938 4.478439 4.205842 4.243058 4.530322 6.255456 3.407602 5.146747 4.358344 4.437779 3.458454 5.237431 4.175783 4.116260 2.150257 1.087259 2.577574 2.283390 0.000000 4.736203 4.579394 4.484438 4.561493 3.993370 3.443195 5.543102 3.253239 5.420866 5.261127 4.258982 2.208338 3.696931 2.348040 3.768265 3.112976 2.166715 4.100258 1.098564 2.678301 0.000000 4.639928 4.097251 3.968722 3.490488 2.687911 2.711901 4.851630 3.275102 5.000389 4.098418 2.653033 2.212937 2.998173 2.930800 4.176141 3.135199 2.168421 4.121780 1.098736 2.661997 1.756536 0.000000 C10H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:1.9254,-.06,-1.8654;1.9227,-.0476,-.7686;1.0949,1.1156,-.1709;1.0255,.6766,1.2821;.9877,-.6623,1.3;1.0232,-1.142,-.1439;2.9509,-.0757,-.3952;-.3053,.7996,-.8265;1.4532,2.1313,-.3535;.9073,1.3464,2.1271;.8419,-1.301,2.1646;-.3523,-.7717,-.8016;1.3233,-2.1814,-.2978;-.3773,-1.1771,-1.8176;-.305,1.2,-1.8489;-1.5323,1.2131,-.0635;-2.2351,.1682,.3802;-1.7903,2.2545,.111;-1.6353,-1.1585,-.0218;-3.1457,.2374,.9702;-2.3309,-1.7395,-.6427;-1.4151,-1.782,.8557; 2.4676110 1.4657279 1.3480573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 6 6 6 6 6 1 6 1 1 1 6 1 1 1 6 6 1 6 1 1 1 0.000125760 -0.000012669 0.000205168 0.000052660 -0.000032267 -0.000090130 -0.000247697 -0.000059022 0.000084943 0.000132391 -0.000072108 -0.000443657 0.000127379 0.000231085 0.000189168 0.000051961 -0.000194652 -0.000042290 -0.000367574 0.000015514 -0.000046591 0.000139290 -0.000178737 0.000276982 0.000079458 -0.000021556 -0.000046332 0.000011808 -0.000038929 0.000080984 -0.000040354 -0.000024419 0.000063016 -0.000180479 0.000021345 -0.000108328 -0.000039224 0.000057810 0.000001079 -0.000003527 -0.000106306 0.000062581 -0.000046497 0.000014063 -0.000026205 0.000479785 0.000206193 -0.000519355 0.000165614 0.000681318 0.000292154 -0.000021217 -0.000229699 -0.000017480 0.000217740 -0.000569004 -0.000512459 -0.000296800 -0.000096986 0.000095998 -0.000463420 0.000234949 -0.000135676 0.000122945 0.000174078 0.000636427 0.000681318 0.000230891 7 -388.272638349 PT237.600S Mon Dec 1 21:47:19 2025 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 H C C C C C H C H H H C H H H C C H C H H H 0.125108 -0.262369 -0.144999 -0.097433 -0.111053 -0.145910 0.138753 -0.138353 0.113862 0.125060 0.123994 -0.108421 0.115064 0.128062 0.129356 -0.093712 -0.109995 0.118469 -0.302631 0.119880 0.138435 0.138830 -0.00000 -10.18483 -10.18429 -10.18197 -10.18092 -10.17642 -10.17582 -10.17435 -10.17306 -10.17182 -10.17095 -0.87955 -0.80675 -0.72658 -0.71867 -0.67098 -0.66176 -0.55839 -0.55455 -0.53001 -0.50934 -0.49378 -0.47931 -0.45742 -0.41167 -0.39074 -0.38327 -0.36695 -0.35902 -0.34086 -0.33856 -0.32471 -0.31304 -0.30974 -0.30078 -0.23102 -0.22992 0.02303 0.03430 0.09315 0.12377 0.13316 0.14524 0.15119 0.15856 0.16794 0.17336 0.17853 0.18185 0.18758 0.20072 0.20342 0.21401 0.21629 0.24329 0.24770 0.27152 0.28536 0.32504 0.34990 0.36665 0.38479 0.43285 0.49141 