Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.1102,-.8382,-2.1468;6.3853,-2.3905,-.8423;5.1865,-1.7463,-2.4962;-2.916,2.1124,1.8359;.6803,-1.4041,1.6302;-2.1277,3.9547,2.5727;5.509,-.3456,-.797;-2.3464,3.7122,.3464;-4.0401,-.61,-1.0633;-2.4606,.1342,.6062;-2.8932,-.7802,-.3749;-4.4783,1.4067,.1716;-4.7953,.4215,-.8159;-3.3033,1.2397,.8463;-1.2399,-.0918,1.2719;-.9125,-2.1416,-.0094;-2.0991,-1.9119,-.654;-.4977,-1.1939,.9597;-6.0567,.5629,-1.6265;-5.3902,2.5671,.4262;-.0801,-3.3528,-.3012;-6.2252,-.4879,-2.7097;1.8427,-1.1022,.9951;1.9,-.4215,-.2153;3.0159,-1.5062,1.6232;-2.4476,3.3133,1.4666;3.1288,-.1836,-.8103;4.2403,-1.2564,1.0313;4.2882,-.6096,-.1927;-1.6104,5.2693,2.4071;6.0311,-1.3195,-1.5568;-.884,.5911,2.0317;-2.4625,-2.6037,-1.4034;-6.9178,.5327,-.9496;-6.08,1.5632,-2.071;-5.2187,3.3667,-.297;-6.4361,2.2751,.3479;-5.2528,2.9858,1.4214;.8705,-3.0907,-.7691;.1527,-3.9074,.6081;-.6053,-4.0236,-.9783;-6.2552,-1.4918,-2.2909;-7.1541,-.3168,-3.2537;-5.4035,-.4595,-3.4233;.9997,-.0782,-.7064;2.9625,-2.0207,2.5733;3.1778,.3423,-1.7542;5.1522,-1.5643,1.5244;-1.4163,5.6376,3.4101;-2.3284,5.9231,1.9121;-.683,5.2659,1.8347; 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 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3035.6376295939 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 4.411e-06 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.666 sec 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.1102,-.8382,-2.1468;6.3853,-2.3905,-.8423;5.1865,-1.7463,-2.4962;-2.916,2.1124,1.8359;.6803,-1.4041,1.6302;-2.1277,3.9547,2.5727;5.509,-.3456,-.797;-2.3464,3.7122,.3464;-4.0401,-.61,-1.0633;-2.4606,.1342,.6062;-2.8932,-.7802,-.3749;-4.4783,1.4067,.1716;-4.7953,.4215,-.8159;-3.3033,1.2397,.8463;-1.2399,-.0918,1.2719;-.9125,-2.1416,-.0094;-2.0991,-1.9119,-.654;-.4977,-1.1939,.9597;-6.0567,.5629,-1.6265;-5.3902,2.5671,.4262;-.0801,-3.3528,-.3012;-6.2252,-.4879,-2.7097;1.8427,-1.1022,.9951;1.9,-.4215,-.2153;3.0159,-1.5062,1.6232;-2.4476,3.3133,1.4666;3.1288,-.1836,-.8103;4.2403,-1.2564,1.0313;4.2882,-.6096,-.1927;-1.6104,5.2693,2.4071;6.0311,-1.3195,-1.5568;-.884,.5911,2.0317;-2.4625,-2.6037,-1.4034;-6.9178,.5327,-.9496;-6.08,1.5632,-2.071;-5.2187,3.3667,-.297;-6.4361,2.2751,.3479;-5.2528,2.9858,1.4214;.8705,-3.0907,-.7691;.1527,-3.9074,.6081;-.6053,-4.0236,-.9783;-6.2552,-1.4918,-2.2909;-7.1541,-.3168,-3.2537;-5.4035,-.4595,-3.4233;.9997,-.0782,-.7064;2.9625,-2.0207,2.5733;3.1778,.3423,-1.7542;5.1522,-1.5643,1.5244;-1.4163,5.6376,3.4101;-2.3284,5.9231,1.9121;-.683,5.2659,1.8347; 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 4 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:7.1102,-.8382,-2.1468;6.3853,-2.3905,-.8423;5.1865,-1.7463,-2.4962;-2.916,2.1124,1.8359;.6803,-1.4041,1.6302;-2.1277,3.9547,2.5727;5.509,-.3456,-.797;-2.3464,3.7122,.3464;-4.0401,-.61,-1.0633;-2.4606,.1342,.6062;-2.8932,-.7802,-.3749;-4.4783,1.4067,.1716;-4.7953,.4215,-.8159;-3.3033,1.2397,.8463;-1.2399,-.0918,1.2719;-.9125,-2.1416,-.0094;-2.0991,-1.9119,-.654;-.4977,-1.1939,.9597;-6.0567,.5629,-1.6265;-5.3902,2.5671,.4262;-.0801,-3.3528,-.3012;-6.2252,-.4879,-2.7097;1.8427,-1.1022,.9951;1.9,-.4215,-.2153;3.0159,-1.5062,1.6232;-2.4476,3.3133,1.4666;3.1288,-.1836,-.8103;4.2403,-1.2564,1.0313;4.2882,-.6096,-.1927;-1.6104,5.2693,2.4071;6.0311,-1.3195,-1.5568;-.884,.5911,2.0317;-2.4625,-2.6037,-1.4034;-6.9178,.5327,-.9496;-6.08,1.5632,-2.071;-5.2187,3.3667,-.297;-6.4361,2.2751,.3479;-5.2528,2.9858,1.4214;.8705,-3.0907,-.7691;.1527,-3.9074,.6081;-.6053,-4.0236,-.9783;-6.2552,-1.4918,-2.2909;-7.1541,-.3168,-3.2537;-5.4035,-.4595,-3.4233;.9997,-.0782,-.7064;2.9625,-2.0207,2.5733;3.1778,.3423,-1.7542;5.1522,-1.5643,1.5244;-1.4163,5.6376,3.4101;-2.3284,5.9231,1.9121;-.683,5.2659,1.8347; -1581.00249598 3035.63762959 -4616.64012557 -8200.05077191 3583.41064634 -3155.86192966 1574.85943368 2.00390071 112.999964662995 112.999964662995 