Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.6199,.9899,-.6679;-1.2458,1.1731,1.1152;3.778,-1.2702,-.0334;-.4462,1.1912,-1.0106;1.5721,-.1551,-.4481;3.0323,-.0205,-.0425;.9562,1.2229,-.6581;3.2728,-2.1765,.979;5.1764,-.9906,.2273;-3.773,.8936,.1775;-3.981,-.4953,.7459;-1.4189,1.1102,-.0913;-4.0619,-1.5838,-.3129;1.4931,-.7292,-1.3748;1.0007,-.6897,.3145;3.0841,.4802,.9401;3.5264,.6516,-.7503;1.0825,1.8354,.235;1.4796,1.7413,-1.4617;-.6849,1.0392,-1.9782;3.873,-3.0866,.9943;2.2468,-2.4738,.7656;3.2945,-1.7468,1.9925;5.579,-.3251,-.5374;5.7579,-1.9128,.1995;5.3511,-.5173,1.2057;-4.6057,1.1566,-.4749;-3.7268,1.6418,.9705;-3.2021,-.7332,1.4728;-4.9184,-.4578,1.307;-4.3138,-2.5431,.1392;-4.8287,-1.3596,-1.0566;-3.1158,-1.7147,-.8388; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 836.7309660634 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 6.596e-05 Time for diagonalization 0.189 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.276 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.6199,.9899,-.6679;-1.2458,1.1731,1.1152;3.778,-1.2702,-.0334;-.4462,1.1912,-1.0106;1.5721,-.1551,-.4481;3.0323,-.0205,-.0425;.9562,1.2229,-.6581;3.2728,-2.1765,.979;5.1764,-.9906,.2273;-3.773,.8936,.1775;-3.981,-.4953,.7459;-1.4189,1.1102,-.0913;-4.0619,-1.5838,-.3129;1.4931,-.7292,-1.3748;1.0007,-.6897,.3145;3.0841,.4802,.9401;3.5264,.6516,-.7503;1.0825,1.8354,.235;1.4796,1.7413,-1.4617;-.6849,1.0392,-1.9782;3.873,-3.0866,.9943;2.2468,-2.4738,.7656;3.2945,-1.7468,1.9925;5.579,-.3251,-.5374;5.7579,-1.9128,.1995;5.3511,-.5173,1.2057;-4.6057,1.1566,-.4749;-3.7268,1.6418,.9705;-3.2021,-.7332,1.4728;-4.9184,-.4578,1.307;-4.3138,-2.5431,.1392;-4.8287,-1.3596,-1.0566;-3.1158,-1.7147,-.8388; 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 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.6199,.9899,-.6679;-1.2458,1.1731,1.1152;3.778,-1.2702,-.0334;-.4462,1.1912,-1.0106;1.5721,-.1551,-.4481;3.0323,-.0205,-.0425;.9562,1.2229,-.6581;3.2728,-2.1765,.979;5.1764,-.9906,.2273;-3.773,.8936,.1775;-3.981,-.4953,.7459;-1.4189,1.1102,-.0913;-4.0619,-1.5838,-.3129;1.4931,-.7292,-1.3748;1.0007,-.6897,.3145;3.0841,.4802,.9401;3.5264,.6516,-.7503;1.0825,1.8354,.235;1.4796,1.7413,-1.4617;-.6849,1.0392,-1.9782;3.873,-3.0866,.9943;2.2468,-2.4738,.7656;3.2945,-1.7468,1.9925;5.579,-.3251,-.5374;5.7579,-1.9128,.1995;5.3511,-.5173,1.2057;-4.6057,1.1566,-.4749;-3.7268,1.6418,.9705;-3.2021,-.7332,1.4728;-4.9184,-.4578,1.307;-4.3138,-2.5431,.1392;-4.8287,-1.3596,-1.0566;-3.1158,-1.7147,-.8388; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2014 GEPOL Volume 1437.9711 GEPOL Surface-area 916.9441 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06034180 836.73096606 -1451.79130787 -2495.38732168 1043.59601381 -0.02694655 -1227.26924425 612.20890245 2.00465762 52.000060991148 52.000060991148 104.000121982297 -59.910443961913 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 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95.2254 95.5088 96.3349 96.4649 96.5293 96.8247 97.0402 97.4187 97.7236 97.8789 98.1884 98.5720 98.8758 99.0842 99.1807 99.4082 99.8356 99.9009 100.0759 100.3303 100.6669 100.8436 101.1023 101.2822 101.6671 101.7942 102.2801 102.3887 102.6519 102.8394 103.1464 103.4027 103.5128 103.7590 104.3111 104.5020 104.6566 104.9470 105.1891 105.4221 105.7225 106.0775 106.5055 106.7051 106.9343 107.0571 107.3512 