Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5888,-1.3081,-.8091;.7153,1.5442,.0727;-1.8487,.1068,-1.6476;-1.1935,.7206,.0548;-1.1131,-.3581,1.2295;-2.0297,1.9002,.7549;2.9614,-1.5275,.3965;4.2982,-1.1755,-.2443;2.7391,-.7223,1.6704;2.9108,-3.0215,.7148;1.5364,.4529,-1.1475;-2.1219,-1.3703,1.3721;-2.8451,2.8076,.0053;-1.5908,-2.7124,.9282;-2.0385,3.8087,-.7917;5.1121,-1.353,.4627;4.4834,-1.7765,-1.134;4.3513,-.124,-.5301;2.8379,.3493,1.5041;3.4847,-1.0076,2.417;1.7481,-.8984,2.0869;3.7091,-3.2754,1.4147;1.9619,-3.298,1.1765;3.0442,-3.6322,-.1794;2.5345,.873,-1.2742;1.0078,.5569,-2.0946;-2.3924,-1.3781,2.4286;-3.0177,-1.1107,.8022;-3.5078,2.2423,-.6543;-3.4598,3.31,.7518;-.6889,-2.9814,1.4773;-2.3415,-3.4819,1.1115;-1.355,-2.7045,-.1343;-1.4734,3.3227,-1.5865;-2.7153,4.5262,-1.2568;-1.343,4.3594,-.1594; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1744.5172498371 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.593e-04 Time for diagonalization 0.250 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.134 sec Total time needed 0.386 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5888,-1.3081,-.8091;.7153,1.5442,.0727;-1.8487,.1068,-1.6476;-1.1935,.7206,.0548;-1.1131,-.3581,1.2295;-2.0297,1.9002,.7549;2.9614,-1.5275,.3965;4.2982,-1.1755,-.2443;2.7391,-.7223,1.6704;2.9108,-3.0215,.7148;1.5364,.4529,-1.1475;-2.1219,-1.3703,1.3721;-2.8451,2.8076,.0053;-1.5908,-2.7124,.9282;-2.0385,3.8086,-.7917;5.1121,-1.353,.4627;4.4834,-1.7765,-1.134;4.3513,-.124,-.5301;2.8379,.3493,1.5041;3.4847,-1.0076,2.417;1.7481,-.8984,2.0869;3.7091,-3.2754,1.4147;1.9619,-3.298,1.1765;3.0442,-3.6322,-.1794;2.5345,.873,-1.2742;1.0078,.5569,-2.0946;-2.3924,-1.3781,2.4286;-3.0177,-1.1107,.8022;-3.5078,2.2423,-.6543;-3.4598,3.31,.7518;-.6889,-2.9814,1.4773;-2.3415,-3.4819,1.1115;-1.355,-2.7045,-.1343;-1.4734,3.3227,-1.5865;-2.7153,4.5262,-1.2568;-1.343,4.3594,-.1594; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.5888,-1.3081,-.8091;.7153,1.5442,.0727;-1.8487,.1068,-1.6476;-1.1935,.7206,.0548;-1.1131,-.3581,1.2295;-2.0297,1.9002,.7549;2.9614,-1.5275,.3965;4.2982,-1.1755,-.2443;2.7391,-.7223,1.6704;2.9108,-3.0215,.7148;1.5364,.4529,-1.1475;-2.1219,-1.3703,1.3721;-2.8451,2.8076,.0053;-1.5908,-2.7124,.9282;-2.0385,3.8087,-.7917;5.1121,-1.353,.4627;4.4834,-1.7765,-1.134;4.3513,-.124,-.5301;2.8379,.3493,1.5041;3.4847,-1.0076,2.417;1.7481,-.8984,2.0869;3.7091,-3.2754,1.4147;1.9619,-3.298,1.1765;3.0442,-3.6322,-.1794;2.5345,.873,-1.2742;1.0078,.5569,-2.0946;-2.3924,-1.3781,2.4286;-3.0177,-1.1107,.8022;-3.5078,2.2423,-.6543;-3.4598,3.31,.7518;-.6889,-2.9814,1.4773;-2.3415,-3.4819,1.1115;-1.355,-2.7045,-.1343;-1.4734,3.3227,-1.5865;-2.7153,4.5262,-1.2568;-1.343,4.3594,-.1594; 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31.9743 32.3875 32.5970 32.9049 33.0068 33.2049 33.2745 33.6038 33.7019 34.1572 34.2653 34.4108 34.4807 34.7393 34.8824 35.0155 35.0444 35.2815 35.4612 35.6287 35.6868 35.9672 36.1674 36.2457 36.7529 36.9228 37.2457 37.5238 37.7116 38.0349 38.1070 38.4694 38.6061 38.7056 38.9277 39.3345 39.6748 39.8751 40.1202 40.3884 40.5958 40.6391 40.7164 41.0877 41.1642 41.2470 41.3671 41.4688 41.7765 41.7945 41.9335 42.0995 42.1996 42.4100 42.6332 42.8481 42.9550 43.0314 43.0713 43.3445 43.3815 43.4580 43.7479 44.0070 44.2516 44.3270 44.4896 44.6268 44.7821 44.9385 45.0282 45.1438 45.4130 45.4572 45.5279 45.6909 45.7840 45.9578 46.3766 46.4556 46.5310 46.7230 46.9447 47.1309 47.3953 47.4433 47.4903 47.5743 48.0221 48.0790 48.3712 48.6117 48.9370 49.0165 49.2187 49.7046 49.8120 50.0981 50.3093 50.5391 51.0927 51.2133 51.3858 51.5603 51.9073 52.0122 52.2433 52.6653 52.7051 53.2302 53.5506 53.8986 54.3604 54.5321 54.7676 55.0726 55.2617 55.4843 55.6989 56.1636 56.5830 56.9471 57.1028 57.4227 57.7994 57.9850 58.3134 58.4111 58.5484 58.9560 59.1097 59.5348 59.7681 59.9135 60.0609 