225.999929325989 -144.869397870969 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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31.0327 31.1132 31.2938 31.2995 31.3499 31.5333 31.7245 31.8363 31.9423 32.0116 32.1285 32.2324 32.3979 32.5289 32.6049 32.8064 32.9052 32.9818 33.0883 33.3281 33.5553 33.6430 33.8076 33.9062 34.2405 34.2934 34.6041 34.6498 34.7128 34.7917 34.9600 35.1133 35.1987 35.4073 35.7616 35.8215 35.9814 36.0907 36.2240 36.4502 36.5963 36.8222 37.0082 37.0465 37.1333 37.2290 37.3598 37.6889 37.7627 37.9629 38.0115 38.1577 38.2957 38.3541 38.6250 38.7125 38.8241 39.3074 39.3575 39.5629 39.7015 39.7512 39.9038 39.9988 40.0397 40.4011 40.5220 40.6839 40.9155 40.9982 41.0185 41.0651 41.2729 41.4980 41.5367 41.7091 41.7780 41.8731 42.2462 42.3341 42.4488 42.5504 42.8004 42.8701 42.9909 43.1133 43.1824 43.2374 43.3492 43.4522 43.5087 43.7088 43.8017 43.8991 43.9117 44.0775 44.2889 44.3979 44.5447 44.6588 44.7350 44.9081 45.0627 45.1216 45.2545 45.4084 45.6193 45.7229 45.8797 45.9180 46.2020 46.2527 46.2985 46.3778 46.6064 46.7678 46.8227 47.1178 47.1908 47.3887 47.5606 47.7647 47.8567 47.9774 48.3038 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151.9286 152.1400 152.2999 152.5717 152.7392 153.1066 153.2405 153.3658 153.6619 153.9208 154.3149 154.3994 154.7282 154.7946 154.9957 155.3729 155.5255 156.0274 156.5475 156.7861 157.1506 157.2357 157.3040 157.6363 158.0976 158.3197 158.5950 158.8727 158.9902 159.8167 159.9296 160.4200 160.8959 161.2740 162.1695 162.2543 163.7321 164.1229 164.2904 165.0330 166.0653 166.1906 167.0963 167.6337 168.3442 168.5820 169.8434 170.4715 170.9340 171.8573 173.0076 173.6418 175.6924 176.8677 178.3083 178.3642 178.4943 179.0077 179.7647 180.3607 182.3220 182.5371 183.4298 184.1006 185.2971 185.4650 185.7392 186.0391 186.8337 187.3747 187.9853 188.4256 188.5128 188.6013 188.6799 188.7716 188.8951 188.9958 189.2300 189.7300 190.9628 191.3132 191.5553 191.8230 192.5843 192.8625 192.9834 194.4570 194.9854 195.0894 195.1775 195.6793 196.5398 197.2844 197.3810 199.1374 200.2343 200.8908 201.0151 204.7333 205.1243 206.5377 206.7929 207.6541 207.7562 208.0054 209.7704 209.8294 210.3678 228.2932 228.4666 228.6328 232.5063 232.7362 235.1419 239.1330 241.1790 242.0941 243.9579 245.2209 246.9163 247.1144 249.5050 250.2602 618.8391 620.1304 629.5760 630.2209 631.8102 632.2573 633.1040 633.6261 634.6555 635.8792 637.2036 637.9899 638.7291 640.7329 642.6965 643.9878 647.2435 647.7037 648.1824 649.0995 655.9149 657.0898 896.4263 1197.9213 1205.5315 1208.4496 1211.8528 1216.8382 1555.6801 1555.9504 1560.2176 -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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.156240 -0.172914 -0.168986 -0.305839 -0.297060 -0.263569 -0.296448 -0.353585 -0.308426 -0.026314 0.084521 0.006770 0.179690 0.235666 -0.092778 -0.000408 -0.180932 0.108972 -0.129890 -0.285550 -0.213456 -0.240063 0.234245 -0.150872 -0.194085 0.477933 -0.139372 -0.096713 0.163317 -0.127237 0.575580 0.130713 0.106914 0.074946 0.081147 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3.7996 3.8643 4.0259 4.3649 4.0680 4.0334 3.8490 3.8865 4.6310 1.0279 1.0369 1.0026 0.9982 0.9930 1.0022 1.0089 0.9989 0.9986 1.0071 1.0128 1.0042 1.0115 1.0098 1.0149 1.0073 1.0082 0.9945 0.9934 0.9931 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1760 1.1233 1.1220 0.8897 1.1137 0.9013 1.0011 1.2153 0.8905 0.8105 1.1768 1.9919 1.3309 1.5747 1.2785 1.1688 1.1746 1.3501 1.2210 1.5964 0.9274 0.9432 1.6336 0.9379 1.5602 1.2430 0.9689 0.9411 0.9491 0.9978 0.9999 0.9902 0.9819 0.9939 0.9674 0.9917 0.9933 0.9905 1.0001 0.9929 1.3237 1.3960 1.4228 0.9706 1.4621 0.9710 1.4695 0.9661 1.4324 0.9696 0.9828 0.9803 0.9814 0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50 -0.024785587 -1581.027281567241 -58.21273 57.21794 -0.99479 12.47047 -11.59758 0.87290 3.11767 -2.34191 0.77576 1.53407 3.89929