0.52824 0.54972 0.57022 0.57452 0.58177 0.58861 0.60775 0.62058 0.63050 0.63842 0.64622 0.64762 0.66042 0.67089 0.69172 0.70487 0.72848 0.75118 0.77397 0.78487 0.80648 0.83038 0.83824 0.84986 0.85421 0.85660 0.86461 0.86814 0.89074 0.89788 0.91470 0.92542 0.93731 0.95619 0.95985 0.97839 0.99234 1.02616 1.05484 1.08445 1.11725 1.17483 1.21121 1.30003 1.31645 1.39301 1.40965 1.46341 1.47969 1.49514 1.55170 1.58423 1.60977 1.63566 1.67225 1.68238 1.72741 1.76204 1.80989 1.82333 1.82747 1.84229 1.86398 1.91631 1.93796 1.98119 1.99126 2.04077 2.06259 2.08293 2.09572 2.13029 2.13043 2.16478 2.18259 2.20682 2.22164 2.23802 2.28303 2.31509 2.31963 2.38812 2.40016 2.43143 2.47388 2.48329 2.50187 2.54652 2.56921 2.58795 2.64691 2.65754 2.67133 2.71177 2.73293 2.73433 2.83554 2.88262 2.89248 2.93441 2.97585 4.12458 4.20017 4.26499 4.31095 4.39320 4.49007 4.54252 4.61855 4.69070 4.87175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C C C C C H C H H H C H H H C C H C H H H 0.125088 -0.262271 -0.145053 -0.097307 -0.111165 -0.145723 0.138642 -0.138448 0.113826 0.125066 0.123958 -0.108646 0.115099 0.128018 0.129356 -0.093574 -0.110246 0.118464 -0.302638 0.119947 0.138528 0.139081 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1013 -0.0617 -0.1325 0.1778 -61.1781 -57.5025 -59.0583 0.4411 -1.3359 0.0181 -1.9318 1.7438 0.1880 0.4411 -1.3359 0.0181 -4.8975 2.8927 0.8206 -0.2321 -0.9049 1.3033 0.0629 -1.0110 1.8509 -0.7045 -792.8652 -399.4093 -314.8443 3.2829 -18.5518 -4.3724 0.5643 0.2934 -0.3638 -198.5757 -192.1150 -117.5571 3.5649 1.0204 2.2690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -388.2726383 5.235E-9 1.483E-5 -1.2909684,0.9896821,0.3012863,-0.2273813,-1.2097558,0.3036634 C01[X(C10H12)] 0.0459172 -0.0400605 0.0343785 -0.000009057 -0.000007323 -0.000002916 0.000001998 0.000009580 0.000026740 -0.000022376 -0.000001446 -0.000006188 0.000017926 -0.000013450 -0.000025095 -0.000008834 0.000003633 -0.000020888 0.000012141 0.000019778 0.000025078 0.000033828 0.000001182 0.000011346 -0.000011443 -0.000016646 -0.000004226 -0.000002227 -0.000000957 0.000003811 0.000003098 0.000004851 0.000002558 0.000004262 -0.000008681 -0.000011312 -0.000013401 0.000023851 0.000011040 0.000000685 0.000005154 -0.000003963 -0.000001253 0.000004513 -0.000006802 0.000006315 0.000002211 0.000002698 -0.000003112 -0.000023822 0.000018351 -0.000005390 -0.000017717 0.000024153 -0.000016397 0.000017675 0.000005446 -0.000005640 -0.000005941 0.000003025 0.000021322 0.000005725 -0.000016195 0.000017015 -0.000000716 0.000017422 -0.000019460 -0.000001453 -0.000054080 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:-1.7964,-1.3927,1.4332;-1.8421,-.8087,.5058;-1.2787,.6251,.6561;-1.1873,1.0319,-.805;-.8941,-.066,-1.5143;-.7763,-1.2263,-.5366;-2.8605,-.8273,.1061;.1824,.2788,1.1415;-1.8172,1.3086,1.3165;-1.2354,2.0528,-1.1684;-.6648,-.1186,-2.5732;.5289,-1.0072,.306;-.8647,-2.2274,-.966;.6738,-1.871,.9618;.1482,.0776,2.2204;1.2742,1.2488,.7871;2.1452,.7413,-.0883;1.3201,2.2545,1.1971;1.8284,-.6839,-.4754;3,1.2759,-.4952;2.648,-1.3631,-.2035;1.6954,-.7851,-1.5614; Gaussian 