107.6733 107.7768 108.0784 108.3192 108.5702 108.8276 108.9109 109.1546 109.4837 109.6816 109.9232 109.9737 110.4695 110.5559 110.6361 110.9095 111.4849 111.8704 112.1532 112.4195 112.5761 112.8523 113.0583 113.2074 113.3639 113.4507 113.7957 113.9882 114.3095 114.4794 114.6056 114.7298 114.9906 115.1310 115.3684 115.8077 116.0477 116.2421 116.4681 116.7064 116.8031 117.0548 117.2658 117.3625 117.9639 118.2752 118.3450 118.8108 118.9107 119.0551 119.2373 119.5499 119.6300 120.1713 120.4236 120.5126 120.6969 120.7908 121.1706 121.3109 121.5601 121.8922 122.0133 122.3731 122.6866 122.9106 123.5608 123.9876 124.5214 124.7205 125.2060 125.3872 125.8449 126.5514 127.1342 127.3157 127.9952 128.5660 128.8422 128.9374 129.2013 129.6124 129.8185 130.2569 130.3539 130.9987 131.0263 131.3800 131.9256 132.6598 132.9203 133.4834 133.5307 133.7191 133.9723 134.3917 135.2019 135.4551 135.6482 135.9116 136.3154 136.6209 136.9933 137.1775 137.6268 137.7744 138.2804 138.7589 139.0501 139.2858 139.4786 140.0726 140.4138 140.6313 141.1439 141.3528 141.6124 142.0328 142.1552 142.8016 143.5237 143.6336 144.0989 144.3877 144.6264 144.9047 145.1888 145.6429 145.9757 146.1361 146.7409 146.8887 146.9178 147.5387 147.8051 148.1655 148.4413 148.6863 148.8140 149.0545 149.0779 149.6689 149.7455 150.1582 150.4903 150.9259 151.0694 151.6618 151.9935 152.1502 152.3780 152.6800 152.9400 153.4277 153.5417 153.6639 154.1240 154.5238 154.6613 154.8588 155.3300 155.4441 155.6631 155.8047 155.9354 156.4359 156.8798 157.2423 157.6890 157.9279 158.0799 158.3220 158.6095 158.7511 158.9365 159.1284 159.6244 160.2845 160.4596 160.8139 161.2831 162.3222 162.8352 164.7203 165.8801 166.4164 167.3779 168.6191 169.8961 170.9650 172.9857 174.6075 177.1038 178.1173 178.6697 181.2234 181.2464 186.3240 186.4667 188.0960 193.0926 194.0604 195.6830 199.3970 206.1617 207.0184 637.8765 639.0967 640.4796 640.5337 642.0786 646.3341 646.4128 646.7664 647.9980 895.2563 901.7043 1197.6612 1208.9682 -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 O O N N 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 -0.344533 -0.578627 -0.230673 -0.238155 -0.070651 -0.122908 -0.045441 -0.201611 -0.192943 0.017560 -0.107121 0.536489 -0.264709 0.063536 0.073918 0.072659 0.087029 0.091770 0.106200 0.178770 0.101816 0.100414 0.079021 0.098786 0.100926 0.075698 0.111898 0.104325 0.066104 0.075915 0.092901 0.080852 0.080786 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 O O N N 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 8.3445 8.5786 7.2307 7.2382 6.0707 6.1229 6.0454 6.2016 6.1929 5.9824 6.1071 5.4635 6.2647 0.9365 0.9261 0.9273 0.9130 0.9082 0.8938 0.8212 0.8982 0.8996 0.9210 0.9012 0.8991 0.9243 0.8881 0.8957 0.9339 0.9241 0.9071 0.9191 0.9192 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3445 -0.5786 -0.2307 -0.2382 -0.0707 -0.1229 -0.0454 -0.2016 -0.1929 0.0176 -0.1071 0.5365 -0.2647 0.0635 0.0739 0.0727 0.0870 0.0918 0.1062 0.1788 0.1018 0.1004 0.0790 0.0988 0.1009 0.0757 0.1119 0.1043 0.0661 0.0759 0.0929 0.0809 0.0808 2.0551 1.9138 2.8955 3.2062 3.7871 3.9505 3.8824 3.9305 3.9282 3.8555 3.8618 4.2775 3.9257 1.0293 1.0254 1.0075 1.0007 1.0172 1.0041 1.0139 0.9948 0.9946 1.0038 0.9965 0.9947 1.0040 0.9972 1.0153 1.0227 1.0132 1.0047 1.0011 1.0080 2.0551 1.9138 2.8955 3.2062 3.7871 3.9505 3.8824 3.9305 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