Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.3151,.0744,.846;.4459,.7854,-.0077;.9651,-.4041,-.9605;.3341,2.0182,-.8302;1.3733,.9647,1.3431;-2.1588,-.5633,-.635;1.3025,-1.6871,-.4312;2.1905,1.5548,1.2473;1.5516,.1555,1.9243;-3.1788,-.7931,-.3339;-1.6888,-1.4732,-1.0014;-2.1925,.1869,-1.4218;2.226,-1.6407,.1479;1.4488,-2.3549,-1.2765;.5076,-2.0904,.1998; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 520.9792222271 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 4.864e-04 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.057 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.3151,.0744,.846;.4459,.7854,-.0077;.9651,-.4041,-.9605;.3341,2.0182,-.8302;1.3733,.9647,1.3431;-2.1588,-.5633,-.635;1.3025,-1.6871,-.4312;2.1905,1.5548,1.2473;1.5517,.1555,1.9243;-3.1788,-.7931,-.3339;-1.6888,-1.4732,-1.0014;-2.1925,.1869,-1.4218;2.226,-1.6407,.1479;1.4488,-2.3549,-1.2765;.5076,-2.0904,.1998; 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" 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.3151,.0744,.846;.4459,.7854,-.0077;.9651,-.4041,-.9605;.3341,2.0182,-.8302;1.3733,.9647,1.3431;-2.1588,-.5633,-.635;1.3025,-1.6871,-.4312;2.1905,1.5548,1.2473;1.5516,.1555,1.9243;-3.1788,-.7931,-.3339;-1.6888,-1.4732,-1.0014;-2.1925,.1869,-1.4218;2.226,-1.6407,.1479;1.4488,-2.3549,-1.2765;.5076,-2.0904,.1998; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 919 GEPOL Volume 976.0275 GEPOL Surface-area 573.6041 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1025.94824641 520.97922223 -1546.92746864 -2449.52531970 902.59785106 -0.04016195 -2049.15144374 1023.20319733 2.00268280 36.999974244768 36.999974244768 73.999948489537 -62.573849120848 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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-2102.6380 -524.3309 -522.5404 -392.6983 -280.9392 -280.3098 -219.1883 -183.9241 -163.4951 -163.4055 -163.2801 -133.6747 -133.6529 -133.6053 -32.2011 -29.8771 -27.3754 -24.6314 -22.4003 -21.0033 -18.4733 -17.0220 -16.7211 -15.8662 -15.4389 -14.7591 -14.1562 -13.9057 -13.2610 -12.6368 -12.2590 -11.5099 -11.2870 -10.7268 -10.6096 -9.4252 2.3926 3.0679 3.6887 3.7777 4.2782 4.5072 4.8270 5.2147 5.5527 5.6083 5.7106 6.1517 6.4583 6.6858 7.2748 8.0541 8.1679 8.5490 8.7317 8.9981 9.4037 9.5647 10.0973 10.5482 10.7280 10.9647 11.7184 12.0358 12.4914 12.5907 12.9145 13.4721 13.7720 14.2022 14.3428 14.5033 14.6827 14.8533 15.2080 15.2795 15.4654 15.7521 15.8903 16.4048 16.7564 17.3105 17.7163 18.7012 18.7839 19.1251 19.2950 19.6816 20.3570 21.2421 21.8993 22.2546 22.5474 23.2123 23.8284 24.3502 25.0039 25.4056 25.6887 26.2274 26.5375 27.1091 27.5186 27.8381 28.1615 28.3917 29.1123 29.4661 29.9355 30.4318 30.5490 31.2708 31.6419 32.1519 32.6971 33.0659 33.2123 33.9322 34.2230 34.6841 35.2636 36.3350 36.8897 37.9644 38.3132 38.5750 39.3203 39.6751 39.9074 40.2992 40.7541 41.1080 41.4377 41.6606 42.1085 