16 GINC-EXP-2-26 YUMCAO Title Card Required ES64L-G16RevC.01 60 C1[X(C10H12)] RB3LYP 6-31G(d) Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:-1.7964,-1.3927,1.4332;-1.8421,-.8087,.5058;-1.2787,.6251,.6561;-1.1873,1.0319,-.805;-.8941,-.066,-1.5143;-.7763,-1.2263,-.5366;-2.8605,-.8273,.1061;.1824,.2788,1.1415;-1.8172,1.3086,1.3165;-1.2354,2.0528,-1.1684;-.6648,-.1186,-2.5732;.5289,-1.0072,.306;-.8647,-2.2274,-.966;.6738,-1.871,.9618;.1482,.0776,2.2204;1.2742,1.2488,.7871;2.1452,.7413,-.0883;1.3201,2.2545,1.1971;1.8284,-.6839,-.4754;3,1.2759,-.4952;2.648,-1.3631,-.2035;1.6954,-.7851,-1.5614; Title Card Required 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 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 12 12 16 16 17 17 19 19 2 3 6 7 4 8 9 5 10 6 11 12 13 12 15 16 14 19 17 18 19 20 21 22 1.0969 1.5478 1.5482 1.0942 1.5194 1.5781 1.0924 1.3396 1.0847 1.5219 1.0848 1.5689 1.0928 1.5722 1.0981 1.5028 1.0942 1.5505 1.3351 1.087 1.5105 1.0873 1.0986 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 6 2 2 2 4 4 8 3 3 5 4 4 6 2 2 2 5 5 12 3 3 3 12 12 15 6 6 6 8 8 14 8 8 17 16 16 19 12 12 12 17 17 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 19 19 19 3 6 7 6 7 7 4 8 9 8 9 9 5 10 10 6 11 11 5 12 13 12 13 13 12 15 16 15 16 16 8 14 19 14 19 19 17 18 18 19 20 20 17 21 22 21 22 22 113.3235 113.3885 109.7889 93.7104 112.9574 112.9616 100.1705 99.4177 117.3138 107.3878 116.3249 114.0629 107.6276 124.8583 127.1335 107.5596 127.0776 125.0141 99.9965 99.9849 117.1285 107.6307 116.0892 113.9674 102.7107 108.2734 117.2886 112.2822 104.0382 111.8771 102.494 108.7727 117.1143 110.8754 106.3784 110.8339 112.5311 122.6093 124.8511 112.9505 124.85 122.1995 104.0822 111.8158 112.1742 111.3146 111.4411 106.147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 2 2 8 8 9 9 2 2 2 4 4 4 9 9 9 3 3 10 10 4 4 4 11 11 11 2 2 2 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 12 12 15 15 6 6 6 8 8 8 14 14 14 8 8 18 18 16 16 16 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 19 4 8 9 4 8 9 4 8 9 5 12 13 5 12 13 5 12 13 5 10 5 10 5 10 12 15 16 12 15 16 12 15 16 6 11 6 11 2 12 13 2 12 13 8 14 19 8 14 19 8 14 19 6 14 19 6 14 19 6 14 19 17 18 17 18 17 18 17 21 22 17 21 22 17 21 22 19 20 19 20 12 21 22 12 21 22 167.7132 57.9878 -65.4366 50.2514 -59.474 177.1016 -66.6227 -176.3481 60.2275 -167.7681 -57.6893 65.9287 -50.3604 59.7185 -176.6635 66.5102 176.589 -59.793 -33.2552 153.4076 70.0644 -103.2728 -160.7645 25.8983 37.3432 -81.5917 150.6818 -66.514 174.5511 46.8246 163.038 44.1031 -83.6234 -0.3223 -173.7658 172.819 -0.6245 33.7555 -70.1758 160.7584 -152.6307 103.4381 -25.6278 -37.0235 80.4153 -152.9961 66.916 -175.6452 -49.0566 -162.8233 -45.3844 81.2041 -0.2259 -116.1566 123.2573 115.8647 -0.0659 -120.6521 -122.9679 121.1014 0.5153 -112.1917 66.7923 0.4021 