60.4470 60.7910 61.0294 61.2541 61.6130 62.2173 62.5509 62.7180 62.9957 63.1924 63.3622 63.9085 64.4585 64.7314 64.9952 65.3412 65.7381 65.9486 66.4657 67.1153 67.1844 67.8962 68.1308 68.6689 69.0003 69.8039 70.1357 70.5082 70.6196 70.7693 70.9593 71.1285 71.3187 71.5680 71.8191 72.0698 72.2786 72.8695 73.0959 73.4413 73.6147 73.8581 73.9133 74.1063 74.6105 74.9031 75.1152 75.4249 75.7444 75.9759 76.3567 76.8948 77.2125 77.3399 77.5154 77.8863 77.9396 78.1844 78.5704 78.9801 79.0619 79.2395 79.5319 79.6483 79.8909 80.0813 80.5085 80.9312 80.9742 81.0638 81.2617 81.2796 81.6524 81.7872 82.0765 82.4945 82.8172 83.1340 83.5046 83.6293 83.9216 84.1839 84.3128 84.3751 84.6405 84.7572 85.0820 85.3504 85.5287 85.6040 85.7871 86.0850 86.2035 86.2677 86.4471 86.7435 86.8861 87.1404 87.3066 87.5333 87.6919 88.2398 88.4278 88.5601 88.6707 88.9732 89.2540 89.3703 89.5348 89.7911 89.9563 90.2648 90.3567 90.4927 90.7582 91.1267 91.7345 91.8386 92.0103 92.2831 92.5290 92.8472 93.0371 93.1439 93.4301 93.5302 93.6989 93.9053 93.9664 94.4798 94.6375 94.7059 94.9227 95.5884 95.8017 96.7294 97.0690 97.3207 97.5106 97.5387 97.6749 97.8204 98.0136 98.2348 98.6885 98.9698 99.3107 99.5027 99.8860 100.2059 100.2959 100.4459 100.5913 100.6691 100.7163 101.1161 101.1499 101.3473 101.5866 101.7538 102.0986 102.2648 102.6671 103.0148 103.1271 103.4199 103.7519 103.9974 104.4008 104.7428 104.8581 105.0617 105.2570 105.6604 105.7819 105.9426 106.1076 106.3623 106.6451 107.0097 107.2793 107.5580 107.8220 108.1847 108.6537 108.7580 108.9073 109.0176 109.5087 109.6740 110.1214 110.3027 110.5536 110.7316 110.9622 111.1754 111.4373 111.5050 111.6513 111.8269 112.1982 112.3976 112.9033 113.3434 113.4614 113.5370 113.6315 113.8294 114.0464 114.2744 114.2869 114.4280 114.6040 114.7064 114.8613 115.1836 115.2066 115.4993 115.7374 115.9643 116.1489 116.5051 116.8033 116.8913 117.2086 117.4057 117.4172 117.8530 118.1590 118.2284 118.5009 118.5359 118.9959 119.2523 119.6046 119.8815 120.8807 121.0221 121.3373 122.0601 122.2598 122.4898 122.6440 122.7880 122.9401 123.1006 123.5885 124.3933 125.9696 126.1223 126.4285 127.0319 127.1924 127.7368 127.9861 128.1204 128.4120 128.8728 129.1143 129.2285 129.3048 129.3747 129.5855 129.6569 130.1122 131.2748 131.5938 132.0941 132.2709 132.8489 133.0182 133.2004 133.3179 133.5714 133.6683 133.7777 134.0945 134.1596 134.4642 134.7531 134.7997 135.0716 135.1604 136.1142 136.2665 138.0270 138.2646 138.5392 141.0812 141.3523 141.4012 142.2799 142.3897 143.0847 143.3442 143.3932 143.5624 143.6974 144.5195 144.5939 144.8092 145.1475 145.3566 145.4038 145.5545 145.8853 146.8318 147.0660 147.4267 147.5687 147.7847 147.9335 148.1282 148.1665 148.4177 148.4414 148.5644 148.8069 148.9692 149.3577 149.5831 149.8826 149.9895 150.2002 150.3661 150.4950 150.7018 151.0303 152.1167 152.4525 153.1465 153.2956 153.5267 153.9801 154.4444 154.7658 154.8425 155.6544 155.8239 156.1518 156.6372 156.6896 156.8516 157.3392 157.7993 157.9139 158.0696 158.2264 158.5823 159.6474 160.3242 160.5582 161.6474 162.5250 163.3934 166.1148 167.4622 168.8333 169.9535 171.1366 173.9105 179.4032 181.9008 183.4473 184.0524 186.9793 187.3673 187.6428 188.0116 188.8978 189.3755 189.8942 190.2822 190.3039 190.9156 191.2068 191.7853 191.8038 193.0606 193.3027 194.3040 195.2951 196.8278 197.8184 199.0003 200.4094 201.5819 211.7550 219.3697 230.8902 247.5390 248.7942 249.0488 251.3739 255.7156 257.6551 259.1883 261.2423 264.7036 432.6772 522.5778 531.3097 545.3240 620.1226 629.3430 636.4391 636.9841 645.6898 646.2289 646.4072 646.7956 650.6374 1203.2125 1203.9749 0.0000000 0 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.112748 -0.142892 -0.412118 0.626431 -0.306108 -0.338166 0.146603 -0.300405 -0.296831 -0.278337 -0.161982 0.033306 0.022790 -0.239735 -0.242150 0.088296 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