42.2819 42.4015 42.6165 43.1477 43.4506 44.1683 44.5634 44.8628 45.0817 45.6649 45.9715 45.9893 46.5305 46.8325 47.3769 47.9783 48.5389 49.1921 49.7413 50.1643 50.8000 51.9563 52.1482 52.9022 53.1535 53.3646 53.9025 54.4742 56.1479 56.6220 57.4180 58.0485 58.3092 59.8442 60.8930 61.2880 62.6370 62.6949 63.8893 64.2484 64.6591 65.2670 65.4733 66.1235 66.7485 67.8811 69.5330 69.8671 70.3970 71.7629 71.8405 72.6789 72.9406 73.9497 75.0862 75.6280 76.6730 77.6279 78.7551 78.9970 79.1973 80.1170 80.7016 81.5674 82.2349 82.6256 82.8612 83.3904 83.9247 84.0921 84.1831 84.6644 85.0954 85.9729 86.4997 86.7692 87.6263 88.2248 88.8078 89.4802 91.3236 91.5123 92.7671 92.8592 92.8888 93.3479 93.8436 94.1726 96.0424 96.6239 96.9338 97.1706 97.5894 98.3361 99.4980 100.0453 100.4883 101.2636 101.5509 102.2266 102.9620 103.0499 103.4321 105.7041 105.9792 106.7721 107.2337 107.4273 107.8861 108.1155 109.0788 109.6702 111.0284 111.6820 111.7916 112.0683 112.7156 113.3520 113.6229 114.6429 115.3064 116.1984 116.3555 117.5122 117.6628 118.0771 118.4398 119.1529 119.9900 124.2755 124.5301 124.7281 125.9614 126.6222 126.9542 127.0420 127.4042 127.8538 132.4438 132.8338 133.6842 137.2150 137.6292 138.3305 139.1515 139.4624 140.7757 141.1867 141.3708 142.1940 142.6554 143.3118 143.4279 143.7076 144.1254 144.4408 145.1949 145.8440 146.3258 147.2208 147.4987 148.0176 148.2305 148.5940 149.3252 151.5960 152.0297 152.3276 153.3563 153.8696 154.4388 155.0994 155.3442 155.8670 157.2351 158.0956 162.6141 163.3775 166.0954 166.9679 167.5359 168.8798 172.7669 175.4105 175.7756 176.2186 177.9553 179.2673 182.1892 184.0132 184.7108 186.0460 187.4180 187.7170 188.6420 189.8612 190.0132 190.7401 191.3102 194.7420 198.1640 200.2334 212.4973 226.6470 235.4196 246.7070 254.6895 259.9674 457.6495 524.8101 638.8342 642.7804 886.6308 1193.2359 1198.6234 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.180587 0.787052 -0.361880 -0.677059 -0.356223 -0.239844 -0.113666 0.192678 0.194901 0.135086 0.123911 0.130055 0.125368 0.130972 0.109236 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1806 14.2129 8.3619 8.6771 7.3562 6.2398 6.1137 0.8073 0.8051 0.8649 0.8761 0.8699 0.8746 0.8690 0.8908 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1806 0.7871 -0.3619 -0.6771 -0.3562 -0.2398 -0.1137 0.1927 0.1949 0.1351 0.1239 0.1301 0.1254 0.1310 0.1092 2.2661 5.4477 2.0057 1.9330 3.0987 3.9240 3.8316 1.0074 1.0045 0.9978 1.0007 1.0065 0.9947 0.9894 0.9950 2.2661 5.4477 2.0057 1.9330 3.0987 3.9240 3.8316 1.0074 1.0045 0.9978 1.0007 1.0065 0.9947 0.9894 0.9950 -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 1.1429 0.9962 1.1195 1.8974 1.1661 0.8659 0.9503 0.9477 0.9636 0.9786 0.9704 0.9811 0.9760 0.9698 0 1 0 5 1 2 1 3 1 4 2 6 4 7 4 8 5 9 5 10 5 11 6 12 6 13 6 14 -0.004681860 -1025.952928271164 0.37150 0.32777 0.69927 -8.25560 5.58248 -2.67312 -0.69381 1.84572 1.15191 2.99357 7.60905