179.3861 121.8396 -59.1764 112.6862 -127.0439 -7.9249 -1.131 119.1389 -121.7422 -121.7439 -1.474 117.645 -1.219 178.7704 179.8239 -0.1867 1.4767 -119.1303 122.5788 -178.5129 60.8801 -57.4109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00400 0.00854 0.01035 0.01200 0.01275 0.01458 0.01589 0.02051 0.02543 0.02623 0.03483 0.03591 0.03938 0.03993 0.04154 0.04412 0.04520 0.04608 0.04804 0.04978 0.05343 0.05590 0.06284 0.07153 0.07374 0.08335 0.08947 0.09322 0.10062 0.10180 0.10517 0.11139 0.11608 0.12047 0.16691 0.17275 0.18960 0.19904 0.20432 0.21228 0.22630 0.23614 0.24778 0.27728 0.29495 0.30570 0.32386 0.32894 0.33433 0.33594 0.33766 0.34294 0.34372 0.34549 0.36032 0.36200 0.36464 0.36598 0.51727 0.56739 Angle between quadratic step and forces= 70.32 degrees. 1 2 0.00033280 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.07276 2.92486 2.92562 2.06779 2.87129 2.98216 2.06435 2.53148 2.04972 2.87589 2.04989 2.96485 2.06510 2.97106 2.07509 2.83990 2.06778 2.92996 2.52298 2.05419 2.85437 2.05462 2.07598 2.07631 1.97787 1.97900 1.91618 1.63555 1.97148 1.97155 1.74831 1.73517 2.04751 1.87427 2.03025 1.99077 1.87846 2.17919 2.21890 1.87727 2.21792 2.18191 1.74527 1.74507 2.04428 1.87851 2.02614 1.98911 1.79264 1.88973 2.04707 1.95969 1.81581 1.95262 1.78886 1.89844 2.04403 1.93514 1.85665 1.93442 1.96404 2.13994 2.17906 1.97136 2.17904 2.13278 1.81658 1.95155 1.95781 1.94281 1.94501 1.85261 2.92715 1.01208 -1.14208 0.87705 -1.03802 3.09101 -1.16279 -3.07785 1.05117 -2.92811 -1.00687 1.15067 -0.87895 1.04228 -3.08336 1.16082 3.08206 -1.04358 -0.58041 2.67747 1.22285 -1.80245 -2.80587 0.45201 0.65176 -1.42404 2.62989 -1.16089 3.04649 0.81724 2.84555 0.76975 -1.45950 -0.00563 -3.03279 3.01626 -0.01090 0.58914 -1.22480 2.80576 -2.66391 1.80533 -0.44729 -0.64618 1.40351 -2.67029 1.16790 -3.06559 -0.85620 -2.84180 -0.79211 1.41728 -0.00394 -2.02731 2.15125 2.02222 -0.00115 -2.10578 -2.14620 2.11362 0.00899 -1.95811 1.16575 0.00702 3.13088 2.12650 -1.03282 1.96675 -2.21733 -0.13832 -0.01974 2.07937 -2.12480 -2.12483 -0.02573 2.05329 -0.02127 3.12013 3.13852 -0.00326 0.02577 -2.07922 2.13940 -3.11564 1.06256 -1.00201 0.00000 -0.00002 -0.00000 -0.00004 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00002 0.00006 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00008 -0.00001 -0.00009 0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00009 -0.00000 -0.00009 0.00001 -0.00005 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00007 0.00004 0.00015 0.00012 0.00003 -0.00005 -0.00001 -0.00001 -0.00007 0.00007 -0.00013 0.00000 0.00004 0.00001 0.00000 0.00004 -0.00010 0.00007 -0.00009 0.00011 -0.00004 0.00007 0.00004 0.00001 -0.00004 -0.00009 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00004 -0.00000 -0.00012 0.00012 0.00001 0.00008 -0.00009 -0.00006 0.00004 -0.00005 -0.00007 -0.00003 0.00016 -0.00008 -0.00011 -0.00001 -0.00015 -0.00017 -0.00008 -0.00006 -0.00009 0.00001 -0.00017 -0.00019 -0.00012 -0.00003 -0.00005 0.00002 -0.00007 -0.00009 -0.00002 0.00023 0.00009 0.00012 -0.00002 0.00017 0.00003 0.00038 0.00036 0.00040 0.00035 0.00033 0.00037 0.00029 0.00028 0.00031 -0.00026 -0.00010 -0.00013 0.00003 0.00017 0.00012 0.00018 0.00003 -0.00002 0.00004 0.00031 0.00035 0.00027 0.00039 0.00043 0.00035 0.00026 0.00030 0.00022 -0.00041 -0.00045 -0.00045 -0.00039 -0.00043 -0.00042 -0.00043 -0.00047 -0.00047 0.00024 -0.00001 0.00024 -0.00001 0.00024 -0.00001 0.00054 0.00043 0.00063 0.00051 0.00041 0.00061 0.00049 0.00038 0.00058 0.00010 -0.00014 0.00035 0.00012 -0.00039 -0.00036 -0.00050 -0.00017 -0.00013 -0.00027 -0.00000 -0.00008 -0.00001 -0.00009 0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00009 -0.00000 -0.00009 0.00001 -0.00005 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00007 0.00004 0.00015 0.00012 0.00003 -0.00005 -0.00001 -0.00001 -0.00007 0.00007 -0.00013 0.00000 0.00004 0.00001 0.00000 0.00004 -0.00010 0.00007 -0.00009 0.00011 -0.00004 0.00007 0.00004 0.00001 -0.00004 -0.00009 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00004 -0.00000 -0.00012 0.00012 0.00001 0.00008 -0.00009 -0.00006 0.00004 -0.00005 -0.00007 -0.00003 0.00016 -0.00008 -0.00011 -0.00001 -0.00015 -0.00017 -0.00008 -0.00006 -0.00009 0.00001 -0.00017 -0.00019 -0.00012 -0.00003 -0.00005 0.00002 -0.00007 -0.00009 -0.00002 0.00023 0.00009 0.00012 -0.00002 0.00017 0.00003 0.00038 0.00036 0.00040 0.00035 0.00033 0.00037 0.00029 0.00028 0.00031 -0.00026 -0.00010 -0.00013 0.00003 0.00017 0.00012 0.00018 0.00003 -0.00002 0.00004 0.00031 0.00035 0.00027 0.00039 0.00043 0.00035 0.00026 0.00030 0.00022 -0.00041 -0.00045 -0.00045 -0.00039 -0.00043 -0.00042 -0.00043 -0.00047 -0.00047 0.00024 -0.00001 0.00024 -0.00001 0.00024 -0.00001 0.00054 0.00043 0.00063 0.00051 0.00041 0.00061 0.00049 0.00038 0.00058 0.00010 -0.00014 0.00035 0.00012 -0.00039 -0.00036 -0.00050 -0.00017 -0.00013 -0.00027 2.07276 2.92478 2.92560 2.06770 2.87140 2.98215 2.06436 2.53147 2.04973 2.87592 2.04992 2.96477 2.06509 2.97098 2.07510 2.83985 2.06776 2.93000 2.52300 2.05424 2.85441 2.05470 2.07603 2.07646 1.97799 1.97903 1.91613 1.63554 1.97147 1.97148 1.74837 1.73503 2.04751 1.87431 2.03027 1.99078 1.87850 2.17909 2.21897 1.87718 2.21803 2.18187 1.74534 1.74510 2.04429 1.87847 2.02605 1.98913 1.79263 1.88975 2.04709 1.95970 1.81582 1.95257 1.78887 1.89846 2.04398 1.93516 1.85670 1.93438 1.96403 2.13982 2.17918 1.97137 2.17912 2.13269 1.81652 1.95159 1.95776 1.94273 1.94498 1.85278 2.92706 1.01197 -1.14210 0.87690 -1.03819 3.09093 -1.16285 -3.07794 1.05118 -2.92828 -1.00705 1.15055 -0.87899 1.04224 -3.08334 1.16075 3.08197 -1.04361 -0.58018 2.67756 1.22298 -1.80247 -2.80570 0.45204 0.65214 -1.42368 2.63029 -1.16054 3.04682 0.81761 2.84584 0.77002 -1.45919 -0.00588 -3.03288 3.01613 -0.01087 0.58932 -1.22468 2.80595 -2.66388 1.80531 -0.44725 -0.64587 1.40386 -2.67001 1.16830 -3.06516 -0.85585 -2.84154 -0.79181 1.41750 -0.00436 -2.02777 2.15080 2.02183 -0.00158 -2.10620 -2.14663 2.11315 0.00853 -1.95788 1.16574 0.00726 3.13087 2.12674 -1.03283 1.96728 -2.21690 -0.13768 -0.01923 2.07977 -2.12419 -2.12435 -0.02535 2.05387 -0.02118 3.11999 3.13887 -0.00314 0.02538 -2.07958 2.13890 -3.11580 1.06242 -1.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.001553 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.439481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 12 12 16 16 17 17 19 19 2 3 6 7 4 8 9 5 10 6 11 12 13 12 15 16 14 19 17 18 19 20 21 22 1.0969 1.5478 1.5482 1.0942 1.5194 1.5781 1.0924 1.3396 1.0847 1.5219 1.0848 1.5689 1.0928 1.5722 1.0981 1.5028 1.0942 1.5505 1.3351 1.087 1.5105 1.0873 1.0986 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 1 3 3 6 2 2 2 4 4 8 3 3 5 4 4 6 2 2 2 5 5 12 3 3 3 12 12 15 6 6 6 8 8 14 8 8 17 16 16 19 12 12 12 17 17 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 17 17 17 19 19 19 19 19 19 3 6 7 6 7 7 4 8 9 8 9 9 5 10 10 6 11 11 5 12 13 12 13 13 12 15 16 15 16 16 8 14 19 14 19 19 17 18 18 19 20 20 17 21 22 21 22 22 113.3235 113.3885 109.7889 93.7104 112.9574 112.9616 100.1705 99.4177 117.3138 107.3878 116.3249 114.0629 107.6276 124.8583 127.1335 107.5596 127.0776 125.0141 99.9965 99.9849 117.1285 107.6307 116.0892 113.9674 102.7107 108.2734 117.2886 112.2822 104.0382 111.8771 102.494 108.7727 117.1143 110.8754 106.3784 110.8339 112.5311 122.6093 124.8511 112.9505 124.85 122.1995 104.0822 111.8158 112.1742 111.3146 111.4411 106.147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 2 2 8 8 9 9 2 2 2 4 4 4 9 9 9 3 3 10 10 4 4 4 11 11 11 2 2 2 5 5 5 13 13 13 3 3 3 15 15 15 16 16 16 3 3 12 12 15 15 6 6 6 8 8 8 14 14 14 8 8 18 18 16 16 16 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 19 19 19 19 19 4 8 9 4 8 9 4 8 9 5 12 13 5 12 13 5 12 13 5 10 5 10 5 10 12 15 16 12 15 16 12 15 16 6 11 6 11 2 12 13 2 12 13 8 14 19 8 14 19 8 14 19 6 14 19 6 14 19 6 14 19 17 18 17 18 17 18 17 21 22 17 21 22 17 21 22 19 20 19 20 12 21 22 12 21 167.7132 57.9878 -65.4366 50.2514 -59.474 177.1016 -66.6227 -176.3481 60.2275 -167.7681 -57.6893 65.9287 -50.3604 59.7185 -176.6635 66.5102 176.589 -59.793 -33.2552 153.4076 70.0644 -103.2728 -160.7645 25.8983 37.3432 -81.5917 150.6818 -66.514 174.5511 46.8246 163.038 44.1031 -83.6234 -0.3223 -173.7658 172.819 -0.6245 33.7555 -70.1758 160.7584 -152.6307 103.4381 -25.6278 -37.0235 80.4153 -152.9961 66.916 -175.6452 -49.0566 -162.8233 -45.3844 81.2041 -0.2259 -116.1566 123.2573 115.8647 -0.0659 -120.6521 -122.9679 121.1014 0.5153 -112.1917 66.7923 0.4021 179.3861 121.8396 -59.1764 112.6862 -127.0439 -7.9249 -1.131 119.1389 -121.7422 -121.7439 -1.474 117.645 -1.219 178.7704 179.8239 -0.1867 1.4767 -119.1303 122.5788 -178.5129 60.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d) (6D, 7F) 174 A 174 A 174 328 174 36 36 534.6034418180 22 22 22 1.00e+00 60 F 0.000000 1.096860 0.000000 2.223285 1.547769 0.000000 3.355428 2.352606 1.519422 0.000000 3.355800 2.351778 2.309965 1.339599 0.000000 2.224437 1.548170 2.258883 2.310997 1.521858 0.000000 1.792516 1.094227 2.216776 2.662046 2.659270 2.217184 0.000000 2.606631 2.384389 1.578092 2.496421 2.886331 2.449633 3.399272 0.000000 2.703815 2.267297 1.092409 2.230278 3.279480 3.308058 2.667547 2.256004 0.000000 4.353604 3.370313 2.317120 1.084667 2.173782 3.370824 3.544065 3.239245 2.658442 0.000000 4.353681 3.367847 3.370206 2.173340 1.084757 2.321031 3.535779 3.830764 4.300578 2.648397 0.000000 2.612649 2.387612 2.460503 2.887466 2.494790 1.568933 3.400015 1.572219 3.447893 3.827485 3.241000 0.000000 2.705638 2.265826 3.307380 3.279188 2.230027 1.092802 2.663164 3.437836 4.315069 4.300939 2.658955 2.246934 0.000000 2.559815 2.768753 3.183685 3.874565 3.442009 2.182621 3.783215 2.212521 4.054662 4.855788 4.166443 1.094223 2.492072 0.000000 2.561793 2.772470 2.186978 3.442016 3.880091 3.186901 3.787040 1.098089 2.488983 4.159302 4.866064 2.233135 4.061029 2.378500 0.000000 4.101597 3.744794 2.631237 2.939514 3.424434 3.476111 4.676521 1.502808 3.136951 3.281500 4.113577 2.424162 4.442081 3.181845 2.166571 0.000000 4.733326 4.318960 3.505756 3.421013 3.452882 3.550753 5.249286 2.361900 4.242110 3.783437 3.848415 2.413526 4.317728 3.176768 3.123889 1.335101 0.000000 4.803107 4.456475 3.114696 3.433637 4.199879 4.417813 5.307095 2.280524 3.278938 3.488038 4.877174 3.472590 5.435022 4.182443 2.675734 1.087031 2.150071 0.000000 4.157440 3.801450 3.556405 3.485324 2.978824 2.661368 4.727032 2.500115 4.524575 4.166130 3.307062 1.550467 3.142605 2.192731 3.266626 2.374177 1.510467 3.419106 0.000000 5.817660 5.365938 4.478439 4.205842 4.243058 4.530322 6.255456 3.407602 5.146747 4.358344 4.437779 3.458454 5.237431 4.175783 4.116260 2.150257 1.087259 2.577574 2.283390 0.000000 4.736203 4.579394 4.484438 4.561493 3.993370 3.443195 5.543102 3.253239 5.420866 5.261127 4.258982 2.208338 3.696931 2.348040 3.768265 3.112976 2.166715 4.100258 1.098564 2.678301 0.000000 4.639928 4.097251 3.968722 3.490488 2.687911 2.711901 4.851630 3.275102 5.000389 4.098418 2.653033 2.212937 2.998173 2.930800 4.176141 3.135199 2.168421 4.121780 1.098736 2.661997 1.756536 0.000000 C10H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:17,16,19,4,5,2,3,6,8,12/CRV:1.3,2.3,4.3,5.3/rA:22nHCCC3C3CHCHHHCHHHC3C3HCHHH/rB:s1;s2;s3;s4;s2s5;s2;s3;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s12s17;s17;s19;s19;/rC:1.9254,-.06,-1.8654;1.9227,-.0476,-.7686;1.0949,1.1156,-.1709;1.0255,.6766,1.2821;.9877,-.6623,1.3;1.0232,-1.142,-.1439;2.9509,-.0757,-.3952;-.3053,.7996,-.8265;1.4532,2.1313,-.3535;.9073,1.3464,2.1271;.8419,-1.301,2.1646;-.3523,-.7717,-.8016;1.3233,-2.1814,-.2978;-.3773,-1.1771,-1.8176;-.305,1.2,-1.8489;-1.5323,1.2131,-.0635;-2.2351,.1682,.3802;-1.7903,2.2545,.111;-1.6353,-1.1585,-.0218;-3.1457,.2374,.9702;-2.3309,-1.7395,-.6427;-1.4151,-1.782,.8557; 2.4676110 1.4657279 1.3480573 1 -388.272638349 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=123919682. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.20D-15 1.45D-09 XBig12= 9.46D+01 3.56D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.20D-15 1.45D-09 XBig12= 1.69D+01 9.90D-01. 66 vectors produced by pass 2 Test12= 7.20D-15 1.45D-09 XBig12= 1.15D-01 3.08D-02. 66 vectors produced by pass 3 Test12= 7.20D-15 1.45D-09 XBig12= 1.90D-04 1.45D-03. 66 vectors produced by pass 4 Test12= 7.20D-15 1.45D-09 XBig12= 1.72D-07 4.63D-05. 39 vectors produced by pass 5 Test12= 7.20D-15 1.45D-09 XBig12= 1.13D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 7.20D-15 1.45D-09 XBig12= 8.68D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 89.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT657.900S Mon Dec 1 21:48:43 2025 -10.18483 -10.18429 -10.18197 -10.18092 -10.17642 -10.17582 -10.17435 -10.17306 -10.17182 -10.17095 -0.87955 -0.80675 -0.72658 -0.71867 -0.67098 -0.66176 -0.55839 -0.55455 -0.53001 -0.50934 -0.49378 -0.47931 -0.45742 -0.41167 -0.39074 -0.38327 -0.36695 -0.35902 -0.34086 -0.33856 -0.32471 -0.31304 -0.30974 -0.30078 -0.23102 -0.22992 0.02303 0.03430 0.09315 0.12377 0.13316 0.14524 0.15119 0.15856 0.16794 0.17336 0.17853 0.18185 0.18758 0.20072 0.20342 0.21401 0.21629 0.24329 0.24770 0.27152 0.28536 0.32504 0.34990 0.36665 0.38479 0.43285 0.49141 0.52824 0.54972 0.57022 0.57452 0.58177 0.58861 0.60775 0.62058 0.63050 0.63842 0.64622 0.64762 0.66042 0.67089 0.69172 0.70487 0.72848 0.75118 0.77397 0.78487 0.80648 0.83038 0.83824 0.84986 0.85421 0.85660 0.86461 0.86814 0.89074 0.89788 0.91470 0.92542 0.93731 0.95619 0.95985 0.97839 0.99234 1.02616 1.05484 1.08445 1.11725 1.17483 1.21121 1.30003 1.31645 1.39301 1.40965 1.46341 1.47969 1.49514 1.55170 1.58423 1.60977 1.63566 1.67225 1.68238 1.72741 1.76204 1.80989 1.82333 1.82747 1.84229 1.86398 1.91631 1.93796 1.98119 1.99126 2.04077 2.06259 2.08293 2.09572 2.13029 2.13043 2.16478 2.18259 2.20682 2.22164 2.23802 2.28303 2.31509 2.31963 2.38812 2.40016 2.43143 2.47388 2.48329 2.50187 2.54652 2.56921 2.58795 2.64691 2.65754 2.67133 2.71177 2.73293 2.73433 2.83554 2.88262 2.89248 2.93441 2.97585 4.12458 4.20017 4.26499 4.31095 4.39320 4.49007 4.54252 4.61855 4.69070 4.87175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C C C C C H C H H H C H H H C C H C H H H 0.125088 -0.262271 -0.145054 -0.097308 -0.111164 -0.145723 0.138642 -0.138448 0.113826 0.125067 0.123958 -0.108646 0.115099 0.128018 0.129356 -0.093575 -0.110246 0.118464 -0.302637 0.119947 0.138528 0.139081 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 8 12 16 17 19 C C C C C C C C C C 0.001458 -0.031227 0.027758 0.012793 -0.030624 -0.009092 0.019372 0.024889 0.009701 -0.025029 0.00000 91.191 4.247 96.356 -6.013 -1.271 81.562 124.708 12.409 164.666 -9.689 -6.855 124.819 -10.4639 -5.6099 -1.0076 -0.0004 0.0005 0.0006 143.5869 198.4298 327.2218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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